XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:25 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_5.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_5.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_5.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_5.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_5.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2561.2 COOR>REMARK E-NOE_restraints: 30.7481 COOR>REMARK E-CDIH_restraints: 6.0249 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.155163E-02 COOR>REMARK RMS-CDIH_restraints: 0.828708 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 4 16 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 2.499 -0.981 -1.390 1.00 0.00 COOR>ATOM 2 CB MET 1 1.130 0.315 -2.408 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.043000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.085000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.805000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -11.065000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.113000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.153000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1749(MAXA= 36000) NBOND= 1749(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2397(MAXA= 36000) NBOND= 2181(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1794(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1794(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1794(MAXA= 36000) NBOND= 1779(MAXB= 36000) NTHETA= 3103(MAXT= 36000) NGRP= 143(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2442(MAXA= 36000) NBOND= 2211(MAXB= 36000) NTHETA= 3319(MAXT= 36000) NGRP= 359(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1938(MAXA= 36000) NBOND= 1875(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 191(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2106(MAXA= 36000) NBOND= 1987(MAXB= 36000) NTHETA= 3207(MAXT= 36000) NGRP= 247(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2754(MAXA= 36000) NBOND= 2419(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 463(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2121(MAXA= 36000) NBOND= 1997(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 252(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2769(MAXA= 36000) NBOND= 2429(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 468(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2190(MAXA= 36000) NBOND= 2043(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 275(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2838(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2229(MAXA= 36000) NBOND= 2069(MAXB= 36000) NTHETA= 3248(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2877(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2229(MAXA= 36000) NBOND= 2069(MAXB= 36000) NTHETA= 3248(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2877(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2229(MAXA= 36000) NBOND= 2069(MAXB= 36000) NTHETA= 3248(MAXT= 36000) NGRP= 288(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2877(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 504(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2244(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 293(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2892(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2244(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 293(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2892(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2244(MAXA= 36000) NBOND= 2079(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 293(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2892(MAXA= 36000) NBOND= 2511(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 509(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2280(MAXA= 36000) NBOND= 2103(MAXB= 36000) NTHETA= 3265(MAXT= 36000) NGRP= 305(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2928(MAXA= 36000) NBOND= 2535(MAXB= 36000) NTHETA= 3481(MAXT= 36000) NGRP= 521(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2454(MAXA= 36000) NBOND= 2219(MAXB= 36000) NTHETA= 3323(MAXT= 36000) NGRP= 363(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3102(MAXA= 36000) NBOND= 2651(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 579(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2589(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3237(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2589(MAXA= 36000) NBOND= 2309(MAXB= 36000) NTHETA= 3368(MAXT= 36000) NGRP= 408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3237(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3584(MAXT= 36000) NGRP= 624(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2763(MAXA= 36000) NBOND= 2425(MAXB= 36000) NTHETA= 3426(MAXT= 36000) NGRP= 466(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3411(MAXA= 36000) NBOND= 2857(MAXB= 36000) NTHETA= 3642(MAXT= 36000) NGRP= 682(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2808(MAXA= 36000) NBOND= 2455(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 481(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3456(MAXA= 36000) NBOND= 2887(MAXB= 36000) NTHETA= 3657(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3009(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3508(MAXT= 36000) NGRP= 548(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3657(MAXA= 36000) NBOND= 3021(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 764(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3009(MAXA= 36000) NBOND= 2589(MAXB= 36000) NTHETA= 3508(MAXT= 36000) NGRP= 548(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3657(MAXA= 36000) NBOND= 3021(MAXB= 36000) NTHETA= 3724(MAXT= 36000) NGRP= 764(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3081(MAXA= 36000) NBOND= 2637(MAXB= 36000) NTHETA= 3532(MAXT= 36000) NGRP= 572(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3729(MAXA= 36000) NBOND= 3069(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 788(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3324(MAXA= 36000) NBOND= 2799(MAXB= 36000) NTHETA= 3613(MAXT= 36000) NGRP= 653(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3972(MAXA= 36000) NBOND= 3231(MAXB= 36000) NTHETA= 3829(MAXT= 36000) NGRP= 869(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3528(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3528(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3528(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3633(MAXA= 36000) NBOND= 3005(MAXB= 36000) NTHETA= 3716(MAXT= 36000) NGRP= 756(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4281(MAXA= 36000) NBOND= 3437(MAXB= 36000) NTHETA= 3932(MAXT= 36000) NGRP= 972(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3693(MAXA= 36000) NBOND= 3045(MAXB= 36000) NTHETA= 3736(MAXT= 36000) NGRP= 776(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4341(MAXA= 36000) NBOND= 3477(MAXB= 36000) NTHETA= 3952(MAXT= 36000) NGRP= 992(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3705(MAXA= 36000) NBOND= 3053(MAXB= 36000) NTHETA= 3740(MAXT= 36000) NGRP= 780(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4353(MAXA= 36000) NBOND= 3485(MAXB= 36000) NTHETA= 3956(MAXT= 36000) NGRP= 996(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4533(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1056(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3999(MAXA= 36000) NBOND= 3249(MAXB= 36000) NTHETA= 3838(MAXT= 36000) NGRP= 878(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4647(MAXA= 36000) NBOND= 3681(MAXB= 36000) NTHETA= 4054(MAXT= 36000) NGRP= 1094(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4104(MAXA= 36000) NBOND= 3319(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4293(MAXA= 36000) NBOND= 3445(MAXB= 36000) NTHETA= 3936(MAXT= 36000) NGRP= 976(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4491(MAXA= 36000) NBOND= 3577(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 1042(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5139(MAXA= 36000) NBOND= 4009(MAXB= 36000) NTHETA= 4218(MAXT= 36000) NGRP= 1258(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4497(MAXA= 36000) NBOND= 3581(MAXB= 36000) NTHETA= 4004(MAXT= 36000) NGRP= 1044(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5145(MAXA= 36000) NBOND= 4013(MAXB= 36000) NTHETA= 4220(MAXT= 36000) NGRP= 1260(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5220(MAXA= 36000) NBOND= 4063(MAXB= 36000) NTHETA= 4245(MAXT= 36000) NGRP= 1285(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4764(MAXA= 36000) NBOND= 3759(MAXB= 36000) NTHETA= 4093(MAXT= 36000) NGRP= 1133(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5412(MAXA= 36000) NBOND= 4191(MAXB= 36000) NTHETA= 4309(MAXT= 36000) NGRP= 1349(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4917(MAXA= 36000) NBOND= 3861(MAXB= 36000) NTHETA= 4144(MAXT= 36000) NGRP= 1184(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5565(MAXA= 36000) NBOND= 4293(MAXB= 36000) NTHETA= 4360(MAXT= 36000) NGRP= 1400(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4935(MAXA= 36000) NBOND= 3873(MAXB= 36000) NTHETA= 4150(MAXT= 36000) NGRP= 1190(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5583(MAXA= 36000) NBOND= 4305(MAXB= 36000) NTHETA= 4366(MAXT= 36000) NGRP= 1406(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5589(MAXA= 36000) NBOND= 4309(MAXB= 36000) NTHETA= 4368(MAXT= 36000) NGRP= 1408(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4941(MAXA= 36000) NBOND= 3877(MAXB= 36000) NTHETA= 4152(MAXT= 36000) NGRP= 1192(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4941 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 3 atoms have been selected out of 4941 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 1 atoms have been selected out of 4941 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4941 SELRPN: 2 atoms have been selected out of 4941 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4941 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4941 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3264 atoms have been selected out of 4941 SELRPN: 3264 atoms have been selected out of 4941 SELRPN: 3264 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4941 SELRPN: 1677 atoms have been selected out of 4941 SELRPN: 1677 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4941 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9792 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12661 exclusions, 4287 interactions(1-4) and 8374 GB exclusions NBONDS: found 468892 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8726.759 grad(E)=17.542 E(BOND)=287.681 E(ANGL)=292.664 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1029.644 E(ELEC)=-11068.806 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8814.259 grad(E)=16.545 E(BOND)=292.689 E(ANGL)=300.014 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1020.410 E(ELEC)=-11159.429 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8927.585 grad(E)=16.266 E(BOND)=369.781 E(ANGL)=410.859 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=993.714 E(ELEC)=-11433.996 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9079.008 grad(E)=15.549 E(BOND)=480.693 E(ANGL)=342.741 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=972.711 E(ELEC)=-11607.211 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9147.158 grad(E)=15.781 E(BOND)=695.510 E(ANGL)=300.278 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=948.763 E(ELEC)=-11823.766 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9368.906 grad(E)=15.527 E(BOND)=734.201 E(ANGL)=303.101 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=946.397 E(ELEC)=-12084.662 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9506.700 grad(E)=16.784 E(BOND)=1018.274 E(ANGL)=325.288 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=956.197 E(ELEC)=-12538.517 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-9849.970 grad(E)=18.566 E(BOND)=880.587 E(ANGL)=380.211 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=994.774 E(ELEC)=-12837.599 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9850.513 grad(E)=18.328 E(BOND)=880.766 E(ANGL)=370.863 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=992.283 E(ELEC)=-12826.482 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10218.500 grad(E)=17.003 E(BOND)=848.099 E(ANGL)=364.817 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1018.388 E(ELEC)=-13181.860 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10219.810 grad(E)=16.789 E(BOND)=843.023 E(ANGL)=352.447 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1015.517 E(ELEC)=-13162.854 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10363.673 grad(E)=15.933 E(BOND)=613.826 E(ANGL)=331.934 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1002.542 E(ELEC)=-13044.032 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10367.885 grad(E)=15.593 E(BOND)=637.174 E(ANGL)=320.085 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1004.126 E(ELEC)=-13061.327 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10435.379 grad(E)=15.242 E(BOND)=555.525 E(ANGL)=303.865 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1001.480 E(ELEC)=-13028.307 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10447.098 grad(E)=15.453 E(BOND)=519.321 E(ANGL)=309.028 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1000.179 E(ELEC)=-13007.683 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10501.773 grad(E)=15.581 E(BOND)=461.679 E(ANGL)=371.956 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=986.010 E(ELEC)=-13053.475 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10502.389 grad(E)=15.469 E(BOND)=466.098 E(ANGL)=361.329 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=987.234 E(ELEC)=-13049.107 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10591.731 grad(E)=15.350 E(BOND)=423.302 E(ANGL)=353.766 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=981.381 E(ELEC)=-13082.236 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10660.374 grad(E)=15.932 E(BOND)=424.586 E(ANGL)=348.599 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=979.073 E(ELEC)=-13144.689 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10853.892 grad(E)=15.994 E(BOND)=532.071 E(ANGL)=326.252 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=957.090 E(ELEC)=-13401.362 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10864.493 grad(E)=16.446 E(BOND)=586.221 E(ANGL)=340.144 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=954.961 E(ELEC)=-13477.876 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469145 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10873.525 grad(E)=17.222 E(BOND)=957.985 E(ANGL)=379.524 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=927.340 E(ELEC)=-13870.430 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10970.561 grad(E)=15.290 E(BOND)=734.202 E(ANGL)=307.269 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=936.951 E(ELEC)=-13681.039 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11006.551 grad(E)=15.172 E(BOND)=682.802 E(ANGL)=305.290 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=934.949 E(ELEC)=-13661.649 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-11040.434 grad(E)=15.434 E(BOND)=604.353 E(ANGL)=309.916 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=931.261 E(ELEC)=-13618.021 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-11080.229 grad(E)=15.985 E(BOND)=559.857 E(ANGL)=361.937 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=943.684 E(ELEC)=-13677.764 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11090.007 grad(E)=15.429 E(BOND)=568.620 E(ANGL)=329.819 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=939.220 E(ELEC)=-13659.723 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11148.382 grad(E)=15.412 E(BOND)=549.142 E(ANGL)=339.990 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=957.114 E(ELEC)=-13726.685 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11159.257 grad(E)=15.665 E(BOND)=554.340 E(ANGL)=354.439 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=972.834 E(ELEC)=-13772.927 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11198.482 grad(E)=15.701 E(BOND)=519.116 E(ANGL)=319.577 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=986.118 E(ELEC)=-13755.350 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11206.957 grad(E)=15.264 E(BOND)=526.371 E(ANGL)=313.501 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=981.749 E(ELEC)=-13760.635 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11243.953 grad(E)=15.166 E(BOND)=533.526 E(ANGL)=310.245 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=985.756 E(ELEC)=-13805.537 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0014 ----------------------- | Etotal =-11308.508 grad(E)=15.583 E(BOND)=618.917 E(ANGL)=328.695 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1009.676 E(ELEC)=-13997.853 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-11348.574 grad(E)=16.486 E(BOND)=746.410 E(ANGL)=352.000 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1029.961 E(ELEC)=-14209.001 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-11371.891 grad(E)=15.511 E(BOND)=681.777 E(ANGL)=320.885 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1019.252 E(ELEC)=-14125.862 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11473.144 grad(E)=15.209 E(BOND)=622.030 E(ANGL)=311.581 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1034.674 E(ELEC)=-14173.486 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-11521.816 grad(E)=15.557 E(BOND)=598.562 E(ANGL)=321.147 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1067.993 E(ELEC)=-14241.574 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469732 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0013 ----------------------- | Etotal =-11298.822 grad(E)=19.589 E(BOND)=683.891 E(ANGL)=574.672 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1156.255 E(ELEC)=-14445.696 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-11563.133 grad(E)=15.274 E(BOND)=591.429 E(ANGL)=328.116 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1086.947 E(ELEC)=-14301.682 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-11594.747 grad(E)=15.113 E(BOND)=553.874 E(ANGL)=315.657 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1088.210 E(ELEC)=-14284.545 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4941 X-PLOR> vector do (refx=x) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1937 atoms have been selected out of 4941 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4941 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4941 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4941 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4941 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4941 SELRPN: 0 atoms have been selected out of 4941 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14823 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12661 exclusions, 4287 interactions(1-4) and 8374 GB exclusions NBONDS: found 469543 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11594.747 grad(E)=15.113 E(BOND)=553.874 E(ANGL)=315.657 | | E(DIHE)=678.524 E(IMPR)=16.760 E(VDW )=1088.210 E(ELEC)=-14284.545 | | E(HARM)=0.000 E(CDIH)=6.025 E(NCS )=0.000 E(NOE )=30.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11609.694 grad(E)=14.782 E(BOND)=542.394 E(ANGL)=314.450 | | E(DIHE)=678.478 E(IMPR)=16.783 E(VDW )=1086.440 E(ELEC)=-14284.914 | | E(HARM)=0.001 E(CDIH)=5.976 E(NCS )=0.000 E(NOE )=30.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11718.195 grad(E)=11.829 E(BOND)=452.687 E(ANGL)=304.540 | | E(DIHE)=678.070 E(IMPR)=28.107 E(VDW )=1070.762 E(ELEC)=-14288.232 | | E(HARM)=0.056 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=30.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0004 ----------------------- | Etotal =-11434.199 grad(E)=23.059 E(BOND)=900.940 E(ANGL)=297.422 | | E(DIHE)=674.244 E(IMPR)=43.064 E(VDW )=936.226 E(ELEC)=-14321.036 | | E(HARM)=5.557 E(CDIH)=3.329 E(NCS )=0.000 E(NOE )=26.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11924.878 grad(E)=6.546 E(BOND)=337.383 E(ANGL)=282.016 | | E(DIHE)=676.511 E(IMPR)=32.979 E(VDW )=1013.434 E(ELEC)=-14301.180 | | E(HARM)=1.141 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=28.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12029.423 grad(E)=4.782 E(BOND)=306.251 E(ANGL)=271.491 | | E(DIHE)=675.442 E(IMPR)=32.172 E(VDW )=970.179 E(ELEC)=-14316.158 | | E(HARM)=1.639 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0003 ----------------------- | Etotal =-12097.728 grad(E)=6.690 E(BOND)=338.266 E(ANGL)=265.448 | | E(DIHE)=673.686 E(IMPR)=31.920 E(VDW )=905.596 E(ELEC)=-14341.219 | | E(HARM)=3.417 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=22.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-12302.832 grad(E)=5.668 E(BOND)=331.011 E(ANGL)=210.575 | | E(DIHE)=670.968 E(IMPR)=52.212 E(VDW )=803.083 E(ELEC)=-14398.690 | | E(HARM)=9.192 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=15.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-12310.630 grad(E)=6.923 E(BOND)=354.082 E(ANGL)=207.324 | | E(DIHE)=670.358 E(IMPR)=57.399 E(VDW )=782.979 E(ELEC)=-14412.188 | | E(HARM)=11.265 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=14.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-12407.596 grad(E)=8.930 E(BOND)=406.851 E(ANGL)=235.724 | | E(DIHE)=665.415 E(IMPR)=76.651 E(VDW )=675.317 E(ELEC)=-14510.856 | | E(HARM)=29.071 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=9.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-12450.558 grad(E)=5.574 E(BOND)=331.037 E(ANGL)=213.324 | | E(DIHE)=667.070 E(IMPR)=69.589 E(VDW )=708.390 E(ELEC)=-14476.476 | | E(HARM)=21.564 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=10.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-12547.937 grad(E)=4.407 E(BOND)=310.181 E(ANGL)=209.201 | | E(DIHE)=664.523 E(IMPR)=74.855 E(VDW )=670.003 E(ELEC)=-14518.382 | | E(HARM)=29.707 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=9.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12548.149 grad(E)=4.616 E(BOND)=312.816 E(ANGL)=209.583 | | E(DIHE)=664.403 E(IMPR)=75.161 E(VDW )=668.271 E(ELEC)=-14520.410 | | E(HARM)=30.163 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=9.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469619 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12641.157 grad(E)=3.259 E(BOND)=291.567 E(ANGL)=209.515 | | E(DIHE)=662.495 E(IMPR)=80.439 E(VDW )=639.245 E(ELEC)=-14575.467 | | E(HARM)=41.148 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=8.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12655.877 grad(E)=4.436 E(BOND)=305.348 E(ANGL)=217.784 | | E(DIHE)=661.436 E(IMPR)=84.060 E(VDW )=624.442 E(ELEC)=-14607.629 | | E(HARM)=48.868 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=8.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-12707.339 grad(E)=6.097 E(BOND)=347.071 E(ANGL)=227.090 | | E(DIHE)=658.490 E(IMPR)=96.305 E(VDW )=585.976 E(ELEC)=-14705.702 | | E(HARM)=72.934 E(CDIH)=2.777 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0002 ----------------------- | Etotal =-12722.590 grad(E)=3.912 E(BOND)=309.612 E(ANGL)=219.034 | | E(DIHE)=659.410 E(IMPR)=91.972 E(VDW )=597.227 E(ELEC)=-14674.238 | | E(HARM)=64.423 E(CDIH)=2.170 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-12789.191 grad(E)=3.123 E(BOND)=304.084 E(ANGL)=211.695 | | E(DIHE)=657.791 E(IMPR)=93.591 E(VDW )=578.494 E(ELEC)=-14720.740 | | E(HARM)=76.558 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=7.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-12794.633 grad(E)=4.063 E(BOND)=315.808 E(ANGL)=212.830 | | E(DIHE)=657.195 E(IMPR)=94.694 E(VDW )=572.025 E(ELEC)=-14738.266 | | E(HARM)=81.717 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-12856.839 grad(E)=3.911 E(BOND)=317.116 E(ANGL)=213.069 | | E(DIHE)=655.487 E(IMPR)=101.907 E(VDW )=550.907 E(ELEC)=-14810.276 | | E(HARM)=105.099 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=7.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-12858.052 grad(E)=3.418 E(BOND)=311.068 E(ANGL)=211.056 | | E(DIHE)=655.686 E(IMPR)=100.891 E(VDW )=553.178 E(ELEC)=-14801.575 | | E(HARM)=101.973 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=7.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-12910.011 grad(E)=2.872 E(BOND)=298.910 E(ANGL)=209.746 | | E(DIHE)=654.236 E(IMPR)=100.725 E(VDW )=542.778 E(ELEC)=-14843.293 | | E(HARM)=116.915 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=7.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-12911.180 grad(E)=3.319 E(BOND)=302.201 E(ANGL)=211.272 | | E(DIHE)=653.993 E(IMPR)=100.810 E(VDW )=541.199 E(ELEC)=-14850.531 | | E(HARM)=119.761 E(CDIH)=2.427 E(NCS )=0.000 E(NOE )=7.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-12959.440 grad(E)=3.531 E(BOND)=300.220 E(ANGL)=211.220 | | E(DIHE)=652.139 E(IMPR)=98.530 E(VDW )=534.597 E(ELEC)=-14903.921 | | E(HARM)=138.179 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=8.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12959.529 grad(E)=3.383 E(BOND)=298.849 E(ANGL)=210.803 | | E(DIHE)=652.210 E(IMPR)=98.594 E(VDW )=534.810 E(ELEC)=-14901.728 | | E(HARM)=137.354 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=8.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13009.228 grad(E)=3.399 E(BOND)=298.570 E(ANGL)=207.737 | | E(DIHE)=650.592 E(IMPR)=99.001 E(VDW )=530.440 E(ELEC)=-14966.528 | | E(HARM)=160.446 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=8.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13009.272 grad(E)=3.496 E(BOND)=299.592 E(ANGL)=207.929 | | E(DIHE)=650.550 E(IMPR)=99.030 E(VDW )=530.358 E(ELEC)=-14968.508 | | E(HARM)=161.214 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=8.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13061.654 grad(E)=3.103 E(BOND)=307.722 E(ANGL)=199.749 | | E(DIHE)=649.071 E(IMPR)=97.125 E(VDW )=524.699 E(ELEC)=-15039.338 | | E(HARM)=188.285 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=9.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13061.813 grad(E)=3.266 E(BOND)=310.082 E(ANGL)=199.932 | | E(DIHE)=648.999 E(IMPR)=97.056 E(VDW )=524.485 E(ELEC)=-15043.461 | | E(HARM)=189.991 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=9.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13096.530 grad(E)=3.377 E(BOND)=321.218 E(ANGL)=214.966 | | E(DIHE)=647.003 E(IMPR)=96.434 E(VDW )=520.150 E(ELEC)=-15129.028 | | E(HARM)=221.194 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=9.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13098.096 grad(E)=2.814 E(BOND)=313.961 E(ANGL)=210.955 | | E(DIHE)=647.326 E(IMPR)=96.476 E(VDW )=520.627 E(ELEC)=-15114.325 | | E(HARM)=215.545 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=9.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13125.499 grad(E)=2.468 E(BOND)=308.020 E(ANGL)=214.477 | | E(DIHE)=646.197 E(IMPR)=96.285 E(VDW )=521.454 E(ELEC)=-15157.506 | | E(HARM)=234.938 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=9.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13125.659 grad(E)=2.627 E(BOND)=309.108 E(ANGL)=215.101 | | E(DIHE)=646.106 E(IMPR)=96.288 E(VDW )=521.584 E(ELEC)=-15161.072 | | E(HARM)=236.608 E(CDIH)=1.254 E(NCS )=0.000 E(NOE )=9.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13159.491 grad(E)=2.470 E(BOND)=302.199 E(ANGL)=212.787 | | E(DIHE)=644.879 E(IMPR)=94.179 E(VDW )=523.338 E(ELEC)=-15199.391 | | E(HARM)=252.220 E(CDIH)=1.087 E(NCS )=0.000 E(NOE )=9.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-13161.438 grad(E)=3.122 E(BOND)=305.827 E(ANGL)=213.833 | | E(DIHE)=644.516 E(IMPR)=93.655 E(VDW )=524.125 E(ELEC)=-15211.069 | | E(HARM)=257.245 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=9.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-13202.853 grad(E)=2.539 E(BOND)=304.133 E(ANGL)=218.674 | | E(DIHE)=642.743 E(IMPR)=91.233 E(VDW )=528.586 E(ELEC)=-15275.026 | | E(HARM)=276.113 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=9.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-13203.864 grad(E)=2.954 E(BOND)=308.205 E(ANGL)=221.021 | | E(DIHE)=642.431 E(IMPR)=90.921 E(VDW )=529.664 E(ELEC)=-15286.791 | | E(HARM)=279.836 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=9.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13244.659 grad(E)=2.697 E(BOND)=305.888 E(ANGL)=220.163 | | E(DIHE)=641.163 E(IMPR)=87.628 E(VDW )=538.414 E(ELEC)=-15345.823 | | E(HARM)=296.753 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=9.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13244.873 grad(E)=2.899 E(BOND)=307.665 E(ANGL)=220.793 | | E(DIHE)=641.070 E(IMPR)=87.405 E(VDW )=539.236 E(ELEC)=-15350.450 | | E(HARM)=298.192 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=9.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13279.152 grad(E)=3.186 E(BOND)=311.834 E(ANGL)=223.419 | | E(DIHE)=639.905 E(IMPR)=82.528 E(VDW )=551.402 E(ELEC)=-15414.031 | | E(HARM)=313.927 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=9.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14823 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13593.078 grad(E)=3.211 E(BOND)=311.834 E(ANGL)=223.419 | | E(DIHE)=639.905 E(IMPR)=82.528 E(VDW )=551.402 E(ELEC)=-15414.031 | | E(HARM)=0.000 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=9.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13601.802 grad(E)=2.445 E(BOND)=305.968 E(ANGL)=222.508 | | E(DIHE)=639.846 E(IMPR)=82.663 E(VDW )=551.073 E(ELEC)=-15415.478 | | E(HARM)=0.005 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=9.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13612.671 grad(E)=2.002 E(BOND)=301.638 E(ANGL)=221.342 | | E(DIHE)=639.675 E(IMPR)=83.065 E(VDW )=550.189 E(ELEC)=-15419.706 | | E(HARM)=0.076 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13625.259 grad(E)=1.529 E(BOND)=298.439 E(ANGL)=216.916 | | E(DIHE)=639.580 E(IMPR)=83.021 E(VDW )=549.202 E(ELEC)=-15423.248 | | E(HARM)=0.140 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=9.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13634.569 grad(E)=2.289 E(BOND)=303.266 E(ANGL)=211.124 | | E(DIHE)=639.421 E(IMPR)=83.047 E(VDW )=547.779 E(ELEC)=-15429.965 | | E(HARM)=0.416 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=9.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13658.049 grad(E)=2.275 E(BOND)=302.746 E(ANGL)=203.067 | | E(DIHE)=639.026 E(IMPR)=83.376 E(VDW )=546.564 E(ELEC)=-15444.517 | | E(HARM)=1.272 E(CDIH)=1.544 E(NCS )=0.000 E(NOE )=8.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13658.177 grad(E)=2.448 E(BOND)=303.856 E(ANGL)=202.869 | | E(DIHE)=638.999 E(IMPR)=83.426 E(VDW )=546.517 E(ELEC)=-15445.680 | | E(HARM)=1.369 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=8.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13682.109 grad(E)=2.129 E(BOND)=310.462 E(ANGL)=204.940 | | E(DIHE)=638.224 E(IMPR)=84.783 E(VDW )=544.051 E(ELEC)=-15478.457 | | E(HARM)=3.093 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13682.112 grad(E)=2.153 E(BOND)=310.722 E(ANGL)=205.029 | | E(DIHE)=638.216 E(IMPR)=84.803 E(VDW )=544.029 E(ELEC)=-15478.831 | | E(HARM)=3.119 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13704.216 grad(E)=1.994 E(BOND)=313.462 E(ANGL)=207.431 | | E(DIHE)=637.314 E(IMPR)=85.789 E(VDW )=542.436 E(ELEC)=-15505.967 | | E(HARM)=5.101 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13705.094 grad(E)=2.423 E(BOND)=317.479 E(ANGL)=208.796 | | E(DIHE)=637.105 E(IMPR)=86.082 E(VDW )=542.137 E(ELEC)=-15512.574 | | E(HARM)=5.695 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=8.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13732.068 grad(E)=2.220 E(BOND)=313.025 E(ANGL)=209.357 | | E(DIHE)=636.184 E(IMPR)=87.493 E(VDW )=545.724 E(ELEC)=-15542.682 | | E(HARM)=9.326 E(CDIH)=1.027 E(NCS )=0.000 E(NOE )=8.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13732.929 grad(E)=2.639 E(BOND)=315.608 E(ANGL)=210.357 | | E(DIHE)=635.995 E(IMPR)=87.841 E(VDW )=546.584 E(ELEC)=-15549.074 | | E(HARM)=10.259 E(CDIH)=1.040 E(NCS )=0.000 E(NOE )=8.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13765.001 grad(E)=2.216 E(BOND)=308.629 E(ANGL)=217.668 | | E(DIHE)=634.601 E(IMPR)=88.853 E(VDW )=555.264 E(ELEC)=-15596.074 | | E(HARM)=16.708 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=8.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13765.712 grad(E)=2.567 E(BOND)=310.895 E(ANGL)=219.889 | | E(DIHE)=634.369 E(IMPR)=89.067 E(VDW )=556.874 E(ELEC)=-15604.243 | | E(HARM)=18.037 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=8.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13794.379 grad(E)=2.878 E(BOND)=312.141 E(ANGL)=223.878 | | E(DIHE)=632.967 E(IMPR)=89.831 E(VDW )=566.450 E(ELEC)=-15657.179 | | E(HARM)=27.967 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=7.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13794.513 grad(E)=2.691 E(BOND)=310.599 E(ANGL)=223.272 | | E(DIHE)=633.051 E(IMPR)=89.770 E(VDW )=565.794 E(ELEC)=-15653.779 | | E(HARM)=27.247 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=7.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13826.427 grad(E)=2.415 E(BOND)=313.993 E(ANGL)=223.225 | | E(DIHE)=632.123 E(IMPR)=89.783 E(VDW )=575.157 E(ELEC)=-15708.728 | | E(HARM)=38.525 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=7.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13826.774 grad(E)=2.675 E(BOND)=316.769 E(ANGL)=223.845 | | E(DIHE)=632.027 E(IMPR)=89.814 E(VDW )=576.336 E(ELEC)=-15715.130 | | E(HARM)=39.998 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13862.800 grad(E)=2.430 E(BOND)=326.207 E(ANGL)=225.245 | | E(DIHE)=631.064 E(IMPR)=89.591 E(VDW )=586.587 E(ELEC)=-15786.898 | | E(HARM)=55.402 E(CDIH)=2.702 E(NCS )=0.000 E(NOE )=7.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13863.399 grad(E)=2.748 E(BOND)=330.741 E(ANGL)=226.329 | | E(DIHE)=630.937 E(IMPR)=89.619 E(VDW )=588.259 E(ELEC)=-15797.506 | | E(HARM)=57.938 E(CDIH)=3.009 E(NCS )=0.000 E(NOE )=7.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-13891.131 grad(E)=3.274 E(BOND)=336.473 E(ANGL)=226.277 | | E(DIHE)=629.560 E(IMPR)=88.871 E(VDW )=602.170 E(ELEC)=-15864.023 | | E(HARM)=79.269 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=7.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13892.815 grad(E)=2.597 E(BOND)=329.986 E(ANGL)=225.221 | | E(DIHE)=629.811 E(IMPR)=88.956 E(VDW )=599.289 E(ELEC)=-15851.077 | | E(HARM)=74.812 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=7.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 470574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13924.194 grad(E)=2.122 E(BOND)=322.785 E(ANGL)=220.472 | | E(DIHE)=628.681 E(IMPR)=87.936 E(VDW )=610.299 E(ELEC)=-15895.490 | | E(HARM)=91.162 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=7.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13925.448 grad(E)=2.557 E(BOND)=325.781 E(ANGL)=220.344 | | E(DIHE)=628.414 E(IMPR)=87.751 E(VDW )=613.151 E(ELEC)=-15906.434 | | E(HARM)=95.494 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=7.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-13950.064 grad(E)=3.141 E(BOND)=328.530 E(ANGL)=221.373 | | E(DIHE)=627.248 E(IMPR)=86.320 E(VDW )=626.413 E(ELEC)=-15966.932 | | E(HARM)=117.639 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=8.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13951.326 grad(E)=2.535 E(BOND)=323.924 E(ANGL)=220.093 | | E(DIHE)=627.452 E(IMPR)=86.525 E(VDW )=623.902 E(ELEC)=-15955.914 | | E(HARM)=113.385 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=8.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13981.226 grad(E)=2.085 E(BOND)=317.129 E(ANGL)=218.809 | | E(DIHE)=626.218 E(IMPR)=84.901 E(VDW )=631.093 E(ELEC)=-16001.229 | | E(HARM)=132.295 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=8.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13982.183 grad(E)=2.476 E(BOND)=319.482 E(ANGL)=219.660 | | E(DIHE)=625.966 E(IMPR)=84.609 E(VDW )=632.772 E(ELEC)=-16011.001 | | E(HARM)=136.624 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=8.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-14008.519 grad(E)=2.569 E(BOND)=323.979 E(ANGL)=218.224 | | E(DIHE)=624.978 E(IMPR)=83.220 E(VDW )=640.918 E(ELEC)=-16070.441 | | E(HARM)=160.432 E(CDIH)=0.987 E(NCS )=0.000 E(NOE )=9.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-14008.856 grad(E)=2.295 E(BOND)=321.331 E(ANGL)=217.818 | | E(DIHE)=625.070 E(IMPR)=83.331 E(VDW )=640.025 E(ELEC)=-16064.397 | | E(HARM)=157.890 E(CDIH)=0.972 E(NCS )=0.000 E(NOE )=9.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14028.737 grad(E)=2.529 E(BOND)=330.172 E(ANGL)=221.249 | | E(DIHE)=624.215 E(IMPR)=82.139 E(VDW )=647.490 E(ELEC)=-16122.201 | | E(HARM)=176.675 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=9.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-14029.101 grad(E)=2.216 E(BOND)=327.143 E(ANGL)=220.380 | | E(DIHE)=624.310 E(IMPR)=82.249 E(VDW )=646.555 E(ELEC)=-16115.356 | | E(HARM)=174.363 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=9.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14050.803 grad(E)=1.825 E(BOND)=327.008 E(ANGL)=219.453 | | E(DIHE)=623.413 E(IMPR)=82.214 E(VDW )=652.747 E(ELEC)=-16157.153 | | E(HARM)=189.715 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=10.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-14051.285 grad(E)=2.103 E(BOND)=329.394 E(ANGL)=219.859 | | E(DIHE)=623.268 E(IMPR)=82.247 E(VDW )=653.898 E(ELEC)=-16164.423 | | E(HARM)=192.503 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=10.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14069.967 grad(E)=2.234 E(BOND)=330.531 E(ANGL)=219.519 | | E(DIHE)=622.499 E(IMPR)=82.437 E(VDW )=660.733 E(ELEC)=-16206.611 | | E(HARM)=208.473 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=10.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14070.035 grad(E)=2.104 E(BOND)=329.614 E(ANGL)=219.347 | | E(DIHE)=622.541 E(IMPR)=82.415 E(VDW )=660.314 E(ELEC)=-16204.194 | | E(HARM)=207.521 E(CDIH)=2.089 E(NCS )=0.000 E(NOE )=10.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-14090.434 grad(E)=1.993 E(BOND)=331.716 E(ANGL)=226.467 | | E(DIHE)=621.713 E(IMPR)=83.144 E(VDW )=663.975 E(ELEC)=-16251.527 | | E(HARM)=222.082 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=10.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-14090.592 grad(E)=2.174 E(BOND)=333.202 E(ANGL)=227.477 | | E(DIHE)=621.637 E(IMPR)=83.231 E(VDW )=664.379 E(ELEC)=-16256.083 | | E(HARM)=223.547 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=10.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14112.171 grad(E)=2.025 E(BOND)=331.672 E(ANGL)=235.633 | | E(DIHE)=620.318 E(IMPR)=84.472 E(VDW )=665.042 E(ELEC)=-16300.852 | | E(HARM)=239.576 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4941 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1937 atoms have been selected out of 4941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16217 10.17566 15.16533 velocity [A/ps] : 0.01023 -0.01908 -0.00558 ang. mom. [amu A/ps] : 63672.39053 -19716.56987 127237.77499 kin. ener. [Kcal/mol] : 0.14758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16217 10.17566 15.16533 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12880.183 E(kin)=1471.565 temperature=99.916 | | Etotal =-14351.747 grad(E)=2.109 E(BOND)=331.672 E(ANGL)=235.633 | | E(DIHE)=620.318 E(IMPR)=84.472 E(VDW )=665.042 E(ELEC)=-16300.852 | | E(HARM)=0.000 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=10.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11505.106 E(kin)=1304.432 temperature=88.568 | | Etotal =-12809.538 grad(E)=16.244 E(BOND)=765.890 E(ANGL)=549.169 | | E(DIHE)=624.096 E(IMPR)=110.168 E(VDW )=637.204 E(ELEC)=-15994.698 | | E(HARM)=482.801 E(CDIH)=3.061 E(NCS )=0.000 E(NOE )=12.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12032.484 E(kin)=1250.746 temperature=84.923 | | Etotal =-13283.230 grad(E)=13.293 E(BOND)=604.845 E(ANGL)=451.943 | | E(DIHE)=621.506 E(IMPR)=99.247 E(VDW )=682.496 E(ELEC)=-16127.146 | | E(HARM)=369.020 E(CDIH)=2.671 E(NCS )=0.000 E(NOE )=12.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=437.421 E(kin)=147.253 temperature=9.998 | | Etotal =361.935 grad(E)=2.342 E(BOND)=79.893 E(ANGL)=69.268 | | E(DIHE)=1.688 E(IMPR)=8.352 E(VDW )=24.301 E(ELEC)=96.748 | | E(HARM)=166.213 E(CDIH)=0.911 E(NCS )=0.000 E(NOE )=1.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472057 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11693.878 E(kin)=1489.883 temperature=101.159 | | Etotal =-13183.761 grad(E)=15.365 E(BOND)=608.519 E(ANGL)=536.060 | | E(DIHE)=625.364 E(IMPR)=107.303 E(VDW )=727.112 E(ELEC)=-16230.577 | | E(HARM)=428.455 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=10.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11568.299 E(kin)=1510.731 temperature=102.575 | | Etotal =-13079.030 grad(E)=14.555 E(BOND)=644.084 E(ANGL)=504.290 | | E(DIHE)=621.990 E(IMPR)=110.796 E(VDW )=678.647 E(ELEC)=-16138.034 | | E(HARM)=484.134 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=11.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.985 E(kin)=102.719 temperature=6.974 | | Etotal =122.963 grad(E)=1.619 E(BOND)=71.444 E(ANGL)=54.162 | | E(DIHE)=2.335 E(IMPR)=2.571 E(VDW )=31.753 E(ELEC)=84.473 | | E(HARM)=29.536 E(CDIH)=0.538 E(NCS )=0.000 E(NOE )=0.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11800.392 E(kin)=1380.738 temperature=93.749 | | Etotal =-13181.130 grad(E)=13.924 E(BOND)=624.465 E(ANGL)=478.117 | | E(DIHE)=621.748 E(IMPR)=105.021 E(VDW )=680.572 E(ELEC)=-16132.590 | | E(HARM)=426.577 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=11.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=389.336 E(kin)=181.701 temperature=12.337 | | Etotal =288.934 grad(E)=2.110 E(BOND)=78.285 E(ANGL)=67.460 | | E(DIHE)=2.052 E(IMPR)=8.457 E(VDW )=28.339 E(ELEC)=90.981 | | E(HARM)=132.523 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11726.324 E(kin)=1542.371 temperature=104.723 | | Etotal =-13268.695 grad(E)=13.217 E(BOND)=610.330 E(ANGL)=454.128 | | E(DIHE)=621.665 E(IMPR)=107.136 E(VDW )=674.638 E(ELEC)=-16208.557 | | E(HARM)=458.130 E(CDIH)=2.936 E(NCS )=0.000 E(NOE )=10.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11719.910 E(kin)=1479.572 temperature=100.459 | | Etotal =-13199.482 grad(E)=14.126 E(BOND)=630.320 E(ANGL)=481.729 | | E(DIHE)=623.790 E(IMPR)=102.347 E(VDW )=700.031 E(ELEC)=-16197.617 | | E(HARM)=443.435 E(CDIH)=3.451 E(NCS )=0.000 E(NOE )=13.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.009 E(kin)=82.760 temperature=5.619 | | Etotal =79.557 grad(E)=1.250 E(BOND)=58.927 E(ANGL)=37.679 | | E(DIHE)=1.181 E(IMPR)=2.517 E(VDW )=11.716 E(ELEC)=19.873 | | E(HARM)=11.174 E(CDIH)=0.679 E(NCS )=0.000 E(NOE )=1.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11773.564 E(kin)=1413.683 temperature=95.986 | | Etotal =-13187.247 grad(E)=13.992 E(BOND)=626.416 E(ANGL)=479.321 | | E(DIHE)=622.429 E(IMPR)=104.130 E(VDW )=687.058 E(ELEC)=-16154.266 | | E(HARM)=432.196 E(CDIH)=3.181 E(NCS )=0.000 E(NOE )=12.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=320.265 E(kin)=162.678 temperature=11.045 | | Etotal =240.499 grad(E)=1.870 E(BOND)=72.462 E(ANGL)=59.245 | | E(DIHE)=2.049 E(IMPR)=7.168 E(VDW )=25.794 E(ELEC)=81.177 | | E(HARM)=108.688 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=1.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471642 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11776.101 E(kin)=1411.961 temperature=95.869 | | Etotal =-13188.062 grad(E)=14.618 E(BOND)=653.289 E(ANGL)=506.188 | | E(DIHE)=622.466 E(IMPR)=105.636 E(VDW )=680.866 E(ELEC)=-16216.352 | | E(HARM)=447.111 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=10.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11758.177 E(kin)=1479.868 temperature=100.479 | | Etotal =-13238.044 grad(E)=14.055 E(BOND)=616.562 E(ANGL)=487.323 | | E(DIHE)=622.588 E(IMPR)=109.648 E(VDW )=670.907 E(ELEC)=-16206.300 | | E(HARM)=446.358 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=12.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.579 E(kin)=61.316 temperature=4.163 | | Etotal =57.900 grad(E)=0.841 E(BOND)=49.024 E(ANGL)=25.176 | | E(DIHE)=0.841 E(IMPR)=1.790 E(VDW )=10.972 E(ELEC)=16.185 | | E(HARM)=5.405 E(CDIH)=0.792 E(NCS )=0.000 E(NOE )=1.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11769.717 E(kin)=1430.229 temperature=97.109 | | Etotal =-13199.947 grad(E)=14.007 E(BOND)=623.953 E(ANGL)=481.321 | | E(DIHE)=622.469 E(IMPR)=105.509 E(VDW )=683.020 E(ELEC)=-16167.274 | | E(HARM)=435.737 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=12.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=277.509 E(kin)=147.001 temperature=9.981 | | Etotal =211.428 grad(E)=1.674 E(BOND)=67.506 E(ANGL)=52.943 | | E(DIHE)=1.825 E(IMPR)=6.712 E(VDW )=24.041 E(ELEC)=74.266 | | E(HARM)=94.365 E(CDIH)=0.825 E(NCS )=0.000 E(NOE )=1.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16422 10.17810 15.16494 velocity [A/ps] : -0.01160 -0.03305 0.01218 ang. mom. [amu A/ps] : -93294.27848 589.14192 16101.13396 kin. ener. [Kcal/mol] : 0.40607 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1937 atoms have been selected out of 4941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16422 10.17810 15.16494 velocity [A/ps] : 0.03058 0.02834 0.01486 ang. mom. [amu A/ps] : 50878.76247 -87614.52772 116836.19629 kin. ener. [Kcal/mol] : 0.57827 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16422 10.17810 15.16494 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10720.759 E(kin)=2914.414 temperature=197.882 | | Etotal =-13635.173 grad(E)=14.320 E(BOND)=653.289 E(ANGL)=506.188 | | E(DIHE)=622.466 E(IMPR)=105.636 E(VDW )=680.866 E(ELEC)=-16216.352 | | E(HARM)=0.000 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=10.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8742.553 E(kin)=2793.894 temperature=189.699 | | Etotal =-11536.447 grad(E)=23.144 E(BOND)=1236.340 E(ANGL)=881.121 | | E(DIHE)=624.198 E(IMPR)=126.750 E(VDW )=635.583 E(ELEC)=-15940.021 | | E(HARM)=878.021 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=17.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9504.952 E(kin)=2623.198 temperature=178.109 | | Etotal =-12128.151 grad(E)=21.227 E(BOND)=1035.787 E(ANGL)=778.696 | | E(DIHE)=620.530 E(IMPR)=115.451 E(VDW )=692.749 E(ELEC)=-16076.282 | | E(HARM)=682.449 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=16.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=637.624 E(kin)=187.661 temperature=12.742 | | Etotal =523.710 grad(E)=1.821 E(BOND)=102.600 E(ANGL)=88.616 | | E(DIHE)=2.456 E(IMPR)=7.812 E(VDW )=48.163 E(ELEC)=117.866 | | E(HARM)=296.451 E(CDIH)=1.310 E(NCS )=0.000 E(NOE )=2.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8810.896 E(kin)=2944.926 temperature=199.953 | | Etotal =-11755.822 grad(E)=23.587 E(BOND)=1114.850 E(ANGL)=872.857 | | E(DIHE)=626.978 E(IMPR)=118.885 E(VDW )=773.989 E(ELEC)=-16058.534 | | E(HARM)=775.371 E(CDIH)=4.786 E(NCS )=0.000 E(NOE )=14.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8738.057 E(kin)=2962.402 temperature=201.140 | | Etotal =-11700.459 grad(E)=22.780 E(BOND)=1137.386 E(ANGL)=845.125 | | E(DIHE)=625.240 E(IMPR)=120.873 E(VDW )=693.444 E(ELEC)=-15974.261 | | E(HARM)=830.250 E(CDIH)=5.444 E(NCS )=0.000 E(NOE )=16.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.051 E(kin)=96.291 temperature=6.538 | | Etotal =102.900 grad(E)=1.008 E(BOND)=68.926 E(ANGL)=56.605 | | E(DIHE)=1.836 E(IMPR)=2.668 E(VDW )=34.793 E(ELEC)=55.353 | | E(HARM)=33.487 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9121.504 E(kin)=2792.800 temperature=189.624 | | Etotal =-11914.305 grad(E)=22.003 E(BOND)=1086.587 E(ANGL)=811.910 | | E(DIHE)=622.885 E(IMPR)=118.162 E(VDW )=693.096 E(ELEC)=-16025.271 | | E(HARM)=756.349 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=16.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=592.363 E(kin)=225.852 temperature=15.335 | | Etotal =433.775 grad(E)=1.664 E(BOND)=101.091 E(ANGL)=81.435 | | E(DIHE)=3.201 E(IMPR)=6.436 E(VDW )=42.015 E(ELEC)=105.263 | | E(HARM)=223.525 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=2.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8774.492 E(kin)=2970.278 temperature=201.675 | | Etotal =-11744.769 grad(E)=22.351 E(BOND)=1071.259 E(ANGL)=826.371 | | E(DIHE)=631.920 E(IMPR)=124.414 E(VDW )=646.092 E(ELEC)=-15891.004 | | E(HARM)=816.108 E(CDIH)=6.765 E(NCS )=0.000 E(NOE )=23.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8795.659 E(kin)=2939.157 temperature=199.562 | | Etotal =-11734.816 grad(E)=22.586 E(BOND)=1115.726 E(ANGL)=838.400 | | E(DIHE)=627.677 E(IMPR)=116.947 E(VDW )=705.885 E(ELEC)=-15950.957 | | E(HARM)=789.853 E(CDIH)=4.991 E(NCS )=0.000 E(NOE )=16.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.052 E(kin)=75.232 temperature=5.108 | | Etotal =75.193 grad(E)=0.857 E(BOND)=58.038 E(ANGL)=46.425 | | E(DIHE)=1.202 E(IMPR)=2.190 E(VDW )=53.738 E(ELEC)=53.475 | | E(HARM)=9.926 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9012.889 E(kin)=2841.586 temperature=192.937 | | Etotal =-11854.475 grad(E)=22.197 E(BOND)=1096.300 E(ANGL)=820.740 | | E(DIHE)=624.482 E(IMPR)=117.757 E(VDW )=697.359 E(ELEC)=-16000.500 | | E(HARM)=767.517 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=16.508 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=507.587 E(kin)=201.625 temperature=13.690 | | Etotal =366.721 grad(E)=1.472 E(BOND)=90.136 E(ANGL)=72.770 | | E(DIHE)=3.524 E(IMPR)=5.436 E(VDW )=46.645 E(ELEC)=97.813 | | E(HARM)=183.279 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=2.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 471916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8886.084 E(kin)=3026.466 temperature=205.490 | | Etotal =-11912.550 grad(E)=21.573 E(BOND)=1072.297 E(ANGL)=778.494 | | E(DIHE)=632.432 E(IMPR)=118.719 E(VDW )=744.825 E(ELEC)=-16040.536 | | E(HARM)=757.961 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8804.238 E(kin)=2965.674 temperature=201.362 | | Etotal =-11769.912 grad(E)=22.564 E(BOND)=1116.243 E(ANGL)=841.014 | | E(DIHE)=630.607 E(IMPR)=122.444 E(VDW )=690.190 E(ELEC)=-15993.172 | | E(HARM)=799.982 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=17.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.422 E(kin)=57.587 temperature=3.910 | | Etotal =73.540 grad(E)=0.611 E(BOND)=47.049 E(ANGL)=31.436 | | E(DIHE)=2.919 E(IMPR)=3.557 E(VDW )=26.570 E(ELEC)=41.105 | | E(HARM)=31.675 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=2.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8960.726 E(kin)=2872.608 temperature=195.043 | | Etotal =-11833.334 grad(E)=22.289 E(BOND)=1101.286 E(ANGL)=825.809 | | E(DIHE)=626.013 E(IMPR)=118.929 E(VDW )=695.567 E(ELEC)=-15998.668 | | E(HARM)=775.634 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=16.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=449.142 E(kin)=184.948 temperature=12.558 | | Etotal =321.801 grad(E)=1.320 E(BOND)=81.984 E(ANGL)=65.542 | | E(DIHE)=4.298 E(IMPR)=5.426 E(VDW )=42.637 E(ELEC)=87.223 | | E(HARM)=160.131 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=2.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16413 10.17623 15.16218 velocity [A/ps] : 0.00347 0.00566 0.00774 ang. mom. [amu A/ps] : -5755.32144 79955.34190 165012.38729 kin. ener. [Kcal/mol] : 0.03072 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1937 atoms have been selected out of 4941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16413 10.17623 15.16218 velocity [A/ps] : -0.05101 0.02466 -0.02565 ang. mom. [amu A/ps] : 147783.02427 85537.92393 103730.12414 kin. ener. [Kcal/mol] : 1.14216 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16413 10.17623 15.16218 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8163.925 E(kin)=4506.587 temperature=305.986 | | Etotal =-12670.511 grad(E)=21.195 E(BOND)=1072.297 E(ANGL)=778.494 | | E(DIHE)=632.432 E(IMPR)=118.719 E(VDW )=744.825 E(ELEC)=-16040.536 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=19.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5686.594 E(kin)=4243.753 temperature=288.141 | | Etotal =-9930.347 grad(E)=29.712 E(BOND)=1693.285 E(ANGL)=1221.952 | | E(DIHE)=635.073 E(IMPR)=147.347 E(VDW )=618.099 E(ELEC)=-15533.394 | | E(HARM)=1251.931 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=30.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6716.895 E(kin)=4011.901 temperature=272.398 | | Etotal =-10728.796 grad(E)=27.415 E(BOND)=1512.601 E(ANGL)=1110.091 | | E(DIHE)=630.610 E(IMPR)=127.902 E(VDW )=726.133 E(ELEC)=-15862.851 | | E(HARM)=997.895 E(CDIH)=6.633 E(NCS )=0.000 E(NOE )=22.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=821.768 E(kin)=217.001 temperature=14.734 | | Etotal =717.369 grad(E)=1.835 E(BOND)=131.688 E(ANGL)=113.390 | | E(DIHE)=3.418 E(IMPR)=12.657 E(VDW )=82.441 E(ELEC)=172.530 | | E(HARM)=427.741 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=2.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5766.693 E(kin)=4428.575 temperature=300.689 | | Etotal =-10195.267 grad(E)=30.269 E(BOND)=1668.281 E(ANGL)=1260.112 | | E(DIHE)=631.712 E(IMPR)=142.117 E(VDW )=806.385 E(ELEC)=-15839.110 | | E(HARM)=1104.478 E(CDIH)=7.720 E(NCS )=0.000 E(NOE )=23.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5685.710 E(kin)=4438.407 temperature=301.357 | | Etotal =-10124.117 grad(E)=29.162 E(BOND)=1660.627 E(ANGL)=1206.228 | | E(DIHE)=631.113 E(IMPR)=139.616 E(VDW )=711.587 E(ELEC)=-15678.722 | | E(HARM)=1175.844 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=22.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.634 E(kin)=95.790 temperature=6.504 | | Etotal =103.824 grad(E)=0.887 E(BOND)=60.642 E(ANGL)=65.380 | | E(DIHE)=3.309 E(IMPR)=2.283 E(VDW )=58.652 E(ELEC)=97.399 | | E(HARM)=31.122 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=4.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6201.302 E(kin)=4225.154 temperature=286.878 | | Etotal =-10426.456 grad(E)=28.289 E(BOND)=1586.614 E(ANGL)=1158.159 | | E(DIHE)=630.862 E(IMPR)=133.759 E(VDW )=718.860 E(ELEC)=-15770.786 | | E(HARM)=1086.870 E(CDIH)=6.638 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=777.108 E(kin)=271.311 temperature=18.421 | | Etotal =595.070 grad(E)=1.685 E(BOND)=126.442 E(ANGL)=104.291 | | E(DIHE)=3.373 E(IMPR)=10.817 E(VDW )=71.911 E(ELEC)=167.638 | | E(HARM)=316.041 E(CDIH)=2.183 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5839.070 E(kin)=4412.318 temperature=299.586 | | Etotal =-10251.388 grad(E)=28.584 E(BOND)=1595.194 E(ANGL)=1176.008 | | E(DIHE)=636.138 E(IMPR)=145.130 E(VDW )=733.773 E(ELEC)=-15726.917 | | E(HARM)=1152.569 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=28.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5851.155 E(kin)=4427.014 temperature=300.584 | | Etotal =-10278.169 grad(E)=28.875 E(BOND)=1636.848 E(ANGL)=1175.796 | | E(DIHE)=630.468 E(IMPR)=137.745 E(VDW )=742.749 E(ELEC)=-15742.832 | | E(HARM)=1115.035 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=18.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.177 E(kin)=82.763 temperature=5.619 | | Etotal =78.690 grad(E)=0.761 E(BOND)=66.235 E(ANGL)=59.205 | | E(DIHE)=3.044 E(IMPR)=4.969 E(VDW )=34.077 E(ELEC)=61.976 | | E(HARM)=25.144 E(CDIH)=0.981 E(NCS )=0.000 E(NOE )=4.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6084.587 E(kin)=4292.441 temperature=291.446 | | Etotal =-10377.027 grad(E)=28.484 E(BOND)=1603.358 E(ANGL)=1164.038 | | E(DIHE)=630.730 E(IMPR)=135.088 E(VDW )=726.823 E(ELEC)=-15761.468 | | E(HARM)=1096.258 E(CDIH)=6.883 E(NCS )=0.000 E(NOE )=21.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=655.749 E(kin)=245.787 temperature=16.688 | | Etotal =492.973 grad(E)=1.471 E(BOND)=112.612 E(ANGL)=92.133 | | E(DIHE)=3.272 E(IMPR)=9.475 E(VDW )=62.939 E(ELEC)=142.088 | | E(HARM)=258.795 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=4.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5889.398 E(kin)=4552.378 temperature=309.095 | | Etotal =-10441.776 grad(E)=27.481 E(BOND)=1532.028 E(ANGL)=1127.275 | | E(DIHE)=633.312 E(IMPR)=132.598 E(VDW )=725.697 E(ELEC)=-15709.907 | | E(HARM)=1089.716 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=18.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5831.885 E(kin)=4430.660 temperature=300.831 | | Etotal =-10262.544 grad(E)=28.854 E(BOND)=1639.650 E(ANGL)=1191.407 | | E(DIHE)=634.198 E(IMPR)=136.494 E(VDW )=727.143 E(ELEC)=-15758.250 | | E(HARM)=1133.018 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.195 E(kin)=77.592 temperature=5.268 | | Etotal =85.636 grad(E)=0.817 E(BOND)=48.537 E(ANGL)=50.216 | | E(DIHE)=3.953 E(IMPR)=3.767 E(VDW )=7.015 E(ELEC)=41.332 | | E(HARM)=22.146 E(CDIH)=2.148 E(NCS )=0.000 E(NOE )=3.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6021.411 E(kin)=4326.995 temperature=293.793 | | Etotal =-10348.407 grad(E)=28.577 E(BOND)=1612.431 E(ANGL)=1170.880 | | E(DIHE)=631.597 E(IMPR)=135.439 E(VDW )=726.903 E(ELEC)=-15760.664 | | E(HARM)=1105.448 E(CDIH)=7.297 E(NCS )=0.000 E(NOE )=22.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=578.501 E(kin)=224.490 temperature=15.242 | | Etotal =431.923 grad(E)=1.347 E(BOND)=101.720 E(ANGL)=84.482 | | E(DIHE)=3.767 E(IMPR)=8.441 E(VDW )=54.620 E(ELEC)=124.783 | | E(HARM)=224.960 E(CDIH)=2.093 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16476 10.17830 15.16225 velocity [A/ps] : -0.03430 -0.01980 -0.00753 ang. mom. [amu A/ps] : 71059.56122 -93106.62731 95385.06251 kin. ener. [Kcal/mol] : 0.47984 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1937 atoms have been selected out of 4941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16476 10.17830 15.16225 velocity [A/ps] : 0.04838 0.01566 0.01491 ang. mom. [amu A/ps] : 288266.82169 130886.97454 -5920.15771 kin. ener. [Kcal/mol] : 0.82891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16476 10.17830 15.16225 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5740.549 E(kin)=5790.943 temperature=393.191 | | Etotal =-11531.492 grad(E)=27.037 E(BOND)=1532.028 E(ANGL)=1127.275 | | E(DIHE)=633.312 E(IMPR)=132.598 E(VDW )=725.697 E(ELEC)=-15709.907 | | E(HARM)=0.000 E(CDIH)=9.333 E(NCS )=0.000 E(NOE )=18.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2715.036 E(kin)=5714.921 temperature=388.029 | | Etotal =-8429.957 grad(E)=34.123 E(BOND)=2118.062 E(ANGL)=1628.562 | | E(DIHE)=628.029 E(IMPR)=154.578 E(VDW )=621.951 E(ELEC)=-15279.341 | | E(HARM)=1658.502 E(CDIH)=13.079 E(NCS )=0.000 E(NOE )=26.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3999.429 E(kin)=5395.717 temperature=366.356 | | Etotal =-9395.146 grad(E)=31.899 E(BOND)=1947.585 E(ANGL)=1442.369 | | E(DIHE)=632.341 E(IMPR)=142.095 E(VDW )=738.241 E(ELEC)=-15576.559 | | E(HARM)=1241.406 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=26.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=992.738 E(kin)=230.512 temperature=15.651 | | Etotal =874.174 grad(E)=1.662 E(BOND)=155.936 E(ANGL)=120.799 | | E(DIHE)=2.589 E(IMPR)=7.711 E(VDW )=73.166 E(ELEC)=152.071 | | E(HARM)=556.965 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=4.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2827.096 E(kin)=5844.530 temperature=396.829 | | Etotal =-8671.626 grad(E)=34.163 E(BOND)=2139.412 E(ANGL)=1630.184 | | E(DIHE)=644.558 E(IMPR)=150.394 E(VDW )=726.638 E(ELEC)=-15441.284 | | E(HARM)=1432.246 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=29.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2755.960 E(kin)=5913.395 temperature=401.505 | | Etotal =-8669.355 grad(E)=33.698 E(BOND)=2131.567 E(ANGL)=1566.083 | | E(DIHE)=637.639 E(IMPR)=145.436 E(VDW )=660.489 E(ELEC)=-15319.645 | | E(HARM)=1475.096 E(CDIH)=11.250 E(NCS )=0.000 E(NOE )=22.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.214 E(kin)=71.499 temperature=4.855 | | Etotal =91.525 grad(E)=0.533 E(BOND)=70.049 E(ANGL)=57.259 | | E(DIHE)=6.224 E(IMPR)=4.826 E(VDW )=30.981 E(ELEC)=58.125 | | E(HARM)=55.096 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3377.695 E(kin)=5654.556 temperature=383.931 | | Etotal =-9032.250 grad(E)=32.799 E(BOND)=2039.576 E(ANGL)=1504.226 | | E(DIHE)=634.990 E(IMPR)=143.766 E(VDW )=699.365 E(ELEC)=-15448.102 | | E(HARM)=1358.251 E(CDIH)=11.147 E(NCS )=0.000 E(NOE )=24.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=938.718 E(kin)=310.035 temperature=21.051 | | Etotal =719.703 grad(E)=1.527 E(BOND)=151.901 E(ANGL)=112.968 | | E(DIHE)=5.453 E(IMPR)=6.645 E(VDW )=68.322 E(ELEC)=172.491 | | E(HARM)=412.645 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472559 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2645.093 E(kin)=5881.469 temperature=399.337 | | Etotal =-8526.562 grad(E)=33.989 E(BOND)=2190.848 E(ANGL)=1545.660 | | E(DIHE)=656.277 E(IMPR)=158.400 E(VDW )=661.276 E(ELEC)=-15279.131 | | E(HARM)=1501.992 E(CDIH)=6.889 E(NCS )=0.000 E(NOE )=31.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2742.298 E(kin)=5862.118 temperature=398.024 | | Etotal =-8604.416 grad(E)=33.707 E(BOND)=2132.222 E(ANGL)=1555.639 | | E(DIHE)=648.964 E(IMPR)=145.767 E(VDW )=721.797 E(ELEC)=-15300.654 | | E(HARM)=1458.101 E(CDIH)=8.412 E(NCS )=0.000 E(NOE )=25.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.065 E(kin)=66.556 temperature=4.519 | | Etotal =94.623 grad(E)=0.499 E(BOND)=55.764 E(ANGL)=48.689 | | E(DIHE)=4.743 E(IMPR)=8.350 E(VDW )=30.223 E(ELEC)=61.243 | | E(HARM)=38.472 E(CDIH)=2.770 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3165.896 E(kin)=5723.743 temperature=388.628 | | Etotal =-8889.639 grad(E)=33.102 E(BOND)=2070.458 E(ANGL)=1521.364 | | E(DIHE)=639.648 E(IMPR)=144.433 E(VDW )=706.842 E(ELEC)=-15398.953 | | E(HARM)=1391.534 E(CDIH)=10.235 E(NCS )=0.000 E(NOE )=24.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=823.847 E(kin)=274.101 temperature=18.611 | | Etotal =623.679 grad(E)=1.350 E(BOND)=135.375 E(ANGL)=99.426 | | E(DIHE)=8.409 E(IMPR)=7.319 E(VDW )=59.399 E(ELEC)=160.988 | | E(HARM)=340.919 E(CDIH)=3.847 E(NCS )=0.000 E(NOE )=4.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2950.638 E(kin)=6031.567 temperature=409.529 | | Etotal =-8982.205 grad(E)=32.541 E(BOND)=1998.252 E(ANGL)=1472.265 | | E(DIHE)=644.363 E(IMPR)=156.386 E(VDW )=736.884 E(ELEC)=-15401.536 | | E(HARM)=1370.034 E(CDIH)=17.873 E(NCS )=0.000 E(NOE )=23.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2797.962 E(kin)=5944.258 temperature=403.601 | | Etotal =-8742.221 grad(E)=33.605 E(BOND)=2115.833 E(ANGL)=1573.201 | | E(DIHE)=646.639 E(IMPR)=155.911 E(VDW )=661.736 E(ELEC)=-15365.972 | | E(HARM)=1433.830 E(CDIH)=10.658 E(NCS )=0.000 E(NOE )=25.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.856 E(kin)=56.616 temperature=3.844 | | Etotal =122.294 grad(E)=0.475 E(BOND)=61.776 E(ANGL)=49.239 | | E(DIHE)=5.201 E(IMPR)=5.518 E(VDW )=33.887 E(ELEC)=66.454 | | E(HARM)=43.537 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=1.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3073.912 E(kin)=5778.872 temperature=392.371 | | Etotal =-8852.784 grad(E)=33.227 E(BOND)=2081.802 E(ANGL)=1534.323 | | E(DIHE)=641.396 E(IMPR)=147.302 E(VDW )=695.565 E(ELEC)=-15390.708 | | E(HARM)=1402.108 E(CDIH)=10.341 E(NCS )=0.000 E(NOE )=25.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=733.067 E(kin)=257.425 temperature=17.479 | | Etotal =547.307 grad(E)=1.212 E(BOND)=122.821 E(ANGL)=92.326 | | E(DIHE)=8.305 E(IMPR)=8.514 E(VDW )=57.574 E(ELEC)=144.034 | | E(HARM)=296.612 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=4.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16646 10.17610 15.16692 velocity [A/ps] : -0.03163 0.00943 -0.01604 ang. mom. [amu A/ps] : 70525.53335-112536.02406 39143.29699 kin. ener. [Kcal/mol] : 0.39750 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1937 atoms have been selected out of 4941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16646 10.17610 15.16692 velocity [A/ps] : -0.01513 -0.01281 -0.01973 ang. mom. [amu A/ps] :-345525.95585 6082.96012 -20601.90922 kin. ener. [Kcal/mol] : 0.23099 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16646 10.17610 15.16692 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2975.634 E(kin)=7376.605 temperature=500.854 | | Etotal =-10352.239 grad(E)=32.033 E(BOND)=1998.252 E(ANGL)=1472.265 | | E(DIHE)=644.363 E(IMPR)=156.386 E(VDW )=736.884 E(ELEC)=-15401.536 | | E(HARM)=0.000 E(CDIH)=17.873 E(NCS )=0.000 E(NOE )=23.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=325.885 E(kin)=7228.395 temperature=490.791 | | Etotal =-6902.510 grad(E)=37.994 E(BOND)=2705.446 E(ANGL)=1966.955 | | E(DIHE)=643.400 E(IMPR)=194.241 E(VDW )=554.182 E(ELEC)=-14985.085 | | E(HARM)=1981.461 E(CDIH)=12.486 E(NCS )=0.000 E(NOE )=24.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1168.160 E(kin)=6820.088 temperature=463.067 | | Etotal =-7988.248 grad(E)=36.183 E(BOND)=2450.886 E(ANGL)=1773.212 | | E(DIHE)=644.697 E(IMPR)=162.096 E(VDW )=712.650 E(ELEC)=-15251.239 | | E(HARM)=1479.421 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=25.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1102.275 E(kin)=227.395 temperature=15.440 | | Etotal =1014.943 grad(E)=1.554 E(BOND)=167.528 E(ANGL)=137.102 | | E(DIHE)=2.901 E(IMPR)=17.250 E(VDW )=96.510 E(ELEC)=187.490 | | E(HARM)=670.768 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=244.192 E(kin)=7289.409 temperature=494.933 | | Etotal =-7045.217 grad(E)=38.413 E(BOND)=2721.693 E(ANGL)=2010.868 | | E(DIHE)=644.624 E(IMPR)=157.195 E(VDW )=728.360 E(ELEC)=-15092.001 | | E(HARM)=1746.180 E(CDIH)=14.096 E(NCS )=0.000 E(NOE )=23.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=352.211 E(kin)=7380.979 temperature=501.151 | | Etotal =-7028.767 grad(E)=38.130 E(BOND)=2675.942 E(ANGL)=1940.586 | | E(DIHE)=642.573 E(IMPR)=178.259 E(VDW )=619.843 E(ELEC)=-14898.774 | | E(HARM)=1773.551 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=24.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.556 E(kin)=86.265 temperature=5.857 | | Etotal =111.971 grad(E)=0.506 E(BOND)=94.485 E(ANGL)=60.440 | | E(DIHE)=3.310 E(IMPR)=9.130 E(VDW )=62.563 E(ELEC)=85.591 | | E(HARM)=96.950 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-407.974 E(kin)=7100.533 temperature=482.109 | | Etotal =-7508.508 grad(E)=37.156 E(BOND)=2563.414 E(ANGL)=1856.899 | | E(DIHE)=643.635 E(IMPR)=170.178 E(VDW )=666.247 E(ELEC)=-15075.007 | | E(HARM)=1626.486 E(CDIH)=14.398 E(NCS )=0.000 E(NOE )=25.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1089.741 E(kin)=328.975 temperature=22.337 | | Etotal =866.876 grad(E)=1.511 E(BOND)=176.520 E(ANGL)=135.013 | | E(DIHE)=3.289 E(IMPR)=15.992 E(VDW )=93.635 E(ELEC)=228.686 | | E(HARM)=501.291 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=4.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=123.697 E(kin)=7429.864 temperature=504.470 | | Etotal =-7306.166 grad(E)=37.791 E(BOND)=2587.636 E(ANGL)=1874.136 | | E(DIHE)=645.743 E(IMPR)=184.313 E(VDW )=640.870 E(ELEC)=-14980.194 | | E(HARM)=1695.857 E(CDIH)=18.207 E(NCS )=0.000 E(NOE )=27.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=182.346 E(kin)=7386.428 temperature=501.521 | | Etotal =-7204.082 grad(E)=37.865 E(BOND)=2646.833 E(ANGL)=1899.243 | | E(DIHE)=641.437 E(IMPR)=154.799 E(VDW )=716.922 E(ELEC)=-15051.225 | | E(HARM)=1747.642 E(CDIH)=13.799 E(NCS )=0.000 E(NOE )=26.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.195 E(kin)=66.773 temperature=4.534 | | Etotal =74.536 grad(E)=0.487 E(BOND)=64.722 E(ANGL)=55.596 | | E(DIHE)=4.681 E(IMPR)=10.128 E(VDW )=40.723 E(ELEC)=44.373 | | E(HARM)=20.072 E(CDIH)=3.283 E(NCS )=0.000 E(NOE )=3.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-211.201 E(kin)=7195.831 temperature=488.580 | | Etotal =-7407.032 grad(E)=37.393 E(BOND)=2591.220 E(ANGL)=1871.014 | | E(DIHE)=642.902 E(IMPR)=165.051 E(VDW )=683.138 E(ELEC)=-15067.079 | | E(HARM)=1666.871 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=25.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=932.546 E(kin)=302.984 temperature=20.572 | | Etotal =723.484 grad(E)=1.309 E(BOND)=153.998 E(ANGL)=116.538 | | E(DIHE)=3.948 E(IMPR)=16.039 E(VDW )=83.477 E(ELEC)=188.803 | | E(HARM)=413.430 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=3.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473957 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=188.206 E(kin)=7520.748 temperature=510.641 | | Etotal =-7332.542 grad(E)=37.248 E(BOND)=2579.782 E(ANGL)=1835.380 | | E(DIHE)=641.456 E(IMPR)=167.451 E(VDW )=746.927 E(ELEC)=-15053.743 | | E(HARM)=1698.052 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=34.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=113.747 E(kin)=7355.854 temperature=499.445 | | Etotal =-7242.107 grad(E)=37.709 E(BOND)=2612.892 E(ANGL)=1891.928 | | E(DIHE)=645.154 E(IMPR)=174.744 E(VDW )=641.220 E(ELEC)=-14997.759 | | E(HARM)=1742.503 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=33.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.204 E(kin)=82.996 temperature=5.635 | | Etotal =95.550 grad(E)=0.447 E(BOND)=76.449 E(ANGL)=54.995 | | E(DIHE)=2.316 E(IMPR)=6.694 E(VDW )=61.714 E(ELEC)=67.098 | | E(HARM)=57.005 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-129.964 E(kin)=7235.837 temperature=491.296 | | Etotal =-7365.801 grad(E)=37.472 E(BOND)=2596.638 E(ANGL)=1876.243 | | E(DIHE)=643.465 E(IMPR)=167.475 E(VDW )=672.659 E(ELEC)=-15049.749 | | E(HARM)=1685.779 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=27.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=820.174 E(kin)=274.542 temperature=18.641 | | Etotal =632.419 grad(E)=1.163 E(BOND)=139.053 E(ANGL)=104.995 | | E(DIHE)=3.739 E(IMPR)=14.892 E(VDW )=80.672 E(ELEC)=169.592 | | E(HARM)=360.664 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=5.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.00607 -0.00243 0.02217 ang. mom. [amu A/ps] :-214887.52034-242936.15573 96366.93936 kin. ener. [Kcal/mol] : 0.15778 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4941 SELRPN: 0 atoms have been selected out of 4941 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.04158 -0.02090 0.02217 ang. mom. [amu A/ps] : 107234.97060 27070.53396 -55316.46298 kin. ener. [Kcal/mol] : 0.78434 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12661 exclusions, 4287 interactions(1-4) and 8374 GB exclusions NBONDS: found 474002 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-329.391 E(kin)=7418.290 temperature=503.684 | | Etotal =-7747.681 grad(E)=36.741 E(BOND)=2579.782 E(ANGL)=1835.380 | | E(DIHE)=1924.369 E(IMPR)=167.451 E(VDW )=746.927 E(ELEC)=-15053.743 | | E(HARM)=0.000 E(CDIH)=17.660 E(NCS )=0.000 E(NOE )=34.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473953 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-225.649 E(kin)=7318.380 temperature=496.900 | | Etotal =-7544.029 grad(E)=37.331 E(BOND)=2567.457 E(ANGL)=2028.865 | | E(DIHE)=1638.076 E(IMPR)=192.949 E(VDW )=513.163 E(ELEC)=-14552.438 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=51.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-260.695 E(kin)=7350.255 temperature=499.064 | | Etotal =-7610.949 grad(E)=36.913 E(BOND)=2536.717 E(ANGL)=1997.402 | | E(DIHE)=1746.842 E(IMPR)=181.241 E(VDW )=715.393 E(ELEC)=-14838.015 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=32.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.622 E(kin)=73.446 temperature=4.987 | | Etotal =94.408 grad(E)=0.226 E(BOND)=73.100 E(ANGL)=61.173 | | E(DIHE)=77.848 E(IMPR)=4.830 E(VDW )=111.727 E(ELEC)=195.738 | | E(HARM)=0.000 E(CDIH)=6.044 E(NCS )=0.000 E(NOE )=7.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-429.939 E(kin)=7400.966 temperature=502.508 | | Etotal =-7830.905 grad(E)=36.998 E(BOND)=2417.655 E(ANGL)=2154.484 | | E(DIHE)=1589.278 E(IMPR)=215.237 E(VDW )=337.844 E(ELEC)=-14607.199 | | E(HARM)=0.000 E(CDIH)=25.039 E(NCS )=0.000 E(NOE )=36.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-367.422 E(kin)=7391.470 temperature=501.863 | | Etotal =-7758.892 grad(E)=36.774 E(BOND)=2499.777 E(ANGL)=2064.432 | | E(DIHE)=1605.258 E(IMPR)=198.689 E(VDW )=376.490 E(ELEC)=-14561.662 | | E(HARM)=0.000 E(CDIH)=18.663 E(NCS )=0.000 E(NOE )=39.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.114 E(kin)=70.676 temperature=4.799 | | Etotal =76.189 grad(E)=0.301 E(BOND)=61.658 E(ANGL)=39.436 | | E(DIHE)=11.415 E(IMPR)=5.836 E(VDW )=43.474 E(ELEC)=36.599 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-314.058 E(kin)=7370.862 temperature=500.464 | | Etotal =-7684.921 grad(E)=36.844 E(BOND)=2518.247 E(ANGL)=2030.917 | | E(DIHE)=1676.050 E(IMPR)=189.965 E(VDW )=545.942 E(ELEC)=-14699.838 | | E(HARM)=0.000 E(CDIH)=17.799 E(NCS )=0.000 E(NOE )=35.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=86.103 E(kin)=74.963 temperature=5.090 | | Etotal =113.272 grad(E)=0.275 E(BOND)=70.098 E(ANGL)=61.416 | | E(DIHE)=90.038 E(IMPR)=10.237 E(VDW )=189.474 E(ELEC)=197.280 | | E(HARM)=0.000 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=7.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-858.990 E(kin)=7412.611 temperature=503.298 | | Etotal =-8271.601 grad(E)=36.408 E(BOND)=2338.610 E(ANGL)=2138.067 | | E(DIHE)=1537.800 E(IMPR)=222.483 E(VDW )=505.675 E(ELEC)=-15066.679 | | E(HARM)=0.000 E(CDIH)=13.151 E(NCS )=0.000 E(NOE )=39.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-723.600 E(kin)=7416.935 temperature=503.592 | | Etotal =-8140.536 grad(E)=36.308 E(BOND)=2444.862 E(ANGL)=2051.897 | | E(DIHE)=1572.354 E(IMPR)=215.291 E(VDW )=422.441 E(ELEC)=-14912.720 | | E(HARM)=0.000 E(CDIH)=22.109 E(NCS )=0.000 E(NOE )=43.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.697 E(kin)=71.514 temperature=4.856 | | Etotal =117.881 grad(E)=0.384 E(BOND)=58.867 E(ANGL)=40.296 | | E(DIHE)=18.166 E(IMPR)=5.151 E(VDW )=55.101 E(ELEC)=126.868 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-450.572 E(kin)=7386.220 temperature=501.506 | | Etotal =-7836.792 grad(E)=36.665 E(BOND)=2493.785 E(ANGL)=2037.910 | | E(DIHE)=1641.485 E(IMPR)=198.407 E(VDW )=504.775 E(ELEC)=-14770.799 | | E(HARM)=0.000 E(CDIH)=19.236 E(NCS )=0.000 E(NOE )=38.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=219.080 E(kin)=76.959 temperature=5.225 | | Etotal =243.548 grad(E)=0.404 E(BOND)=75.018 E(ANGL)=56.157 | | E(DIHE)=88.905 E(IMPR)=14.875 E(VDW )=168.330 E(ELEC)=203.426 | | E(HARM)=0.000 E(CDIH)=6.135 E(NCS )=0.000 E(NOE )=7.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1131.949 E(kin)=7343.237 temperature=498.588 | | Etotal =-8475.186 grad(E)=36.124 E(BOND)=2326.205 E(ANGL)=2071.035 | | E(DIHE)=1555.257 E(IMPR)=210.836 E(VDW )=530.896 E(ELEC)=-15223.167 | | E(HARM)=0.000 E(CDIH)=13.505 E(NCS )=0.000 E(NOE )=40.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1034.552 E(kin)=7397.261 temperature=502.256 | | Etotal =-8431.813 grad(E)=35.922 E(BOND)=2397.411 E(ANGL)=2029.209 | | E(DIHE)=1546.985 E(IMPR)=226.681 E(VDW )=517.776 E(ELEC)=-15207.651 | | E(HARM)=0.000 E(CDIH)=19.630 E(NCS )=0.000 E(NOE )=38.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.347 E(kin)=63.847 temperature=4.335 | | Etotal =94.715 grad(E)=0.336 E(BOND)=55.311 E(ANGL)=45.247 | | E(DIHE)=9.252 E(IMPR)=7.343 E(VDW )=15.302 E(ELEC)=61.037 | | E(HARM)=0.000 E(CDIH)=5.543 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-596.567 E(kin)=7388.980 temperature=501.694 | | Etotal =-7985.548 grad(E)=36.479 E(BOND)=2469.692 E(ANGL)=2035.735 | | E(DIHE)=1617.860 E(IMPR)=205.475 E(VDW )=508.025 E(ELEC)=-14880.012 | | E(HARM)=0.000 E(CDIH)=19.334 E(NCS )=0.000 E(NOE )=38.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=319.136 E(kin)=74.054 temperature=5.028 | | Etotal =336.324 grad(E)=0.504 E(BOND)=82.019 E(ANGL)=53.771 | | E(DIHE)=87.315 E(IMPR)=18.147 E(VDW )=146.087 E(ELEC)=260.289 | | E(HARM)=0.000 E(CDIH)=5.995 E(NCS )=0.000 E(NOE )=7.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 491026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1077.768 E(kin)=7316.603 temperature=496.780 | | Etotal =-8394.370 grad(E)=36.104 E(BOND)=2408.078 E(ANGL)=2082.629 | | E(DIHE)=1556.612 E(IMPR)=262.059 E(VDW )=455.985 E(ELEC)=-15230.738 | | E(HARM)=0.000 E(CDIH)=22.103 E(NCS )=0.000 E(NOE )=48.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1086.715 E(kin)=7356.318 temperature=499.476 | | Etotal =-8443.034 grad(E)=35.785 E(BOND)=2376.636 E(ANGL)=2022.820 | | E(DIHE)=1571.672 E(IMPR)=235.773 E(VDW )=500.152 E(ELEC)=-15199.827 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=34.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.570 E(kin)=49.675 temperature=3.373 | | Etotal =45.667 grad(E)=0.239 E(BOND)=47.434 E(ANGL)=45.247 | | E(DIHE)=7.795 E(IMPR)=13.034 E(VDW )=16.841 E(ELEC)=32.285 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-694.597 E(kin)=7382.448 temperature=501.250 | | Etotal =-8077.045 grad(E)=36.340 E(BOND)=2451.080 E(ANGL)=2033.152 | | E(DIHE)=1608.623 E(IMPR)=211.535 E(VDW )=506.450 E(ELEC)=-14943.975 | | E(HARM)=0.000 E(CDIH)=18.521 E(NCS )=0.000 E(NOE )=37.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=346.402 E(kin)=71.073 temperature=4.826 | | Etotal =352.697 grad(E)=0.540 E(BOND)=84.954 E(ANGL)=52.432 | | E(DIHE)=80.328 E(IMPR)=21.078 E(VDW )=130.919 E(ELEC)=266.034 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=7.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1228.547 E(kin)=7300.454 temperature=495.683 | | Etotal =-8529.001 grad(E)=36.144 E(BOND)=2511.419 E(ANGL)=2094.689 | | E(DIHE)=1553.465 E(IMPR)=254.486 E(VDW )=527.022 E(ELEC)=-15508.433 | | E(HARM)=0.000 E(CDIH)=15.474 E(NCS )=0.000 E(NOE )=22.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1144.283 E(kin)=7383.309 temperature=501.309 | | Etotal =-8527.592 grad(E)=35.658 E(BOND)=2361.848 E(ANGL)=2079.506 | | E(DIHE)=1557.995 E(IMPR)=258.475 E(VDW )=471.560 E(ELEC)=-15308.914 | | E(HARM)=0.000 E(CDIH)=18.042 E(NCS )=0.000 E(NOE )=33.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.560 E(kin)=56.604 temperature=3.843 | | Etotal =73.396 grad(E)=0.213 E(BOND)=58.286 E(ANGL)=54.057 | | E(DIHE)=12.837 E(IMPR)=5.227 E(VDW )=28.185 E(ELEC)=92.662 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=10.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-769.545 E(kin)=7382.591 temperature=501.260 | | Etotal =-8152.136 grad(E)=36.227 E(BOND)=2436.208 E(ANGL)=2040.878 | | E(DIHE)=1600.185 E(IMPR)=219.358 E(VDW )=500.635 E(ELEC)=-15004.798 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=36.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=358.479 E(kin)=68.874 temperature=4.676 | | Etotal =364.354 grad(E)=0.562 E(BOND)=87.672 E(ANGL)=55.465 | | E(DIHE)=75.899 E(IMPR)=26.093 E(VDW )=120.767 E(ELEC)=280.903 | | E(HARM)=0.000 E(CDIH)=5.688 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1349.406 E(kin)=7381.176 temperature=501.164 | | Etotal =-8730.581 grad(E)=35.410 E(BOND)=2373.919 E(ANGL)=2035.658 | | E(DIHE)=1521.008 E(IMPR)=237.029 E(VDW )=567.716 E(ELEC)=-15519.147 | | E(HARM)=0.000 E(CDIH)=21.530 E(NCS )=0.000 E(NOE )=31.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1280.932 E(kin)=7378.461 temperature=500.980 | | Etotal =-8659.394 grad(E)=35.491 E(BOND)=2340.515 E(ANGL)=2073.720 | | E(DIHE)=1535.549 E(IMPR)=252.365 E(VDW )=532.648 E(ELEC)=-15449.520 | | E(HARM)=0.000 E(CDIH)=17.863 E(NCS )=0.000 E(NOE )=37.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.424 E(kin)=51.637 temperature=3.506 | | Etotal =58.759 grad(E)=0.309 E(BOND)=52.311 E(ANGL)=38.531 | | E(DIHE)=10.435 E(IMPR)=7.013 E(VDW )=21.865 E(ELEC)=32.623 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-842.600 E(kin)=7382.001 temperature=501.220 | | Etotal =-8224.601 grad(E)=36.122 E(BOND)=2422.538 E(ANGL)=2045.569 | | E(DIHE)=1590.951 E(IMPR)=224.074 E(VDW )=505.209 E(ELEC)=-15068.330 | | E(HARM)=0.000 E(CDIH)=18.358 E(NCS )=0.000 E(NOE )=37.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=377.220 E(kin)=66.701 temperature=4.529 | | Etotal =381.824 grad(E)=0.592 E(BOND)=90.003 E(ANGL)=54.599 | | E(DIHE)=73.924 E(IMPR)=26.907 E(VDW )=112.672 E(ELEC)=303.321 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=7.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 514087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1558.855 E(kin)=7381.600 temperature=501.193 | | Etotal =-8940.455 grad(E)=34.875 E(BOND)=2284.588 E(ANGL)=1997.183 | | E(DIHE)=1464.325 E(IMPR)=229.332 E(VDW )=523.991 E(ELEC)=-15509.171 | | E(HARM)=0.000 E(CDIH)=24.077 E(NCS )=0.000 E(NOE )=45.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1472.757 E(kin)=7389.094 temperature=501.702 | | Etotal =-8861.851 grad(E)=35.341 E(BOND)=2325.044 E(ANGL)=2015.687 | | E(DIHE)=1496.121 E(IMPR)=230.248 E(VDW )=535.005 E(ELEC)=-15514.585 | | E(HARM)=0.000 E(CDIH)=15.043 E(NCS )=0.000 E(NOE )=35.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.631 E(kin)=43.966 temperature=2.985 | | Etotal =83.414 grad(E)=0.265 E(BOND)=50.915 E(ANGL)=30.734 | | E(DIHE)=21.548 E(IMPR)=9.036 E(VDW )=31.693 E(ELEC)=45.948 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=7.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-921.370 E(kin)=7382.888 temperature=501.280 | | Etotal =-8304.258 grad(E)=36.024 E(BOND)=2410.351 E(ANGL)=2041.834 | | E(DIHE)=1579.097 E(IMPR)=224.845 E(VDW )=508.933 E(ELEC)=-15124.112 | | E(HARM)=0.000 E(CDIH)=17.944 E(NCS )=0.000 E(NOE )=36.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=410.796 E(kin)=64.343 temperature=4.369 | | Etotal =415.754 grad(E)=0.618 E(BOND)=91.933 E(ANGL)=53.143 | | E(DIHE)=76.311 E(IMPR)=25.453 E(VDW )=106.446 E(ELEC)=320.232 | | E(HARM)=0.000 E(CDIH)=5.558 E(NCS )=0.000 E(NOE )=7.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1491.757 E(kin)=7435.010 temperature=504.819 | | Etotal =-8926.767 grad(E)=35.121 E(BOND)=2312.314 E(ANGL)=2061.596 | | E(DIHE)=1531.451 E(IMPR)=257.312 E(VDW )=604.096 E(ELEC)=-15745.547 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=36.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1496.591 E(kin)=7357.413 temperature=499.551 | | Etotal =-8854.004 grad(E)=35.332 E(BOND)=2323.260 E(ANGL)=2038.739 | | E(DIHE)=1511.006 E(IMPR)=243.084 E(VDW )=589.770 E(ELEC)=-15612.560 | | E(HARM)=0.000 E(CDIH)=16.735 E(NCS )=0.000 E(NOE )=35.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.273 E(kin)=38.640 temperature=2.624 | | Etotal =42.162 grad(E)=0.270 E(BOND)=54.803 E(ANGL)=27.387 | | E(DIHE)=18.502 E(IMPR)=10.552 E(VDW )=39.147 E(ELEC)=80.640 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=5.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-985.283 E(kin)=7380.057 temperature=501.088 | | Etotal =-8365.341 grad(E)=35.947 E(BOND)=2400.674 E(ANGL)=2041.490 | | E(DIHE)=1571.532 E(IMPR)=226.872 E(VDW )=517.915 E(ELEC)=-15178.384 | | E(HARM)=0.000 E(CDIH)=17.810 E(NCS )=0.000 E(NOE )=36.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=427.518 E(kin)=62.530 temperature=4.246 | | Etotal =428.593 grad(E)=0.628 E(BOND)=92.711 E(ANGL)=50.938 | | E(DIHE)=75.314 E(IMPR)=24.922 E(VDW )=104.343 E(ELEC)=339.765 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=7.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1708.216 E(kin)=7328.302 temperature=497.574 | | Etotal =-9036.518 grad(E)=35.126 E(BOND)=2357.685 E(ANGL)=2051.807 | | E(DIHE)=1505.381 E(IMPR)=249.323 E(VDW )=518.243 E(ELEC)=-15763.714 | | E(HARM)=0.000 E(CDIH)=16.062 E(NCS )=0.000 E(NOE )=28.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1625.392 E(kin)=7388.797 temperature=501.681 | | Etotal =-9014.189 grad(E)=35.127 E(BOND)=2309.315 E(ANGL)=2042.838 | | E(DIHE)=1512.498 E(IMPR)=241.166 E(VDW )=587.715 E(ELEC)=-15753.644 | | E(HARM)=0.000 E(CDIH)=16.610 E(NCS )=0.000 E(NOE )=29.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.816 E(kin)=36.392 temperature=2.471 | | Etotal =61.443 grad(E)=0.229 E(BOND)=45.724 E(ANGL)=32.170 | | E(DIHE)=7.689 E(IMPR)=4.982 E(VDW )=25.709 E(ELEC)=48.655 | | E(HARM)=0.000 E(CDIH)=4.980 E(NCS )=0.000 E(NOE )=8.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1049.294 E(kin)=7380.931 temperature=501.147 | | Etotal =-8430.225 grad(E)=35.865 E(BOND)=2391.538 E(ANGL)=2041.625 | | E(DIHE)=1565.628 E(IMPR)=228.301 E(VDW )=524.895 E(ELEC)=-15235.910 | | E(HARM)=0.000 E(CDIH)=17.690 E(NCS )=0.000 E(NOE )=36.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=449.183 E(kin)=60.484 temperature=4.107 | | Etotal =451.211 grad(E)=0.649 E(BOND)=93.253 E(ANGL)=49.385 | | E(DIHE)=73.652 E(IMPR)=24.081 E(VDW )=101.505 E(ELEC)=365.946 | | E(HARM)=0.000 E(CDIH)=5.414 E(NCS )=0.000 E(NOE )=7.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1643.937 E(kin)=7300.091 temperature=495.659 | | Etotal =-8944.029 grad(E)=34.952 E(BOND)=2335.423 E(ANGL)=2063.129 | | E(DIHE)=1485.870 E(IMPR)=245.040 E(VDW )=527.034 E(ELEC)=-15657.883 | | E(HARM)=0.000 E(CDIH)=17.830 E(NCS )=0.000 E(NOE )=39.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1697.055 E(kin)=7353.748 temperature=499.302 | | Etotal =-9050.803 grad(E)=35.105 E(BOND)=2296.062 E(ANGL)=2028.076 | | E(DIHE)=1502.760 E(IMPR)=243.636 E(VDW )=504.686 E(ELEC)=-15682.831 | | E(HARM)=0.000 E(CDIH)=19.734 E(NCS )=0.000 E(NOE )=37.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.493 E(kin)=44.416 temperature=3.016 | | Etotal =51.153 grad(E)=0.262 E(BOND)=54.092 E(ANGL)=31.876 | | E(DIHE)=10.193 E(IMPR)=5.949 E(VDW )=15.547 E(ELEC)=38.206 | | E(HARM)=0.000 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=5.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1108.181 E(kin)=7378.460 temperature=500.980 | | Etotal =-8486.641 grad(E)=35.796 E(BOND)=2382.859 E(ANGL)=2040.393 | | E(DIHE)=1559.913 E(IMPR)=229.695 E(VDW )=523.058 E(ELEC)=-15276.539 | | E(HARM)=0.000 E(CDIH)=17.876 E(NCS )=0.000 E(NOE )=36.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=467.027 E(kin)=59.717 temperature=4.055 | | Etotal =465.992 grad(E)=0.661 E(BOND)=94.472 E(ANGL)=48.215 | | E(DIHE)=72.578 E(IMPR)=23.448 E(VDW )=97.069 E(ELEC)=371.998 | | E(HARM)=0.000 E(CDIH)=5.284 E(NCS )=0.000 E(NOE )=7.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 542631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1570.374 E(kin)=7343.928 temperature=498.635 | | Etotal =-8914.301 grad(E)=35.182 E(BOND)=2313.246 E(ANGL)=2064.398 | | E(DIHE)=1531.054 E(IMPR)=257.037 E(VDW )=434.081 E(ELEC)=-15580.176 | | E(HARM)=0.000 E(CDIH)=23.280 E(NCS )=0.000 E(NOE )=42.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.670 E(kin)=7357.659 temperature=499.567 | | Etotal =-8967.329 grad(E)=35.159 E(BOND)=2306.746 E(ANGL)=2078.100 | | E(DIHE)=1525.928 E(IMPR)=250.918 E(VDW )=433.454 E(ELEC)=-15617.044 | | E(HARM)=0.000 E(CDIH)=16.343 E(NCS )=0.000 E(NOE )=38.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.909 E(kin)=43.907 temperature=2.981 | | Etotal =49.007 grad(E)=0.235 E(BOND)=47.967 E(ANGL)=36.561 | | E(DIHE)=13.647 E(IMPR)=9.837 E(VDW )=36.462 E(ELEC)=41.517 | | E(HARM)=0.000 E(CDIH)=3.428 E(NCS )=0.000 E(NOE )=4.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1149.972 E(kin)=7376.727 temperature=500.862 | | Etotal =-8526.699 grad(E)=35.743 E(BOND)=2376.516 E(ANGL)=2043.535 | | E(DIHE)=1557.081 E(IMPR)=231.464 E(VDW )=515.591 E(ELEC)=-15304.914 | | E(HARM)=0.000 E(CDIH)=17.748 E(NCS )=0.000 E(NOE )=36.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=468.185 E(kin)=58.844 temperature=3.995 | | Etotal =465.729 grad(E)=0.660 E(BOND)=93.891 E(ANGL)=48.487 | | E(DIHE)=70.230 E(IMPR)=23.377 E(VDW )=96.754 E(ELEC)=368.579 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=7.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1614.634 E(kin)=7388.753 temperature=501.678 | | Etotal =-9003.387 grad(E)=35.512 E(BOND)=2237.854 E(ANGL)=2094.053 | | E(DIHE)=1524.635 E(IMPR)=275.925 E(VDW )=391.915 E(ELEC)=-15580.029 | | E(HARM)=0.000 E(CDIH)=16.743 E(NCS )=0.000 E(NOE )=35.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1572.451 E(kin)=7372.402 temperature=500.568 | | Etotal =-8944.852 grad(E)=35.159 E(BOND)=2290.742 E(ANGL)=2084.918 | | E(DIHE)=1525.399 E(IMPR)=264.630 E(VDW )=367.259 E(ELEC)=-15531.857 | | E(HARM)=0.000 E(CDIH)=16.874 E(NCS )=0.000 E(NOE )=37.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.290 E(kin)=47.496 temperature=3.225 | | Etotal =55.778 grad(E)=0.410 E(BOND)=52.388 E(ANGL)=32.992 | | E(DIHE)=6.815 E(IMPR)=6.662 E(VDW )=26.774 E(ELEC)=59.659 | | E(HARM)=0.000 E(CDIH)=4.189 E(NCS )=0.000 E(NOE )=3.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1182.470 E(kin)=7376.394 temperature=500.839 | | Etotal =-8558.864 grad(E)=35.698 E(BOND)=2369.918 E(ANGL)=2046.719 | | E(DIHE)=1554.644 E(IMPR)=234.015 E(VDW )=504.181 E(ELEC)=-15322.372 | | E(HARM)=0.000 E(CDIH)=17.681 E(NCS )=0.000 E(NOE )=36.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=463.722 E(kin)=58.062 temperature=3.942 | | Etotal =461.382 grad(E)=0.663 E(BOND)=94.185 E(ANGL)=48.739 | | E(DIHE)=68.027 E(IMPR)=24.206 E(VDW )=101.285 E(ELEC)=359.627 | | E(HARM)=0.000 E(CDIH)=5.109 E(NCS )=0.000 E(NOE )=7.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1814.437 E(kin)=7303.315 temperature=495.877 | | Etotal =-9117.751 grad(E)=35.545 E(BOND)=2301.792 E(ANGL)=2050.370 | | E(DIHE)=1516.843 E(IMPR)=248.985 E(VDW )=484.616 E(ELEC)=-15780.619 | | E(HARM)=0.000 E(CDIH)=23.876 E(NCS )=0.000 E(NOE )=36.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1713.599 E(kin)=7387.481 temperature=501.592 | | Etotal =-9101.080 grad(E)=35.055 E(BOND)=2290.270 E(ANGL)=2047.564 | | E(DIHE)=1519.372 E(IMPR)=248.330 E(VDW )=455.053 E(ELEC)=-15713.310 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=33.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.650 E(kin)=47.573 temperature=3.230 | | Etotal =77.586 grad(E)=0.430 E(BOND)=38.715 E(ANGL)=38.768 | | E(DIHE)=4.850 E(IMPR)=9.786 E(VDW )=27.041 E(ELEC)=60.493 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=4.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1220.408 E(kin)=7377.186 temperature=500.893 | | Etotal =-8597.594 grad(E)=35.652 E(BOND)=2364.229 E(ANGL)=2046.779 | | E(DIHE)=1552.124 E(IMPR)=235.038 E(VDW )=500.672 E(ELEC)=-15350.296 | | E(HARM)=0.000 E(CDIH)=17.680 E(NCS )=0.000 E(NOE )=36.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=467.566 E(kin)=57.447 temperature=3.901 | | Etotal =466.474 grad(E)=0.670 E(BOND)=93.622 E(ANGL)=48.096 | | E(DIHE)=66.192 E(IMPR)=23.760 E(VDW )=98.682 E(ELEC)=361.237 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=7.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1747.387 E(kin)=7371.776 temperature=500.526 | | Etotal =-9119.162 grad(E)=34.720 E(BOND)=2236.069 E(ANGL)=2020.760 | | E(DIHE)=1511.547 E(IMPR)=232.696 E(VDW )=351.579 E(ELEC)=-15516.631 | | E(HARM)=0.000 E(CDIH)=11.324 E(NCS )=0.000 E(NOE )=33.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1778.769 E(kin)=7355.061 temperature=499.391 | | Etotal =-9133.831 grad(E)=35.027 E(BOND)=2284.963 E(ANGL)=2030.005 | | E(DIHE)=1511.730 E(IMPR)=245.494 E(VDW )=400.127 E(ELEC)=-15659.160 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=34.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.915 E(kin)=54.158 temperature=3.677 | | Etotal =61.544 grad(E)=0.437 E(BOND)=37.860 E(ANGL)=45.141 | | E(DIHE)=8.509 E(IMPR)=6.052 E(VDW )=43.714 E(ELEC)=80.814 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=5.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1257.632 E(kin)=7375.711 temperature=500.793 | | Etotal =-8633.343 grad(E)=35.610 E(BOND)=2358.944 E(ANGL)=2045.661 | | E(DIHE)=1549.431 E(IMPR)=235.735 E(VDW )=493.969 E(ELEC)=-15370.887 | | E(HARM)=0.000 E(CDIH)=17.708 E(NCS )=0.000 E(NOE )=36.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=472.769 E(kin)=57.499 temperature=3.904 | | Etotal =470.357 grad(E)=0.675 E(BOND)=93.098 E(ANGL)=48.087 | | E(DIHE)=64.774 E(IMPR)=23.155 E(VDW )=99.224 E(ELEC)=357.999 | | E(HARM)=0.000 E(CDIH)=4.968 E(NCS )=0.000 E(NOE )=7.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1712.039 E(kin)=7497.318 temperature=509.050 | | Etotal =-9209.357 grad(E)=34.073 E(BOND)=2238.275 E(ANGL)=1960.673 | | E(DIHE)=1509.144 E(IMPR)=253.799 E(VDW )=443.434 E(ELEC)=-15648.150 | | E(HARM)=0.000 E(CDIH)=17.024 E(NCS )=0.000 E(NOE )=16.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.502 E(kin)=7361.534 temperature=499.830 | | Etotal =-9064.035 grad(E)=35.140 E(BOND)=2297.686 E(ANGL)=2026.031 | | E(DIHE)=1520.105 E(IMPR)=242.292 E(VDW )=398.311 E(ELEC)=-15595.734 | | E(HARM)=0.000 E(CDIH)=14.358 E(NCS )=0.000 E(NOE )=32.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.378 E(kin)=66.013 temperature=4.482 | | Etotal =70.219 grad(E)=0.620 E(BOND)=36.326 E(ANGL)=46.758 | | E(DIHE)=4.497 E(IMPR)=7.968 E(VDW )=60.524 E(ELEC)=67.393 | | E(HARM)=0.000 E(CDIH)=2.408 E(NCS )=0.000 E(NOE )=6.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1285.437 E(kin)=7374.825 temperature=500.733 | | Etotal =-8660.261 grad(E)=35.581 E(BOND)=2355.116 E(ANGL)=2044.434 | | E(DIHE)=1547.599 E(IMPR)=236.145 E(VDW )=487.990 E(ELEC)=-15384.940 | | E(HARM)=0.000 E(CDIH)=17.499 E(NCS )=0.000 E(NOE )=35.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=470.277 E(kin)=58.169 temperature=3.950 | | Etotal =467.531 grad(E)=0.682 E(BOND)=91.803 E(ANGL)=48.239 | | E(DIHE)=63.127 E(IMPR)=22.564 E(VDW )=99.976 E(ELEC)=351.283 | | E(HARM)=0.000 E(CDIH)=4.916 E(NCS )=0.000 E(NOE )=7.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1865.165 E(kin)=7393.532 temperature=502.003 | | Etotal =-9258.697 grad(E)=34.912 E(BOND)=2290.790 E(ANGL)=1993.272 | | E(DIHE)=1492.645 E(IMPR)=235.735 E(VDW )=369.020 E(ELEC)=-15692.036 | | E(HARM)=0.000 E(CDIH)=14.563 E(NCS )=0.000 E(NOE )=37.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1800.038 E(kin)=7382.353 temperature=501.244 | | Etotal =-9182.391 grad(E)=35.085 E(BOND)=2293.306 E(ANGL)=2026.088 | | E(DIHE)=1489.891 E(IMPR)=233.714 E(VDW )=382.882 E(ELEC)=-15657.185 | | E(HARM)=0.000 E(CDIH)=15.608 E(NCS )=0.000 E(NOE )=33.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.946 E(kin)=52.298 temperature=3.551 | | Etotal =73.170 grad(E)=0.571 E(BOND)=40.377 E(ANGL)=41.999 | | E(DIHE)=7.311 E(IMPR)=11.526 E(VDW )=31.859 E(ELEC)=25.233 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=7.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1315.707 E(kin)=7375.268 temperature=500.763 | | Etotal =-8690.975 grad(E)=35.552 E(BOND)=2351.480 E(ANGL)=2043.355 | | E(DIHE)=1544.204 E(IMPR)=236.002 E(VDW )=481.807 E(ELEC)=-15400.954 | | E(HARM)=0.000 E(CDIH)=17.388 E(NCS )=0.000 E(NOE )=35.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=472.179 E(kin)=57.867 temperature=3.929 | | Etotal =470.251 grad(E)=0.686 E(BOND)=90.772 E(ANGL)=48.089 | | E(DIHE)=62.755 E(IMPR)=22.075 E(VDW )=100.392 E(ELEC)=346.816 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=7.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573241 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1913.316 E(kin)=7377.241 temperature=500.897 | | Etotal =-9290.557 grad(E)=34.691 E(BOND)=2231.974 E(ANGL)=2026.761 | | E(DIHE)=1481.140 E(IMPR)=234.591 E(VDW )=415.872 E(ELEC)=-15725.422 | | E(HARM)=0.000 E(CDIH)=14.455 E(NCS )=0.000 E(NOE )=30.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1884.750 E(kin)=7369.000 temperature=500.337 | | Etotal =-9253.750 grad(E)=34.978 E(BOND)=2285.651 E(ANGL)=2045.698 | | E(DIHE)=1468.688 E(IMPR)=237.060 E(VDW )=362.318 E(ELEC)=-15702.758 | | E(HARM)=0.000 E(CDIH)=17.016 E(NCS )=0.000 E(NOE )=32.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.336 E(kin)=43.833 temperature=2.976 | | Etotal =50.817 grad(E)=0.434 E(BOND)=46.265 E(ANGL)=31.537 | | E(DIHE)=10.453 E(IMPR)=7.876 E(VDW )=21.793 E(ELEC)=43.250 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1347.321 E(kin)=7374.920 temperature=500.739 | | Etotal =-8722.240 grad(E)=35.520 E(BOND)=2347.823 E(ANGL)=2043.485 | | E(DIHE)=1540.009 E(IMPR)=236.060 E(VDW )=475.169 E(ELEC)=-15417.721 | | E(HARM)=0.000 E(CDIH)=17.367 E(NCS )=0.000 E(NOE )=35.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=477.056 E(kin)=57.196 temperature=3.883 | | Etotal =474.986 grad(E)=0.687 E(BOND)=90.156 E(ANGL)=47.324 | | E(DIHE)=63.440 E(IMPR)=21.535 E(VDW )=101.460 E(ELEC)=344.213 | | E(HARM)=0.000 E(CDIH)=4.891 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1816.829 E(kin)=7337.006 temperature=498.165 | | Etotal =-9153.835 grad(E)=35.356 E(BOND)=2289.276 E(ANGL)=2056.710 | | E(DIHE)=1497.495 E(IMPR)=238.420 E(VDW )=337.526 E(ELEC)=-15629.681 | | E(HARM)=0.000 E(CDIH)=17.854 E(NCS )=0.000 E(NOE )=38.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1811.126 E(kin)=7353.339 temperature=499.274 | | Etotal =-9164.465 grad(E)=35.074 E(BOND)=2286.885 E(ANGL)=2060.709 | | E(DIHE)=1482.622 E(IMPR)=241.105 E(VDW )=364.554 E(ELEC)=-15654.940 | | E(HARM)=0.000 E(CDIH)=19.638 E(NCS )=0.000 E(NOE )=34.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.302 E(kin)=44.639 temperature=3.031 | | Etotal =47.351 grad(E)=0.335 E(BOND)=39.535 E(ANGL)=30.720 | | E(DIHE)=10.491 E(IMPR)=7.193 E(VDW )=61.181 E(ELEC)=45.887 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=5.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1371.731 E(kin)=7373.784 temperature=500.662 | | Etotal =-8745.515 grad(E)=35.496 E(BOND)=2344.615 E(ANGL)=2044.391 | | E(DIHE)=1536.988 E(IMPR)=236.326 E(VDW )=469.347 E(ELEC)=-15430.206 | | E(HARM)=0.000 E(CDIH)=17.486 E(NCS )=0.000 E(NOE )=35.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=475.823 E(kin)=56.810 temperature=3.857 | | Etotal =472.870 grad(E)=0.680 E(BOND)=89.262 E(ANGL)=46.757 | | E(DIHE)=63.110 E(IMPR)=21.055 E(VDW )=102.759 E(ELEC)=339.357 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=6.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1895.743 E(kin)=7355.928 temperature=499.450 | | Etotal =-9251.671 grad(E)=35.261 E(BOND)=2250.722 E(ANGL)=2027.675 | | E(DIHE)=1477.638 E(IMPR)=250.286 E(VDW )=205.322 E(ELEC)=-15514.294 | | E(HARM)=0.000 E(CDIH)=13.864 E(NCS )=0.000 E(NOE )=37.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.899 E(kin)=7374.425 temperature=500.706 | | Etotal =-9255.325 grad(E)=35.024 E(BOND)=2280.148 E(ANGL)=2017.119 | | E(DIHE)=1470.445 E(IMPR)=236.561 E(VDW )=310.842 E(ELEC)=-15623.206 | | E(HARM)=0.000 E(CDIH)=18.353 E(NCS )=0.000 E(NOE )=34.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.579 E(kin)=40.748 temperature=2.767 | | Etotal =39.734 grad(E)=0.199 E(BOND)=41.280 E(ANGL)=31.302 | | E(DIHE)=8.119 E(IMPR)=10.521 E(VDW )=46.103 E(ELEC)=56.015 | | E(HARM)=0.000 E(CDIH)=5.097 E(NCS )=0.000 E(NOE )=5.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1397.190 E(kin)=7373.816 temperature=500.664 | | Etotal =-8771.006 grad(E)=35.473 E(BOND)=2341.392 E(ANGL)=2043.028 | | E(DIHE)=1533.661 E(IMPR)=236.338 E(VDW )=461.422 E(ELEC)=-15439.856 | | E(HARM)=0.000 E(CDIH)=17.530 E(NCS )=0.000 E(NOE )=35.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=476.900 E(kin)=56.116 temperature=3.810 | | Etotal =474.184 grad(E)=0.672 E(BOND)=88.611 E(ANGL)=46.489 | | E(DIHE)=63.224 E(IMPR)=20.657 E(VDW )=106.448 E(ELEC)=333.663 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=6.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1966.641 E(kin)=7347.364 temperature=498.868 | | Etotal =-9314.005 grad(E)=34.967 E(BOND)=2261.293 E(ANGL)=2009.033 | | E(DIHE)=1482.803 E(IMPR)=234.167 E(VDW )=322.785 E(ELEC)=-15676.126 | | E(HARM)=0.000 E(CDIH)=13.508 E(NCS )=0.000 E(NOE )=38.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1901.236 E(kin)=7372.758 temperature=500.592 | | Etotal =-9273.994 grad(E)=34.958 E(BOND)=2271.391 E(ANGL)=2012.547 | | E(DIHE)=1486.564 E(IMPR)=247.455 E(VDW )=255.305 E(ELEC)=-15594.359 | | E(HARM)=0.000 E(CDIH)=16.031 E(NCS )=0.000 E(NOE )=31.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.593 E(kin)=48.457 temperature=3.290 | | Etotal =57.648 grad(E)=0.287 E(BOND)=35.253 E(ANGL)=29.287 | | E(DIHE)=8.011 E(IMPR)=7.462 E(VDW )=34.088 E(ELEC)=33.908 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=5.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1421.192 E(kin)=7373.765 temperature=500.661 | | Etotal =-8794.958 grad(E)=35.448 E(BOND)=2338.059 E(ANGL)=2041.576 | | E(DIHE)=1531.418 E(IMPR)=236.867 E(VDW )=451.607 E(ELEC)=-15447.213 | | E(HARM)=0.000 E(CDIH)=17.458 E(NCS )=0.000 E(NOE )=35.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=477.661 E(kin)=55.775 temperature=3.787 | | Etotal =475.158 grad(E)=0.668 E(BOND)=88.088 E(ANGL)=46.274 | | E(DIHE)=62.535 E(IMPR)=20.363 E(VDW )=113.020 E(ELEC)=327.364 | | E(HARM)=0.000 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1930.679 E(kin)=7279.434 temperature=494.256 | | Etotal =-9210.113 grad(E)=35.553 E(BOND)=2299.311 E(ANGL)=2154.759 | | E(DIHE)=1497.015 E(IMPR)=237.401 E(VDW )=299.858 E(ELEC)=-15745.856 | | E(HARM)=0.000 E(CDIH)=14.749 E(NCS )=0.000 E(NOE )=32.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1886.710 E(kin)=7358.762 temperature=499.642 | | Etotal =-9245.472 grad(E)=34.953 E(BOND)=2280.776 E(ANGL)=2039.256 | | E(DIHE)=1495.908 E(IMPR)=241.488 E(VDW )=354.012 E(ELEC)=-15714.805 | | E(HARM)=0.000 E(CDIH)=18.495 E(NCS )=0.000 E(NOE )=39.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.111 E(kin)=59.211 temperature=4.020 | | Etotal =67.655 grad(E)=0.256 E(BOND)=33.156 E(ANGL)=38.911 | | E(DIHE)=5.598 E(IMPR)=5.602 E(VDW )=33.025 E(ELEC)=28.180 | | E(HARM)=0.000 E(CDIH)=5.668 E(NCS )=0.000 E(NOE )=2.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1442.352 E(kin)=7373.084 temperature=500.615 | | Etotal =-8815.435 grad(E)=35.426 E(BOND)=2335.455 E(ANGL)=2041.471 | | E(DIHE)=1529.804 E(IMPR)=237.077 E(VDW )=447.171 E(ELEC)=-15459.377 | | E(HARM)=0.000 E(CDIH)=17.505 E(NCS )=0.000 E(NOE )=35.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=476.766 E(kin)=56.023 temperature=3.804 | | Etotal =473.843 grad(E)=0.663 E(BOND)=87.173 E(ANGL)=45.967 | | E(DIHE)=61.555 E(IMPR)=19.953 E(VDW )=112.498 E(ELEC)=324.713 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=6.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1866.673 E(kin)=7310.744 temperature=496.382 | | Etotal =-9177.417 grad(E)=35.417 E(BOND)=2325.251 E(ANGL)=2060.944 | | E(DIHE)=1502.105 E(IMPR)=219.627 E(VDW )=328.627 E(ELEC)=-15658.240 | | E(HARM)=0.000 E(CDIH)=15.919 E(NCS )=0.000 E(NOE )=28.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1921.426 E(kin)=7357.714 temperature=499.571 | | Etotal =-9279.140 grad(E)=34.858 E(BOND)=2266.796 E(ANGL)=2068.893 | | E(DIHE)=1502.732 E(IMPR)=230.533 E(VDW )=292.694 E(ELEC)=-15690.514 | | E(HARM)=0.000 E(CDIH)=19.363 E(NCS )=0.000 E(NOE )=30.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.567 E(kin)=52.149 temperature=3.541 | | Etotal =62.961 grad(E)=0.444 E(BOND)=32.063 E(ANGL)=42.342 | | E(DIHE)=8.418 E(IMPR)=8.033 E(VDW )=50.170 E(ELEC)=40.692 | | E(HARM)=0.000 E(CDIH)=5.534 E(NCS )=0.000 E(NOE )=2.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1463.181 E(kin)=7372.415 temperature=500.569 | | Etotal =-8835.597 grad(E)=35.401 E(BOND)=2332.470 E(ANGL)=2042.663 | | E(DIHE)=1528.627 E(IMPR)=236.793 E(VDW )=440.454 E(ELEC)=-15469.426 | | E(HARM)=0.000 E(CDIH)=17.586 E(NCS )=0.000 E(NOE )=35.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=476.454 E(kin)=55.948 temperature=3.799 | | Etotal =473.159 grad(E)=0.665 E(BOND)=86.657 E(ANGL)=46.156 | | E(DIHE)=60.480 E(IMPR)=19.632 E(VDW )=114.923 E(ELEC)=321.167 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=6.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1902.081 E(kin)=7400.495 temperature=502.476 | | Etotal =-9302.577 grad(E)=35.179 E(BOND)=2293.248 E(ANGL)=1963.001 | | E(DIHE)=1490.396 E(IMPR)=221.051 E(VDW )=313.115 E(ELEC)=-15631.314 | | E(HARM)=0.000 E(CDIH)=21.897 E(NCS )=0.000 E(NOE )=26.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1970.531 E(kin)=7369.442 temperature=500.367 | | Etotal =-9339.974 grad(E)=34.848 E(BOND)=2267.138 E(ANGL)=2034.018 | | E(DIHE)=1485.165 E(IMPR)=235.398 E(VDW )=347.821 E(ELEC)=-15759.670 | | E(HARM)=0.000 E(CDIH)=15.994 E(NCS )=0.000 E(NOE )=34.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.836 E(kin)=66.948 temperature=4.546 | | Etotal =79.426 grad(E)=0.389 E(BOND)=36.473 E(ANGL)=43.396 | | E(DIHE)=10.096 E(IMPR)=8.214 E(VDW )=18.196 E(ELEC)=70.128 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1484.321 E(kin)=7372.291 temperature=500.561 | | Etotal =-8856.612 grad(E)=35.378 E(BOND)=2329.748 E(ANGL)=2042.303 | | E(DIHE)=1526.816 E(IMPR)=236.735 E(VDW )=436.594 E(ELEC)=-15481.520 | | E(HARM)=0.000 E(CDIH)=17.520 E(NCS )=0.000 E(NOE )=35.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=477.459 E(kin)=56.453 temperature=3.833 | | Etotal =474.313 grad(E)=0.665 E(BOND)=86.153 E(ANGL)=46.076 | | E(DIHE)=59.876 E(IMPR)=19.294 E(VDW )=114.077 E(ELEC)=320.030 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=6.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1917.140 E(kin)=7346.695 temperature=498.823 | | Etotal =-9263.835 grad(E)=34.805 E(BOND)=2304.302 E(ANGL)=1995.611 | | E(DIHE)=1490.727 E(IMPR)=242.254 E(VDW )=304.904 E(ELEC)=-15654.396 | | E(HARM)=0.000 E(CDIH)=11.417 E(NCS )=0.000 E(NOE )=41.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1926.672 E(kin)=7364.447 temperature=500.028 | | Etotal =-9291.119 grad(E)=34.869 E(BOND)=2268.818 E(ANGL)=2009.169 | | E(DIHE)=1481.546 E(IMPR)=229.697 E(VDW )=321.793 E(ELEC)=-15651.548 | | E(HARM)=0.000 E(CDIH)=15.264 E(NCS )=0.000 E(NOE )=34.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.127 E(kin)=49.377 temperature=3.353 | | Etotal =52.343 grad(E)=0.423 E(BOND)=40.275 E(ANGL)=33.250 | | E(DIHE)=5.490 E(IMPR)=5.322 E(VDW )=31.198 E(ELEC)=33.557 | | E(HARM)=0.000 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=7.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1502.015 E(kin)=7371.978 temperature=500.539 | | Etotal =-8873.992 grad(E)=35.358 E(BOND)=2327.310 E(ANGL)=2040.978 | | E(DIHE)=1525.005 E(IMPR)=236.453 E(VDW )=432.002 E(ELEC)=-15488.321 | | E(HARM)=0.000 E(CDIH)=17.430 E(NCS )=0.000 E(NOE )=35.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=475.785 E(kin)=56.208 temperature=3.816 | | Etotal =472.581 grad(E)=0.665 E(BOND)=85.633 E(ANGL)=46.092 | | E(DIHE)=59.343 E(IMPR)=18.984 E(VDW )=114.184 E(ELEC)=315.401 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1890.668 E(kin)=7421.184 temperature=503.880 | | Etotal =-9311.853 grad(E)=34.662 E(BOND)=2261.244 E(ANGL)=2017.379 | | E(DIHE)=1475.879 E(IMPR)=232.750 E(VDW )=325.629 E(ELEC)=-15685.184 | | E(HARM)=0.000 E(CDIH)=25.715 E(NCS )=0.000 E(NOE )=34.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1892.998 E(kin)=7361.893 temperature=499.855 | | Etotal =-9254.890 grad(E)=34.919 E(BOND)=2282.249 E(ANGL)=2052.483 | | E(DIHE)=1478.171 E(IMPR)=246.934 E(VDW )=328.071 E(ELEC)=-15690.189 | | E(HARM)=0.000 E(CDIH)=16.403 E(NCS )=0.000 E(NOE )=30.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.555 E(kin)=34.809 temperature=2.363 | | Etotal =34.391 grad(E)=0.186 E(BOND)=28.190 E(ANGL)=27.182 | | E(DIHE)=6.686 E(IMPR)=10.526 E(VDW )=18.803 E(ELEC)=22.308 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=2.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1517.053 E(kin)=7371.590 temperature=500.513 | | Etotal =-8888.642 grad(E)=35.341 E(BOND)=2325.577 E(ANGL)=2041.420 | | E(DIHE)=1523.204 E(IMPR)=236.856 E(VDW )=428.005 E(ELEC)=-15496.085 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=34.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=472.574 E(kin)=55.571 temperature=3.773 | | Etotal =469.206 grad(E)=0.659 E(BOND)=84.596 E(ANGL)=45.564 | | E(DIHE)=58.898 E(IMPR)=18.838 E(VDW )=113.796 E(ELEC)=311.733 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=6.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1843.851 E(kin)=7424.610 temperature=504.113 | | Etotal =-9268.461 grad(E)=34.541 E(BOND)=2273.354 E(ANGL)=2010.125 | | E(DIHE)=1498.414 E(IMPR)=253.847 E(VDW )=297.647 E(ELEC)=-15651.568 | | E(HARM)=0.000 E(CDIH)=15.779 E(NCS )=0.000 E(NOE )=33.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.637 E(kin)=7358.537 temperature=499.627 | | Etotal =-9213.174 grad(E)=34.911 E(BOND)=2281.503 E(ANGL)=2049.909 | | E(DIHE)=1484.356 E(IMPR)=247.372 E(VDW )=323.793 E(ELEC)=-15646.698 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=30.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.509 E(kin)=36.726 temperature=2.494 | | Etotal =41.627 grad(E)=0.272 E(BOND)=32.938 E(ANGL)=34.432 | | E(DIHE)=15.378 E(IMPR)=4.819 E(VDW )=24.624 E(ELEC)=35.152 | | E(HARM)=0.000 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=3.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1529.556 E(kin)=7371.106 temperature=500.480 | | Etotal =-8900.662 grad(E)=35.325 E(BOND)=2323.945 E(ANGL)=2041.734 | | E(DIHE)=1521.765 E(IMPR)=237.246 E(VDW )=424.145 E(ELEC)=-15501.663 | | E(HARM)=0.000 E(CDIH)=17.332 E(NCS )=0.000 E(NOE )=34.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=468.130 E(kin)=55.044 temperature=3.737 | | Etotal =464.565 grad(E)=0.653 E(BOND)=83.672 E(ANGL)=45.229 | | E(DIHE)=58.336 E(IMPR)=18.615 E(VDW )=113.489 E(ELEC)=307.300 | | E(HARM)=0.000 E(CDIH)=4.954 E(NCS )=0.000 E(NOE )=6.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1853.472 E(kin)=7346.855 temperature=498.834 | | Etotal =-9200.327 grad(E)=35.041 E(BOND)=2340.675 E(ANGL)=2046.501 | | E(DIHE)=1484.621 E(IMPR)=231.599 E(VDW )=269.719 E(ELEC)=-15605.563 | | E(HARM)=0.000 E(CDIH)=8.376 E(NCS )=0.000 E(NOE )=23.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.114 E(kin)=7364.453 temperature=500.029 | | Etotal =-9182.567 grad(E)=34.911 E(BOND)=2281.593 E(ANGL)=2052.872 | | E(DIHE)=1499.500 E(IMPR)=243.648 E(VDW )=292.100 E(ELEC)=-15600.852 | | E(HARM)=0.000 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=30.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.902 E(kin)=40.504 temperature=2.750 | | Etotal =47.272 grad(E)=0.253 E(BOND)=34.239 E(ANGL)=29.325 | | E(DIHE)=8.734 E(IMPR)=9.526 E(VDW )=20.009 E(ELEC)=26.758 | | E(HARM)=0.000 E(CDIH)=6.095 E(NCS )=0.000 E(NOE )=5.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1539.861 E(kin)=7370.869 temperature=500.464 | | Etotal =-8910.730 grad(E)=35.310 E(BOND)=2322.432 E(ANGL)=2042.132 | | E(DIHE)=1520.970 E(IMPR)=237.474 E(VDW )=419.429 E(ELEC)=-15505.206 | | E(HARM)=0.000 E(CDIH)=17.375 E(NCS )=0.000 E(NOE )=34.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=462.833 E(kin)=54.605 temperature=3.708 | | Etotal =459.271 grad(E)=0.648 E(BOND)=82.792 E(ANGL)=44.806 | | E(DIHE)=57.457 E(IMPR)=18.406 E(VDW )=114.169 E(ELEC)=302.366 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=6.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1891.500 E(kin)=7348.992 temperature=498.979 | | Etotal =-9240.493 grad(E)=34.741 E(BOND)=2285.813 E(ANGL)=2036.367 | | E(DIHE)=1478.480 E(IMPR)=219.673 E(VDW )=316.950 E(ELEC)=-15627.999 | | E(HARM)=0.000 E(CDIH)=20.717 E(NCS )=0.000 E(NOE )=29.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1850.298 E(kin)=7366.938 temperature=500.197 | | Etotal =-9217.236 grad(E)=34.989 E(BOND)=2291.612 E(ANGL)=2063.269 | | E(DIHE)=1498.375 E(IMPR)=217.466 E(VDW )=295.883 E(ELEC)=-15631.715 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=34.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.909 E(kin)=37.868 temperature=2.571 | | Etotal =41.983 grad(E)=0.249 E(BOND)=33.307 E(ANGL)=48.758 | | E(DIHE)=9.513 E(IMPR)=4.724 E(VDW )=29.899 E(ELEC)=30.790 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1550.566 E(kin)=7370.733 temperature=500.455 | | Etotal =-8921.299 grad(E)=35.299 E(BOND)=2321.370 E(ANGL)=2042.861 | | E(DIHE)=1520.191 E(IMPR)=236.784 E(VDW )=415.169 E(ELEC)=-15509.568 | | E(HARM)=0.000 E(CDIH)=17.244 E(NCS )=0.000 E(NOE )=34.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=458.310 E(kin)=54.119 temperature=3.675 | | Etotal =454.802 grad(E)=0.641 E(BOND)=81.781 E(ANGL)=45.114 | | E(DIHE)=56.636 E(IMPR)=18.472 E(VDW )=114.560 E(ELEC)=298.057 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=6.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1978.433 E(kin)=7356.748 temperature=499.505 | | Etotal =-9335.181 grad(E)=34.754 E(BOND)=2241.245 E(ANGL)=2062.640 | | E(DIHE)=1507.035 E(IMPR)=228.478 E(VDW )=252.010 E(ELEC)=-15679.490 | | E(HARM)=0.000 E(CDIH)=19.659 E(NCS )=0.000 E(NOE )=33.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1906.307 E(kin)=7375.670 temperature=500.790 | | Etotal =-9281.977 grad(E)=34.911 E(BOND)=2282.821 E(ANGL)=2023.755 | | E(DIHE)=1489.957 E(IMPR)=226.938 E(VDW )=267.298 E(ELEC)=-15619.614 | | E(HARM)=0.000 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=30.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.554 E(kin)=46.334 temperature=3.146 | | Etotal =66.799 grad(E)=0.352 E(BOND)=36.412 E(ANGL)=30.089 | | E(DIHE)=7.707 E(IMPR)=5.222 E(VDW )=14.477 E(ELEC)=55.628 | | E(HARM)=0.000 E(CDIH)=3.538 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1562.424 E(kin)=7370.898 temperature=500.466 | | Etotal =-8933.322 grad(E)=35.286 E(BOND)=2320.085 E(ANGL)=2042.224 | | E(DIHE)=1519.183 E(IMPR)=236.456 E(VDW )=410.240 E(ELEC)=-15513.236 | | E(HARM)=0.000 E(CDIH)=17.208 E(NCS )=0.000 E(NOE )=34.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=455.185 E(kin)=53.885 temperature=3.659 | | Etotal =451.985 grad(E)=0.637 E(BOND)=80.977 E(ANGL)=44.826 | | E(DIHE)=55.965 E(IMPR)=18.272 E(VDW )=115.751 E(ELEC)=293.888 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=6.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1853.605 E(kin)=7359.561 temperature=499.696 | | Etotal =-9213.166 grad(E)=35.062 E(BOND)=2290.784 E(ANGL)=2091.057 | | E(DIHE)=1485.231 E(IMPR)=232.914 E(VDW )=238.017 E(ELEC)=-15596.532 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=29.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.068 E(kin)=7349.667 temperature=499.025 | | Etotal =-9267.734 grad(E)=34.837 E(BOND)=2272.418 E(ANGL)=2040.098 | | E(DIHE)=1495.244 E(IMPR)=234.206 E(VDW )=222.299 E(ELEC)=-15582.416 | | E(HARM)=0.000 E(CDIH)=16.444 E(NCS )=0.000 E(NOE )=33.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.027 E(kin)=35.582 temperature=2.416 | | Etotal =60.365 grad(E)=0.327 E(BOND)=43.848 E(ANGL)=30.676 | | E(DIHE)=10.136 E(IMPR)=6.875 E(VDW )=22.684 E(ELEC)=35.391 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=4.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1573.897 E(kin)=7370.213 temperature=500.420 | | Etotal =-8944.109 grad(E)=35.272 E(BOND)=2318.547 E(ANGL)=2042.156 | | E(DIHE)=1518.411 E(IMPR)=236.384 E(VDW )=404.178 E(ELEC)=-15515.468 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=34.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=452.250 E(kin)=53.524 temperature=3.634 | | Etotal =448.675 grad(E)=0.635 E(BOND)=80.490 E(ANGL)=44.441 | | E(DIHE)=55.248 E(IMPR)=18.022 E(VDW )=118.681 E(ELEC)=289.437 | | E(HARM)=0.000 E(CDIH)=4.963 E(NCS )=0.000 E(NOE )=6.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1895.779 E(kin)=7391.496 temperature=501.865 | | Etotal =-9287.275 grad(E)=35.014 E(BOND)=2303.405 E(ANGL)=2062.181 | | E(DIHE)=1490.477 E(IMPR)=223.291 E(VDW )=342.238 E(ELEC)=-15754.043 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=29.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1937.981 E(kin)=7369.971 temperature=500.403 | | Etotal =-9307.953 grad(E)=34.839 E(BOND)=2281.818 E(ANGL)=2064.004 | | E(DIHE)=1486.133 E(IMPR)=222.102 E(VDW )=276.981 E(ELEC)=-15686.313 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=33.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.253 E(kin)=43.428 temperature=2.949 | | Etotal =44.291 grad(E)=0.213 E(BOND)=27.575 E(ANGL)=35.303 | | E(DIHE)=6.690 E(IMPR)=5.309 E(VDW )=22.923 E(ELEC)=37.477 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=5.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1585.274 E(kin)=7370.205 temperature=500.419 | | Etotal =-8955.480 grad(E)=35.258 E(BOND)=2317.399 E(ANGL)=2042.838 | | E(DIHE)=1517.402 E(IMPR)=235.937 E(VDW )=400.203 E(ELEC)=-15520.807 | | E(HARM)=0.000 E(CDIH)=17.068 E(NCS )=0.000 E(NOE )=34.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=449.653 E(kin)=53.238 temperature=3.615 | | Etotal =446.192 grad(E)=0.630 E(BOND)=79.629 E(ANGL)=44.347 | | E(DIHE)=54.680 E(IMPR)=17.936 E(VDW )=118.959 E(ELEC)=286.502 | | E(HARM)=0.000 E(CDIH)=4.973 E(NCS )=0.000 E(NOE )=6.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1914.582 E(kin)=7337.162 temperature=498.176 | | Etotal =-9251.744 grad(E)=35.293 E(BOND)=2278.928 E(ANGL)=2047.881 | | E(DIHE)=1517.657 E(IMPR)=238.092 E(VDW )=249.420 E(ELEC)=-15624.066 | | E(HARM)=0.000 E(CDIH)=13.372 E(NCS )=0.000 E(NOE )=26.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1920.446 E(kin)=7365.809 temperature=500.121 | | Etotal =-9286.254 grad(E)=34.906 E(BOND)=2282.946 E(ANGL)=2067.752 | | E(DIHE)=1501.200 E(IMPR)=236.507 E(VDW )=331.159 E(ELEC)=-15751.914 | | E(HARM)=0.000 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=30.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.616 E(kin)=40.875 temperature=2.775 | | Etotal =42.192 grad(E)=0.286 E(BOND)=35.295 E(ANGL)=41.614 | | E(DIHE)=7.393 E(IMPR)=5.754 E(VDW )=26.226 E(ELEC)=42.452 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=1.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1595.431 E(kin)=7370.072 temperature=500.410 | | Etotal =-8965.503 grad(E)=35.247 E(BOND)=2316.355 E(ANGL)=2043.593 | | E(DIHE)=1516.911 E(IMPR)=235.955 E(VDW )=398.110 E(ELEC)=-15527.810 | | E(HARM)=0.000 E(CDIH)=17.019 E(NCS )=0.000 E(NOE )=34.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=446.509 E(kin)=52.911 temperature=3.593 | | Etotal =443.084 grad(E)=0.626 E(BOND)=78.875 E(ANGL)=44.473 | | E(DIHE)=53.932 E(IMPR)=17.690 E(VDW )=117.828 E(ELEC)=284.991 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=6.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1987.570 E(kin)=7322.442 temperature=497.176 | | Etotal =-9310.012 grad(E)=35.250 E(BOND)=2193.773 E(ANGL)=2061.780 | | E(DIHE)=1470.131 E(IMPR)=231.727 E(VDW )=304.644 E(ELEC)=-15618.517 | | E(HARM)=0.000 E(CDIH)=10.957 E(NCS )=0.000 E(NOE )=35.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.301 E(kin)=7373.357 temperature=500.633 | | Etotal =-9289.659 grad(E)=34.929 E(BOND)=2281.523 E(ANGL)=2050.567 | | E(DIHE)=1482.998 E(IMPR)=228.708 E(VDW )=300.572 E(ELEC)=-15682.057 | | E(HARM)=0.000 E(CDIH)=14.540 E(NCS )=0.000 E(NOE )=33.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.944 E(kin)=48.556 temperature=3.297 | | Etotal =67.667 grad(E)=0.444 E(BOND)=42.177 E(ANGL)=44.244 | | E(DIHE)=14.464 E(IMPR)=5.226 E(VDW )=32.759 E(ELEC)=39.719 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=4.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1604.868 E(kin)=7370.169 temperature=500.417 | | Etotal =-8975.037 grad(E)=35.238 E(BOND)=2315.331 E(ANGL)=2043.798 | | E(DIHE)=1515.914 E(IMPR)=235.741 E(VDW )=395.242 E(ELEC)=-15532.347 | | E(HARM)=0.000 E(CDIH)=16.946 E(NCS )=0.000 E(NOE )=34.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=443.270 E(kin)=52.791 temperature=3.584 | | Etotal =440.095 grad(E)=0.623 E(BOND)=78.264 E(ANGL)=44.481 | | E(DIHE)=53.498 E(IMPR)=17.494 E(VDW )=117.381 E(ELEC)=282.058 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1952.232 E(kin)=7294.665 temperature=495.290 | | Etotal =-9246.897 grad(E)=35.415 E(BOND)=2249.374 E(ANGL)=2136.723 | | E(DIHE)=1458.871 E(IMPR)=234.402 E(VDW )=366.222 E(ELEC)=-15733.455 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=31.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.664 E(kin)=7359.350 temperature=499.682 | | Etotal =-9299.015 grad(E)=34.907 E(BOND)=2279.557 E(ANGL)=2056.435 | | E(DIHE)=1474.523 E(IMPR)=225.909 E(VDW )=359.950 E(ELEC)=-15741.333 | | E(HARM)=0.000 E(CDIH)=14.533 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.464 E(kin)=47.068 temperature=3.196 | | Etotal =50.774 grad(E)=0.294 E(BOND)=32.246 E(ANGL)=40.567 | | E(DIHE)=10.603 E(IMPR)=7.272 E(VDW )=30.307 E(ELEC)=38.717 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=3.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1614.434 E(kin)=7369.860 temperature=500.396 | | Etotal =-8984.293 grad(E)=35.229 E(BOND)=2314.309 E(ANGL)=2044.160 | | E(DIHE)=1514.731 E(IMPR)=235.460 E(VDW )=394.233 E(ELEC)=-15538.318 | | E(HARM)=0.000 E(CDIH)=16.877 E(NCS )=0.000 E(NOE )=34.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=440.468 E(kin)=52.667 temperature=3.576 | | Etotal =437.191 grad(E)=0.619 E(BOND)=77.560 E(ANGL)=44.424 | | E(DIHE)=53.208 E(IMPR)=17.364 E(VDW )=115.954 E(ELEC)=280.248 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1877.072 E(kin)=7365.404 temperature=500.093 | | Etotal =-9242.476 grad(E)=35.346 E(BOND)=2297.903 E(ANGL)=2010.942 | | E(DIHE)=1489.373 E(IMPR)=221.846 E(VDW )=245.794 E(ELEC)=-15541.519 | | E(HARM)=0.000 E(CDIH)=8.521 E(NCS )=0.000 E(NOE )=24.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.194 E(kin)=7356.760 temperature=499.506 | | Etotal =-9314.955 grad(E)=34.901 E(BOND)=2278.208 E(ANGL)=2024.484 | | E(DIHE)=1473.924 E(IMPR)=227.776 E(VDW )=310.252 E(ELEC)=-15672.955 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=27.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.623 E(kin)=50.071 temperature=3.400 | | Etotal =64.044 grad(E)=0.313 E(BOND)=36.741 E(ANGL)=44.880 | | E(DIHE)=8.135 E(IMPR)=6.705 E(VDW )=46.265 E(ELEC)=83.443 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=4.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1623.983 E(kin)=7369.496 temperature=500.371 | | Etotal =-8993.479 grad(E)=35.219 E(BOND)=2313.306 E(ANGL)=2043.613 | | E(DIHE)=1513.598 E(IMPR)=235.247 E(VDW )=391.901 E(ELEC)=-15542.058 | | E(HARM)=0.000 E(CDIH)=16.850 E(NCS )=0.000 E(NOE )=34.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=438.011 E(kin)=52.641 temperature=3.574 | | Etotal =434.619 grad(E)=0.615 E(BOND)=76.949 E(ANGL)=44.555 | | E(DIHE)=52.908 E(IMPR)=17.204 E(VDW )=115.420 E(ELEC)=277.561 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=6.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1865.947 E(kin)=7345.408 temperature=498.735 | | Etotal =-9211.355 grad(E)=35.209 E(BOND)=2284.908 E(ANGL)=2042.953 | | E(DIHE)=1470.877 E(IMPR)=209.693 E(VDW )=266.047 E(ELEC)=-15535.274 | | E(HARM)=0.000 E(CDIH)=14.627 E(NCS )=0.000 E(NOE )=34.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1934.285 E(kin)=7361.000 temperature=499.794 | | Etotal =-9295.285 grad(E)=34.949 E(BOND)=2274.833 E(ANGL)=2030.863 | | E(DIHE)=1476.673 E(IMPR)=217.335 E(VDW )=245.122 E(ELEC)=-15583.558 | | E(HARM)=0.000 E(CDIH)=14.014 E(NCS )=0.000 E(NOE )=29.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.989 E(kin)=43.472 temperature=2.952 | | Etotal =55.453 grad(E)=0.317 E(BOND)=37.180 E(ANGL)=35.661 | | E(DIHE)=9.106 E(IMPR)=5.141 E(VDW )=22.260 E(ELEC)=33.648 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1632.369 E(kin)=7369.266 temperature=500.355 | | Etotal =-9001.635 grad(E)=35.212 E(BOND)=2312.266 E(ANGL)=2043.268 | | E(DIHE)=1512.600 E(IMPR)=234.763 E(VDW )=387.934 E(ELEC)=-15543.179 | | E(HARM)=0.000 E(CDIH)=16.773 E(NCS )=0.000 E(NOE )=33.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=435.001 E(kin)=52.432 temperature=3.560 | | Etotal =431.586 grad(E)=0.610 E(BOND)=76.402 E(ANGL)=44.386 | | E(DIHE)=52.552 E(IMPR)=17.237 E(VDW )=116.369 E(ELEC)=273.923 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=6.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1938.555 E(kin)=7318.667 temperature=496.920 | | Etotal =-9257.222 grad(E)=35.419 E(BOND)=2349.502 E(ANGL)=2013.548 | | E(DIHE)=1446.026 E(IMPR)=231.117 E(VDW )=283.957 E(ELEC)=-15627.854 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=34.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.432 E(kin)=7373.372 temperature=500.634 | | Etotal =-9276.804 grad(E)=35.018 E(BOND)=2280.413 E(ANGL)=2005.638 | | E(DIHE)=1469.101 E(IMPR)=211.277 E(VDW )=268.997 E(ELEC)=-15554.712 | | E(HARM)=0.000 E(CDIH)=14.739 E(NCS )=0.000 E(NOE )=27.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.808 E(kin)=31.913 temperature=2.167 | | Etotal =36.329 grad(E)=0.219 E(BOND)=33.342 E(ANGL)=23.018 | | E(DIHE)=7.814 E(IMPR)=10.173 E(VDW )=27.369 E(ELEC)=40.496 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=3.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1639.503 E(kin)=7369.374 temperature=500.363 | | Etotal =-9008.877 grad(E)=35.207 E(BOND)=2311.428 E(ANGL)=2042.278 | | E(DIHE)=1511.455 E(IMPR)=234.145 E(VDW )=384.804 E(ELEC)=-15543.483 | | E(HARM)=0.000 E(CDIH)=16.720 E(NCS )=0.000 E(NOE )=33.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=431.440 E(kin)=52.000 temperature=3.531 | | Etotal =428.182 grad(E)=0.604 E(BOND)=75.756 E(ANGL)=44.368 | | E(DIHE)=52.336 E(IMPR)=17.497 E(VDW )=116.480 E(ELEC)=270.381 | | E(HARM)=0.000 E(CDIH)=4.900 E(NCS )=0.000 E(NOE )=6.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580739 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2020.476 E(kin)=7315.168 temperature=496.682 | | Etotal =-9335.644 grad(E)=34.870 E(BOND)=2269.793 E(ANGL)=2047.371 | | E(DIHE)=1472.832 E(IMPR)=221.163 E(VDW )=222.129 E(ELEC)=-15618.069 | | E(HARM)=0.000 E(CDIH)=11.745 E(NCS )=0.000 E(NOE )=37.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2021.161 E(kin)=7372.796 temperature=500.595 | | Etotal =-9393.957 grad(E)=34.857 E(BOND)=2262.732 E(ANGL)=2005.827 | | E(DIHE)=1454.477 E(IMPR)=226.398 E(VDW )=282.285 E(ELEC)=-15670.277 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=30.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.560 E(kin)=42.069 temperature=2.856 | | Etotal =52.394 grad(E)=0.253 E(BOND)=31.528 E(ANGL)=28.785 | | E(DIHE)=8.265 E(IMPR)=6.640 E(VDW )=35.571 E(ELEC)=51.527 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=4.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1649.289 E(kin)=7369.462 temperature=500.369 | | Etotal =-9018.751 grad(E)=35.198 E(BOND)=2310.179 E(ANGL)=2041.343 | | E(DIHE)=1509.994 E(IMPR)=233.946 E(VDW )=382.175 E(ELEC)=-15546.734 | | E(HARM)=0.000 E(CDIH)=16.648 E(NCS )=0.000 E(NOE )=33.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=430.186 E(kin)=51.772 temperature=3.515 | | Etotal =427.100 grad(E)=0.600 E(BOND)=75.343 E(ANGL)=44.412 | | E(DIHE)=52.457 E(IMPR)=17.348 E(VDW )=116.252 E(ELEC)=267.771 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=6.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1912.221 E(kin)=7358.546 temperature=499.627 | | Etotal =-9270.766 grad(E)=35.053 E(BOND)=2326.362 E(ANGL)=2008.923 | | E(DIHE)=1460.127 E(IMPR)=233.409 E(VDW )=293.101 E(ELEC)=-15625.618 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=17.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1939.810 E(kin)=7352.444 temperature=499.213 | | Etotal =-9292.254 grad(E)=34.904 E(BOND)=2269.166 E(ANGL)=2044.082 | | E(DIHE)=1480.881 E(IMPR)=224.692 E(VDW )=224.785 E(ELEC)=-15576.408 | | E(HARM)=0.000 E(CDIH)=13.824 E(NCS )=0.000 E(NOE )=26.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.285 E(kin)=45.290 temperature=3.075 | | Etotal =46.851 grad(E)=0.194 E(BOND)=35.074 E(ANGL)=30.469 | | E(DIHE)=8.333 E(IMPR)=8.858 E(VDW )=51.995 E(ELEC)=49.342 | | E(HARM)=0.000 E(CDIH)=3.694 E(NCS )=0.000 E(NOE )=6.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1656.552 E(kin)=7369.036 temperature=500.340 | | Etotal =-9025.588 grad(E)=35.191 E(BOND)=2309.154 E(ANGL)=2041.412 | | E(DIHE)=1509.266 E(IMPR)=233.715 E(VDW )=378.240 E(ELEC)=-15547.476 | | E(HARM)=0.000 E(CDIH)=16.577 E(NCS )=0.000 E(NOE )=33.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=427.224 E(kin)=51.688 temperature=3.509 | | Etotal =423.948 grad(E)=0.595 E(BOND)=74.876 E(ANGL)=44.119 | | E(DIHE)=52.013 E(IMPR)=17.247 E(VDW )=117.678 E(ELEC)=264.558 | | E(HARM)=0.000 E(CDIH)=4.876 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4941 SELRPN: 0 atoms have been selected out of 4941 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.02249 0.02711 -0.03549 ang. mom. [amu A/ps] :-234128.39094 177938.39630-128791.55158 kin. ener. [Kcal/mol] : 0.73810 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12661 exclusions, 4287 interactions(1-4) and 8374 GB exclusions NBONDS: found 581317 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-739.274 E(kin)=7453.702 temperature=506.088 | | Etotal =-8192.976 grad(E)=34.519 E(BOND)=2282.363 E(ANGL)=2063.930 | | E(DIHE)=2433.546 E(IMPR)=326.773 E(VDW )=293.101 E(ELEC)=-15625.618 | | E(HARM)=0.000 E(CDIH)=14.998 E(NCS )=0.000 E(NOE )=17.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-974.839 E(kin)=7420.976 temperature=503.866 | | Etotal =-8395.815 grad(E)=34.860 E(BOND)=2355.729 E(ANGL)=2035.085 | | E(DIHE)=2311.151 E(IMPR)=271.075 E(VDW )=266.886 E(ELEC)=-15687.311 | | E(HARM)=0.000 E(CDIH)=13.055 E(NCS )=0.000 E(NOE )=38.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-831.122 E(kin)=7394.171 temperature=502.046 | | Etotal =-8225.293 grad(E)=35.235 E(BOND)=2318.163 E(ANGL)=2083.114 | | E(DIHE)=2367.189 E(IMPR)=275.334 E(VDW )=291.598 E(ELEC)=-15610.273 | | E(HARM)=0.000 E(CDIH)=15.044 E(NCS )=0.000 E(NOE )=34.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.264 E(kin)=58.001 temperature=3.938 | | Etotal =108.057 grad(E)=0.532 E(BOND)=35.095 E(ANGL)=55.829 | | E(DIHE)=33.844 E(IMPR)=20.488 E(VDW )=35.624 E(ELEC)=51.120 | | E(HARM)=0.000 E(CDIH)=3.777 E(NCS )=0.000 E(NOE )=10.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582235 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1029.777 E(kin)=7393.770 temperature=502.019 | | Etotal =-8423.547 grad(E)=34.774 E(BOND)=2283.110 E(ANGL)=1982.578 | | E(DIHE)=2339.657 E(IMPR)=278.639 E(VDW )=225.668 E(ELEC)=-15585.668 | | E(HARM)=0.000 E(CDIH)=24.787 E(NCS )=0.000 E(NOE )=27.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-992.377 E(kin)=7369.776 temperature=500.390 | | Etotal =-8362.153 grad(E)=35.093 E(BOND)=2304.525 E(ANGL)=2059.155 | | E(DIHE)=2320.959 E(IMPR)=265.853 E(VDW )=255.141 E(ELEC)=-15617.377 | | E(HARM)=0.000 E(CDIH)=17.539 E(NCS )=0.000 E(NOE )=32.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.944 E(kin)=54.246 temperature=3.683 | | Etotal =59.046 grad(E)=0.487 E(BOND)=39.961 E(ANGL)=58.322 | | E(DIHE)=11.961 E(IMPR)=10.701 E(VDW )=11.753 E(ELEC)=30.095 | | E(HARM)=0.000 E(CDIH)=6.391 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-911.749 E(kin)=7381.973 temperature=501.218 | | Etotal =-8293.723 grad(E)=35.164 E(BOND)=2311.344 E(ANGL)=2071.135 | | E(DIHE)=2344.074 E(IMPR)=270.594 E(VDW )=273.369 E(ELEC)=-15613.825 | | E(HARM)=0.000 E(CDIH)=16.292 E(NCS )=0.000 E(NOE )=33.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=99.499 E(kin)=57.465 temperature=3.902 | | Etotal =110.743 grad(E)=0.515 E(BOND)=38.220 E(ANGL)=58.332 | | E(DIHE)=34.330 E(IMPR)=17.018 E(VDW )=32.185 E(ELEC)=42.096 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=8.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-981.168 E(kin)=7262.373 temperature=493.098 | | Etotal =-8243.542 grad(E)=35.568 E(BOND)=2364.431 E(ANGL)=2113.704 | | E(DIHE)=2318.953 E(IMPR)=258.533 E(VDW )=266.248 E(ELEC)=-15605.798 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=28.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-984.066 E(kin)=7356.732 temperature=499.504 | | Etotal =-8340.798 grad(E)=35.064 E(BOND)=2305.104 E(ANGL)=2044.066 | | E(DIHE)=2328.103 E(IMPR)=267.374 E(VDW )=216.774 E(ELEC)=-15545.371 | | E(HARM)=0.000 E(CDIH)=12.532 E(NCS )=0.000 E(NOE )=30.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.412 E(kin)=54.474 temperature=3.699 | | Etotal =57.985 grad(E)=0.453 E(BOND)=36.311 E(ANGL)=48.381 | | E(DIHE)=11.209 E(IMPR)=3.408 E(VDW )=22.959 E(ELEC)=19.820 | | E(HARM)=0.000 E(CDIH)=5.212 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-935.855 E(kin)=7373.560 temperature=500.647 | | Etotal =-8309.415 grad(E)=35.131 E(BOND)=2309.264 E(ANGL)=2062.112 | | E(DIHE)=2338.751 E(IMPR)=269.520 E(VDW )=254.504 E(ELEC)=-15591.007 | | E(HARM)=0.000 E(CDIH)=15.038 E(NCS )=0.000 E(NOE )=32.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.134 E(kin)=57.725 temperature=3.919 | | Etotal =98.940 grad(E)=0.498 E(BOND)=37.709 E(ANGL)=56.670 | | E(DIHE)=29.737 E(IMPR)=14.116 E(VDW )=39.725 E(ELEC)=48.514 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=7.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-948.305 E(kin)=7306.986 temperature=496.127 | | Etotal =-8255.291 grad(E)=35.223 E(BOND)=2356.011 E(ANGL)=2074.547 | | E(DIHE)=2287.473 E(IMPR)=287.205 E(VDW )=248.206 E(ELEC)=-15548.046 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=28.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1000.736 E(kin)=7360.798 temperature=499.780 | | Etotal =-8361.534 grad(E)=35.074 E(BOND)=2310.227 E(ANGL)=2032.272 | | E(DIHE)=2316.178 E(IMPR)=273.432 E(VDW )=249.729 E(ELEC)=-15586.748 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=32.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.360 E(kin)=44.307 temperature=3.008 | | Etotal =56.864 grad(E)=0.313 E(BOND)=40.549 E(ANGL)=33.403 | | E(DIHE)=10.784 E(IMPR)=9.537 E(VDW )=21.998 E(ELEC)=33.223 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-952.075 E(kin)=7370.369 temperature=500.430 | | Etotal =-8322.444 grad(E)=35.117 E(BOND)=2309.505 E(ANGL)=2054.652 | | E(DIHE)=2333.107 E(IMPR)=270.498 E(VDW )=253.310 E(ELEC)=-15589.942 | | E(HARM)=0.000 E(CDIH)=14.072 E(NCS )=0.000 E(NOE )=32.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.822 E(kin)=54.959 temperature=3.732 | | Etotal =93.057 grad(E)=0.459 E(BOND)=38.441 E(ANGL)=53.428 | | E(DIHE)=28.068 E(IMPR)=13.231 E(VDW )=36.177 E(ELEC)=45.217 | | E(HARM)=0.000 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.04824 -0.02227 -0.02902 ang. mom. [amu A/ps] : 5397.91582 28952.82012 -9066.86034 kin. ener. [Kcal/mol] : 1.08201 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1267.602 E(kin)=6855.542 temperature=465.475 | | Etotal =-8123.143 grad(E)=34.762 E(BOND)=2313.002 E(ANGL)=2134.822 | | E(DIHE)=2287.473 E(IMPR)=402.087 E(VDW )=248.206 E(ELEC)=-15548.046 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=28.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1483.025 E(kin)=7001.131 temperature=475.360 | | Etotal =-8484.156 grad(E)=34.664 E(BOND)=2254.689 E(ANGL)=2019.965 | | E(DIHE)=2330.045 E(IMPR)=314.017 E(VDW )=276.879 E(ELEC)=-15730.984 | | E(HARM)=0.000 E(CDIH)=14.909 E(NCS )=0.000 E(NOE )=36.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1360.750 E(kin)=7025.537 temperature=477.017 | | Etotal =-8386.287 grad(E)=34.773 E(BOND)=2253.754 E(ANGL)=2045.503 | | E(DIHE)=2318.153 E(IMPR)=327.981 E(VDW )=290.135 E(ELEC)=-15675.216 | | E(HARM)=0.000 E(CDIH)=15.975 E(NCS )=0.000 E(NOE )=37.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=96.078 E(kin)=63.090 temperature=4.284 | | Etotal =111.632 grad(E)=0.400 E(BOND)=45.918 E(ANGL)=46.609 | | E(DIHE)=13.241 E(IMPR)=25.691 E(VDW )=12.696 E(ELEC)=55.375 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=7.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1534.807 E(kin)=6968.533 temperature=473.146 | | Etotal =-8503.339 grad(E)=34.992 E(BOND)=2276.564 E(ANGL)=2013.790 | | E(DIHE)=2307.725 E(IMPR)=300.834 E(VDW )=191.502 E(ELEC)=-15642.208 | | E(HARM)=0.000 E(CDIH)=19.960 E(NCS )=0.000 E(NOE )=28.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1477.703 E(kin)=7003.253 temperature=475.504 | | Etotal =-8480.956 grad(E)=34.497 E(BOND)=2224.711 E(ANGL)=2027.634 | | E(DIHE)=2312.329 E(IMPR)=315.450 E(VDW )=217.765 E(ELEC)=-15623.887 | | E(HARM)=0.000 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=32.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.703 E(kin)=53.732 temperature=3.648 | | Etotal =67.123 grad(E)=0.395 E(BOND)=35.366 E(ANGL)=40.526 | | E(DIHE)=9.898 E(IMPR)=14.205 E(VDW )=62.098 E(ELEC)=86.733 | | E(HARM)=0.000 E(CDIH)=3.503 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1419.226 E(kin)=7014.395 temperature=476.260 | | Etotal =-8433.621 grad(E)=34.635 E(BOND)=2239.232 E(ANGL)=2036.569 | | E(DIHE)=2315.241 E(IMPR)=321.716 E(VDW )=253.950 E(ELEC)=-15649.551 | | E(HARM)=0.000 E(CDIH)=14.390 E(NCS )=0.000 E(NOE )=34.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.320 E(kin)=59.648 temperature=4.050 | | Etotal =103.558 grad(E)=0.421 E(BOND)=43.480 E(ANGL)=44.578 | | E(DIHE)=12.047 E(IMPR)=21.683 E(VDW )=57.602 E(ELEC)=77.157 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=6.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1672.092 E(kin)=7038.380 temperature=477.889 | | Etotal =-8710.472 grad(E)=34.210 E(BOND)=2178.445 E(ANGL)=2023.303 | | E(DIHE)=2292.501 E(IMPR)=330.226 E(VDW )=263.270 E(ELEC)=-15853.400 | | E(HARM)=0.000 E(CDIH)=17.697 E(NCS )=0.000 E(NOE )=37.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1612.576 E(kin)=7013.349 temperature=476.189 | | Etotal =-8625.926 grad(E)=34.341 E(BOND)=2213.457 E(ANGL)=2011.694 | | E(DIHE)=2301.398 E(IMPR)=307.219 E(VDW )=259.336 E(ELEC)=-15767.453 | | E(HARM)=0.000 E(CDIH)=14.773 E(NCS )=0.000 E(NOE )=33.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.800 E(kin)=45.020 temperature=3.057 | | Etotal =59.938 grad(E)=0.437 E(BOND)=39.096 E(ANGL)=32.967 | | E(DIHE)=5.970 E(IMPR)=7.544 E(VDW )=31.732 E(ELEC)=76.164 | | E(HARM)=0.000 E(CDIH)=3.241 E(NCS )=0.000 E(NOE )=3.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1483.676 E(kin)=7014.047 temperature=476.237 | | Etotal =-8497.723 grad(E)=34.537 E(BOND)=2230.641 E(ANGL)=2028.277 | | E(DIHE)=2310.627 E(IMPR)=316.883 E(VDW )=255.746 E(ELEC)=-15688.852 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=34.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.893 E(kin)=55.207 temperature=3.748 | | Etotal =128.705 grad(E)=0.448 E(BOND)=43.789 E(ANGL)=42.715 | | E(DIHE)=12.297 E(IMPR)=19.471 E(VDW )=50.538 E(ELEC)=94.823 | | E(HARM)=0.000 E(CDIH)=3.929 E(NCS )=0.000 E(NOE )=5.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580732 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1676.532 E(kin)=7021.687 temperature=476.756 | | Etotal =-8698.219 grad(E)=34.373 E(BOND)=2255.724 E(ANGL)=1957.439 | | E(DIHE)=2313.997 E(IMPR)=287.758 E(VDW )=340.871 E(ELEC)=-15890.717 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=28.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1664.279 E(kin)=6996.236 temperature=475.027 | | Etotal =-8660.516 grad(E)=34.326 E(BOND)=2214.043 E(ANGL)=2000.178 | | E(DIHE)=2307.919 E(IMPR)=297.632 E(VDW )=299.540 E(ELEC)=-15828.656 | | E(HARM)=0.000 E(CDIH)=12.064 E(NCS )=0.000 E(NOE )=36.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.998 E(kin)=30.441 temperature=2.067 | | Etotal =33.555 grad(E)=0.137 E(BOND)=38.378 E(ANGL)=33.698 | | E(DIHE)=9.371 E(IMPR)=12.244 E(VDW )=56.454 E(ELEC)=51.023 | | E(HARM)=0.000 E(CDIH)=3.731 E(NCS )=0.000 E(NOE )=4.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1528.827 E(kin)=7009.594 temperature=475.934 | | Etotal =-8538.421 grad(E)=34.484 E(BOND)=2226.491 E(ANGL)=2021.252 | | E(DIHE)=2309.950 E(IMPR)=312.070 E(VDW )=266.694 E(ELEC)=-15723.803 | | E(HARM)=0.000 E(CDIH)=13.904 E(NCS )=0.000 E(NOE )=35.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.024 E(kin)=50.764 temperature=3.447 | | Etotal =132.944 grad(E)=0.405 E(BOND)=43.104 E(ANGL)=42.431 | | E(DIHE)=11.694 E(IMPR)=19.781 E(VDW )=55.425 E(ELEC)=105.163 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=5.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.01537 0.01253 0.07786 ang. mom. [amu A/ps] : -52557.21802 131545.17807 106773.82551 kin. ener. [Kcal/mol] : 1.90581 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1921.335 E(kin)=6648.887 temperature=451.443 | | Etotal =-8570.221 grad(E)=33.971 E(BOND)=2213.448 E(ANGL)=2012.610 | | E(DIHE)=2313.997 E(IMPR)=402.862 E(VDW )=340.871 E(ELEC)=-15890.717 | | E(HARM)=0.000 E(CDIH)=8.185 E(NCS )=0.000 E(NOE )=28.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2261.226 E(kin)=6634.688 temperature=450.479 | | Etotal =-8895.914 grad(E)=33.791 E(BOND)=2153.036 E(ANGL)=1895.923 | | E(DIHE)=2277.140 E(IMPR)=312.223 E(VDW )=259.111 E(ELEC)=-15843.353 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=40.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2140.595 E(kin)=6669.658 temperature=452.854 | | Etotal =-8810.253 grad(E)=33.779 E(BOND)=2150.708 E(ANGL)=1909.484 | | E(DIHE)=2285.661 E(IMPR)=352.910 E(VDW )=283.271 E(ELEC)=-15843.482 | | E(HARM)=0.000 E(CDIH)=11.865 E(NCS )=0.000 E(NOE )=39.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.669 E(kin)=44.735 temperature=3.037 | | Etotal =86.775 grad(E)=0.240 E(BOND)=47.650 E(ANGL)=39.549 | | E(DIHE)=14.561 E(IMPR)=18.796 E(VDW )=34.248 E(ELEC)=41.340 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=5.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2353.142 E(kin)=6752.898 temperature=458.505 | | Etotal =-9106.040 grad(E)=33.298 E(BOND)=2123.920 E(ANGL)=1904.668 | | E(DIHE)=2298.814 E(IMPR)=320.168 E(VDW )=332.870 E(ELEC)=-16131.715 | | E(HARM)=0.000 E(CDIH)=20.876 E(NCS )=0.000 E(NOE )=24.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.438 E(kin)=6641.572 temperature=450.947 | | Etotal =-8950.010 grad(E)=33.503 E(BOND)=2129.892 E(ANGL)=1903.822 | | E(DIHE)=2285.330 E(IMPR)=335.362 E(VDW )=250.299 E(ELEC)=-15902.589 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.652 E(kin)=49.469 temperature=3.359 | | Etotal =55.845 grad(E)=0.332 E(BOND)=39.042 E(ANGL)=35.306 | | E(DIHE)=15.551 E(IMPR)=11.175 E(VDW )=64.642 E(ELEC)=101.195 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2224.517 E(kin)=6655.615 temperature=451.900 | | Etotal =-8880.131 grad(E)=33.641 E(BOND)=2140.300 E(ANGL)=1906.653 | | E(DIHE)=2285.496 E(IMPR)=344.136 E(VDW )=266.785 E(ELEC)=-15873.035 | | E(HARM)=0.000 E(CDIH)=12.674 E(NCS )=0.000 E(NOE )=36.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=111.762 E(kin)=49.208 temperature=3.341 | | Etotal =101.031 grad(E)=0.321 E(BOND)=44.785 E(ANGL)=37.594 | | E(DIHE)=15.065 E(IMPR)=17.778 E(VDW )=54.291 E(ELEC)=82.753 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=6.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2407.216 E(kin)=6601.236 temperature=448.208 | | Etotal =-9008.452 grad(E)=33.552 E(BOND)=2168.080 E(ANGL)=1885.289 | | E(DIHE)=2300.083 E(IMPR)=329.324 E(VDW )=420.536 E(ELEC)=-16171.121 | | E(HARM)=0.000 E(CDIH)=16.317 E(NCS )=0.000 E(NOE )=43.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2467.499 E(kin)=6631.215 temperature=450.243 | | Etotal =-9098.715 grad(E)=33.260 E(BOND)=2112.181 E(ANGL)=1871.658 | | E(DIHE)=2297.513 E(IMPR)=319.681 E(VDW )=336.264 E(ELEC)=-16082.176 | | E(HARM)=0.000 E(CDIH)=12.153 E(NCS )=0.000 E(NOE )=34.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.101 E(kin)=49.484 temperature=3.360 | | Etotal =52.957 grad(E)=0.153 E(BOND)=40.781 E(ANGL)=30.917 | | E(DIHE)=6.610 E(IMPR)=13.971 E(VDW )=57.062 E(ELEC)=42.050 | | E(HARM)=0.000 E(CDIH)=2.906 E(NCS )=0.000 E(NOE )=5.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2305.511 E(kin)=6647.482 temperature=451.348 | | Etotal =-8952.992 grad(E)=33.514 E(BOND)=2130.927 E(ANGL)=1894.988 | | E(DIHE)=2289.501 E(IMPR)=335.985 E(VDW )=289.945 E(ELEC)=-15942.749 | | E(HARM)=0.000 E(CDIH)=12.500 E(NCS )=0.000 E(NOE )=35.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.179 E(kin)=50.624 temperature=3.437 | | Etotal =135.489 grad(E)=0.330 E(BOND)=45.467 E(ANGL)=39.153 | | E(DIHE)=14.070 E(IMPR)=20.216 E(VDW )=64.212 E(ELEC)=121.962 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=6.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2561.477 E(kin)=6646.564 temperature=451.286 | | Etotal =-9208.041 grad(E)=32.939 E(BOND)=2157.327 E(ANGL)=1805.496 | | E(DIHE)=2299.945 E(IMPR)=344.917 E(VDW )=309.578 E(ELEC)=-16176.938 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=36.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.387 E(kin)=6646.802 temperature=451.302 | | Etotal =-9111.189 grad(E)=33.278 E(BOND)=2111.078 E(ANGL)=1855.017 | | E(DIHE)=2306.467 E(IMPR)=326.145 E(VDW )=326.262 E(ELEC)=-16082.469 | | E(HARM)=0.000 E(CDIH)=11.576 E(NCS )=0.000 E(NOE )=34.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.224 E(kin)=32.072 temperature=2.178 | | Etotal =53.949 grad(E)=0.174 E(BOND)=37.302 E(ANGL)=29.965 | | E(DIHE)=6.488 E(IMPR)=13.150 E(VDW )=37.151 E(ELEC)=40.549 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2345.230 E(kin)=6647.312 temperature=451.336 | | Etotal =-8992.541 grad(E)=33.455 E(BOND)=2125.965 E(ANGL)=1884.995 | | E(DIHE)=2293.743 E(IMPR)=333.525 E(VDW )=299.024 E(ELEC)=-15977.679 | | E(HARM)=0.000 E(CDIH)=12.269 E(NCS )=0.000 E(NOE )=35.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.789 E(kin)=46.683 temperature=3.170 | | Etotal =138.520 grad(E)=0.315 E(BOND)=44.409 E(ANGL)=40.912 | | E(DIHE)=14.593 E(IMPR)=19.180 E(VDW )=60.702 E(ELEC)=123.400 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=6.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.04266 -0.02884 -0.02590 ang. mom. [amu A/ps] :-241189.09980 -17055.20692 -92845.25670 kin. ener. [Kcal/mol] : 0.98092 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-2788.320 E(kin)=6267.360 temperature=425.539 | | Etotal =-9055.680 grad(E)=32.629 E(BOND)=2116.310 E(ANGL)=1860.906 | | E(DIHE)=2299.945 E(IMPR)=482.883 E(VDW )=309.578 E(ELEC)=-16176.938 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=36.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3158.727 E(kin)=6195.130 temperature=420.634 | | Etotal =-9353.857 grad(E)=32.307 E(BOND)=2139.229 E(ANGL)=1762.977 | | E(DIHE)=2291.308 E(IMPR)=362.893 E(VDW )=291.691 E(ELEC)=-16249.557 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=36.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3034.760 E(kin)=6303.715 temperature=428.007 | | Etotal =-9338.475 grad(E)=32.400 E(BOND)=2036.173 E(ANGL)=1791.422 | | E(DIHE)=2292.524 E(IMPR)=381.895 E(VDW )=286.126 E(ELEC)=-16172.914 | | E(HARM)=0.000 E(CDIH)=12.753 E(NCS )=0.000 E(NOE )=33.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.638 E(kin)=51.985 temperature=3.530 | | Etotal =108.876 grad(E)=0.218 E(BOND)=50.523 E(ANGL)=49.160 | | E(DIHE)=6.199 E(IMPR)=29.097 E(VDW )=11.318 E(ELEC)=38.802 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3281.069 E(kin)=6207.511 temperature=421.475 | | Etotal =-9488.581 grad(E)=32.215 E(BOND)=2094.995 E(ANGL)=1775.238 | | E(DIHE)=2297.089 E(IMPR)=342.958 E(VDW )=426.429 E(ELEC)=-16468.495 | | E(HARM)=0.000 E(CDIH)=13.901 E(NCS )=0.000 E(NOE )=29.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3239.271 E(kin)=6274.189 temperature=426.002 | | Etotal =-9513.460 grad(E)=32.201 E(BOND)=2035.137 E(ANGL)=1741.792 | | E(DIHE)=2288.535 E(IMPR)=332.322 E(VDW )=377.734 E(ELEC)=-16334.289 | | E(HARM)=0.000 E(CDIH)=12.285 E(NCS )=0.000 E(NOE )=33.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.272 E(kin)=40.907 temperature=2.777 | | Etotal =59.684 grad(E)=0.188 E(BOND)=41.895 E(ANGL)=32.572 | | E(DIHE)=7.101 E(IMPR)=10.556 E(VDW )=31.767 E(ELEC)=62.252 | | E(HARM)=0.000 E(CDIH)=2.967 E(NCS )=0.000 E(NOE )=2.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3137.015 E(kin)=6288.952 temperature=427.005 | | Etotal =-9425.967 grad(E)=32.300 E(BOND)=2035.655 E(ANGL)=1766.607 | | E(DIHE)=2290.530 E(IMPR)=357.109 E(VDW )=331.930 E(ELEC)=-16253.602 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=33.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.075 E(kin)=49.050 temperature=3.330 | | Etotal =123.948 grad(E)=0.226 E(BOND)=46.413 E(ANGL)=48.524 | | E(DIHE)=6.957 E(IMPR)=33.067 E(VDW )=51.640 E(ELEC)=95.922 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3324.136 E(kin)=6267.142 temperature=425.524 | | Etotal =-9591.278 grad(E)=32.219 E(BOND)=2091.236 E(ANGL)=1731.964 | | E(DIHE)=2310.546 E(IMPR)=323.941 E(VDW )=392.796 E(ELEC)=-16494.632 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=40.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3302.319 E(kin)=6266.641 temperature=425.490 | | Etotal =-9568.960 grad(E)=32.121 E(BOND)=2023.928 E(ANGL)=1765.882 | | E(DIHE)=2295.383 E(IMPR)=340.429 E(VDW )=437.694 E(ELEC)=-16476.650 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=31.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.115 E(kin)=45.362 temperature=3.080 | | Etotal =46.591 grad(E)=0.219 E(BOND)=44.536 E(ANGL)=30.393 | | E(DIHE)=10.878 E(IMPR)=9.871 E(VDW )=22.878 E(ELEC)=31.446 | | E(HARM)=0.000 E(CDIH)=3.067 E(NCS )=0.000 E(NOE )=6.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3192.117 E(kin)=6281.515 temperature=426.500 | | Etotal =-9473.632 grad(E)=32.241 E(BOND)=2031.746 E(ANGL)=1766.365 | | E(DIHE)=2292.147 E(IMPR)=351.549 E(VDW )=367.185 E(ELEC)=-16327.951 | | E(HARM)=0.000 E(CDIH)=12.519 E(NCS )=0.000 E(NOE )=32.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.438 E(kin)=48.994 temperature=3.327 | | Etotal =124.537 grad(E)=0.239 E(BOND)=46.128 E(ANGL)=43.333 | | E(DIHE)=8.772 E(IMPR)=28.692 E(VDW )=66.618 E(ELEC)=132.360 | | E(HARM)=0.000 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=4.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3281.006 E(kin)=6201.562 temperature=421.071 | | Etotal =-9482.568 grad(E)=32.601 E(BOND)=2081.298 E(ANGL)=1735.070 | | E(DIHE)=2294.838 E(IMPR)=322.780 E(VDW )=365.181 E(ELEC)=-16330.004 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=40.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3328.879 E(kin)=6253.428 temperature=424.593 | | Etotal =-9582.306 grad(E)=32.120 E(BOND)=2022.724 E(ANGL)=1727.836 | | E(DIHE)=2291.730 E(IMPR)=321.644 E(VDW )=400.196 E(ELEC)=-16393.735 | | E(HARM)=0.000 E(CDIH)=13.431 E(NCS )=0.000 E(NOE )=33.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.696 E(kin)=41.550 temperature=2.821 | | Etotal =58.817 grad(E)=0.210 E(BOND)=46.142 E(ANGL)=18.016 | | E(DIHE)=8.387 E(IMPR)=10.182 E(VDW )=15.190 E(ELEC)=45.944 | | E(HARM)=0.000 E(CDIH)=3.767 E(NCS )=0.000 E(NOE )=6.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3226.307 E(kin)=6274.493 temperature=426.023 | | Etotal =-9500.800 grad(E)=32.211 E(BOND)=2029.490 E(ANGL)=1756.733 | | E(DIHE)=2292.043 E(IMPR)=344.073 E(VDW )=375.438 E(ELEC)=-16344.397 | | E(HARM)=0.000 E(CDIH)=12.747 E(NCS )=0.000 E(NOE )=33.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.872 E(kin)=48.784 temperature=3.312 | | Etotal =121.290 grad(E)=0.238 E(BOND)=46.297 E(ANGL)=42.045 | | E(DIHE)=8.679 E(IMPR)=28.479 E(VDW )=59.921 E(ELEC)=120.327 | | E(HARM)=0.000 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00247 -0.00263 -0.02157 ang. mom. [amu A/ps] : 7667.55168-180063.97091-195551.09245 kin. ener. [Kcal/mol] : 0.14124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3355.320 E(kin)=5984.994 temperature=406.367 | | Etotal =-9340.314 grad(E)=32.341 E(BOND)=2041.984 E(ANGL)=1787.525 | | E(DIHE)=2294.838 E(IMPR)=451.892 E(VDW )=365.181 E(ELEC)=-16330.004 | | E(HARM)=0.000 E(CDIH)=7.675 E(NCS )=0.000 E(NOE )=40.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3976.625 E(kin)=5896.918 temperature=400.386 | | Etotal =-9873.543 grad(E)=31.866 E(BOND)=1997.573 E(ANGL)=1623.612 | | E(DIHE)=2276.774 E(IMPR)=355.529 E(VDW )=354.993 E(ELEC)=-16530.408 | | E(HARM)=0.000 E(CDIH)=10.026 E(NCS )=0.000 E(NOE )=38.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3708.306 E(kin)=5966.207 temperature=405.091 | | Etotal =-9674.513 grad(E)=31.710 E(BOND)=1979.957 E(ANGL)=1683.844 | | E(DIHE)=2291.943 E(IMPR)=367.452 E(VDW )=319.532 E(ELEC)=-16363.447 | | E(HARM)=0.000 E(CDIH)=12.360 E(NCS )=0.000 E(NOE )=33.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=187.132 E(kin)=50.373 temperature=3.420 | | Etotal =176.388 grad(E)=0.338 E(BOND)=41.525 E(ANGL)=55.303 | | E(DIHE)=8.127 E(IMPR)=25.308 E(VDW )=25.752 E(ELEC)=97.850 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=6.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4111.119 E(kin)=5883.797 temperature=399.496 | | Etotal =-9994.916 grad(E)=31.336 E(BOND)=1931.685 E(ANGL)=1638.590 | | E(DIHE)=2318.939 E(IMPR)=340.607 E(VDW )=408.590 E(ELEC)=-16682.216 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=34.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4059.469 E(kin)=5906.846 temperature=401.061 | | Etotal =-9966.315 grad(E)=31.258 E(BOND)=1943.885 E(ANGL)=1644.000 | | E(DIHE)=2306.260 E(IMPR)=341.545 E(VDW )=428.029 E(ELEC)=-16671.633 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=31.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.308 E(kin)=37.717 temperature=2.561 | | Etotal =40.713 grad(E)=0.189 E(BOND)=42.508 E(ANGL)=26.746 | | E(DIHE)=8.749 E(IMPR)=12.268 E(VDW )=38.262 E(ELEC)=58.471 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=7.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3883.888 E(kin)=5936.526 temperature=403.076 | | Etotal =-9820.414 grad(E)=31.484 E(BOND)=1961.921 E(ANGL)=1663.922 | | E(DIHE)=2299.101 E(IMPR)=354.499 E(VDW )=373.780 E(ELEC)=-16517.540 | | E(HARM)=0.000 E(CDIH)=11.380 E(NCS )=0.000 E(NOE )=32.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=220.834 E(kin)=53.488 temperature=3.632 | | Etotal =194.094 grad(E)=0.355 E(BOND)=45.727 E(ANGL)=47.789 | | E(DIHE)=11.070 E(IMPR)=23.734 E(VDW )=63.296 E(ELEC)=173.901 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=7.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4088.408 E(kin)=5904.960 temperature=400.932 | | Etotal =-9993.368 grad(E)=31.251 E(BOND)=1946.382 E(ANGL)=1650.112 | | E(DIHE)=2291.883 E(IMPR)=335.110 E(VDW )=360.273 E(ELEC)=-16630.843 | | E(HARM)=0.000 E(CDIH)=21.459 E(NCS )=0.000 E(NOE )=32.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4073.585 E(kin)=5888.756 temperature=399.832 | | Etotal =-9962.341 grad(E)=31.319 E(BOND)=1940.211 E(ANGL)=1597.073 | | E(DIHE)=2296.797 E(IMPR)=340.476 E(VDW )=367.520 E(ELEC)=-16552.197 | | E(HARM)=0.000 E(CDIH)=13.834 E(NCS )=0.000 E(NOE )=33.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.209 E(kin)=33.681 temperature=2.287 | | Etotal =40.346 grad(E)=0.220 E(BOND)=33.124 E(ANGL)=23.558 | | E(DIHE)=6.433 E(IMPR)=10.383 E(VDW )=20.275 E(ELEC)=64.660 | | E(HARM)=0.000 E(CDIH)=3.844 E(NCS )=0.000 E(NOE )=2.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3947.120 E(kin)=5920.603 temperature=401.995 | | Etotal =-9867.723 grad(E)=31.429 E(BOND)=1954.684 E(ANGL)=1641.639 | | E(DIHE)=2298.333 E(IMPR)=349.824 E(VDW )=371.694 E(ELEC)=-16529.092 | | E(HARM)=0.000 E(CDIH)=12.198 E(NCS )=0.000 E(NOE )=32.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.925 E(kin)=52.845 temperature=3.588 | | Etotal =173.591 grad(E)=0.326 E(BOND)=43.179 E(ANGL)=51.967 | | E(DIHE)=9.832 E(IMPR)=21.334 E(VDW )=53.072 E(ELEC)=147.721 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=6.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4195.543 E(kin)=5849.015 temperature=397.134 | | Etotal =-10044.558 grad(E)=31.041 E(BOND)=1968.445 E(ANGL)=1649.496 | | E(DIHE)=2290.383 E(IMPR)=328.528 E(VDW )=487.408 E(ELEC)=-16808.837 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=27.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4154.698 E(kin)=5902.442 temperature=400.762 | | Etotal =-10057.140 grad(E)=31.188 E(BOND)=1940.402 E(ANGL)=1623.551 | | E(DIHE)=2293.718 E(IMPR)=329.677 E(VDW )=412.905 E(ELEC)=-16701.977 | | E(HARM)=0.000 E(CDIH)=12.926 E(NCS )=0.000 E(NOE )=31.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.863 E(kin)=29.534 temperature=2.005 | | Etotal =37.320 grad(E)=0.198 E(BOND)=35.499 E(ANGL)=34.375 | | E(DIHE)=7.395 E(IMPR)=10.760 E(VDW )=32.489 E(ELEC)=78.144 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=1.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3999.015 E(kin)=5916.063 temperature=401.686 | | Etotal =-9915.077 grad(E)=31.369 E(BOND)=1951.114 E(ANGL)=1637.117 | | E(DIHE)=2297.179 E(IMPR)=344.787 E(VDW )=381.997 E(ELEC)=-16572.313 | | E(HARM)=0.000 E(CDIH)=12.380 E(NCS )=0.000 E(NOE )=32.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=197.305 E(kin)=48.727 temperature=3.308 | | Etotal =172.267 grad(E)=0.317 E(BOND)=41.852 E(ANGL)=48.808 | | E(DIHE)=9.496 E(IMPR)=21.129 E(VDW )=51.912 E(ELEC)=153.287 | | E(HARM)=0.000 E(CDIH)=3.684 E(NCS )=0.000 E(NOE )=5.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.01591 0.03358 0.01831 ang. mom. [amu A/ps] : -51042.74329 49189.14830-132136.99940 kin. ener. [Kcal/mol] : 0.50673 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4287.245 E(kin)=5610.895 temperature=380.966 | | Etotal =-9898.140 grad(E)=30.880 E(BOND)=1933.546 E(ANGL)=1699.402 | | E(DIHE)=2290.383 E(IMPR)=459.940 E(VDW )=487.408 E(ELEC)=-16808.837 | | E(HARM)=0.000 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=27.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4773.322 E(kin)=5537.388 temperature=375.975 | | Etotal =-10310.710 grad(E)=30.031 E(BOND)=1873.832 E(ANGL)=1552.344 | | E(DIHE)=2290.808 E(IMPR)=317.484 E(VDW )=330.267 E(ELEC)=-16721.048 | | E(HARM)=0.000 E(CDIH)=10.038 E(NCS )=0.000 E(NOE )=35.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4642.126 E(kin)=5580.964 temperature=378.934 | | Etotal =-10223.090 grad(E)=30.311 E(BOND)=1869.675 E(ANGL)=1567.352 | | E(DIHE)=2296.118 E(IMPR)=346.736 E(VDW )=385.867 E(ELEC)=-16732.363 | | E(HARM)=0.000 E(CDIH)=11.940 E(NCS )=0.000 E(NOE )=31.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.539 E(kin)=59.568 temperature=4.045 | | Etotal =95.485 grad(E)=0.285 E(BOND)=32.388 E(ANGL)=36.610 | | E(DIHE)=6.339 E(IMPR)=30.741 E(VDW )=44.096 E(ELEC)=43.154 | | E(HARM)=0.000 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=5.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4816.076 E(kin)=5592.993 temperature=379.751 | | Etotal =-10409.070 grad(E)=29.856 E(BOND)=1842.475 E(ANGL)=1548.534 | | E(DIHE)=2311.318 E(IMPR)=308.971 E(VDW )=561.461 E(ELEC)=-17019.006 | | E(HARM)=0.000 E(CDIH)=8.811 E(NCS )=0.000 E(NOE )=28.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4789.945 E(kin)=5529.702 temperature=375.453 | | Etotal =-10319.648 grad(E)=30.111 E(BOND)=1856.841 E(ANGL)=1533.631 | | E(DIHE)=2301.537 E(IMPR)=320.639 E(VDW )=427.849 E(ELEC)=-16803.482 | | E(HARM)=0.000 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=31.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.642 E(kin)=28.284 temperature=1.920 | | Etotal =31.792 grad(E)=0.210 E(BOND)=28.271 E(ANGL)=20.554 | | E(DIHE)=5.898 E(IMPR)=8.629 E(VDW )=62.503 E(ELEC)=91.053 | | E(HARM)=0.000 E(CDIH)=2.800 E(NCS )=0.000 E(NOE )=7.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4716.036 E(kin)=5555.333 temperature=377.194 | | Etotal =-10271.369 grad(E)=30.211 E(BOND)=1863.258 E(ANGL)=1550.492 | | E(DIHE)=2298.827 E(IMPR)=333.687 E(VDW )=406.858 E(ELEC)=-16767.922 | | E(HARM)=0.000 E(CDIH)=11.785 E(NCS )=0.000 E(NOE )=31.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.470 E(kin)=53.208 temperature=3.613 | | Etotal =85.994 grad(E)=0.269 E(BOND)=31.069 E(ANGL)=34.142 | | E(DIHE)=6.695 E(IMPR)=26.077 E(VDW )=58.018 E(ELEC)=79.630 | | E(HARM)=0.000 E(CDIH)=3.330 E(NCS )=0.000 E(NOE )=6.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4842.299 E(kin)=5521.879 temperature=374.922 | | Etotal =-10364.178 grad(E)=29.858 E(BOND)=1837.857 E(ANGL)=1520.935 | | E(DIHE)=2269.439 E(IMPR)=332.096 E(VDW )=466.105 E(ELEC)=-16832.099 | | E(HARM)=0.000 E(CDIH)=8.678 E(NCS )=0.000 E(NOE )=32.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4878.545 E(kin)=5524.472 temperature=375.098 | | Etotal =-10403.017 grad(E)=29.938 E(BOND)=1852.106 E(ANGL)=1527.319 | | E(DIHE)=2283.902 E(IMPR)=324.295 E(VDW )=503.510 E(ELEC)=-16937.571 | | E(HARM)=0.000 E(CDIH)=9.651 E(NCS )=0.000 E(NOE )=33.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.713 E(kin)=34.322 temperature=2.330 | | Etotal =37.102 grad(E)=0.143 E(BOND)=23.669 E(ANGL)=29.591 | | E(DIHE)=11.726 E(IMPR)=11.196 E(VDW )=36.377 E(ELEC)=88.503 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=4.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4770.205 E(kin)=5545.046 temperature=376.495 | | Etotal =-10315.251 grad(E)=30.120 E(BOND)=1859.541 E(ANGL)=1542.767 | | E(DIHE)=2293.852 E(IMPR)=330.557 E(VDW )=439.075 E(ELEC)=-16824.472 | | E(HARM)=0.000 E(CDIH)=11.074 E(NCS )=0.000 E(NOE )=32.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.418 E(kin)=49.917 temperature=3.389 | | Etotal =96.126 grad(E)=0.268 E(BOND)=29.290 E(ANGL)=34.472 | | E(DIHE)=11.190 E(IMPR)=22.687 E(VDW )=69.001 E(ELEC)=115.039 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=6.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4960.645 E(kin)=5555.865 temperature=377.230 | | Etotal =-10516.510 grad(E)=29.754 E(BOND)=1852.521 E(ANGL)=1465.745 | | E(DIHE)=2275.127 E(IMPR)=358.172 E(VDW )=510.001 E(ELEC)=-17032.131 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=43.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4915.671 E(kin)=5538.464 temperature=376.048 | | Etotal =-10454.136 grad(E)=29.897 E(BOND)=1842.425 E(ANGL)=1514.883 | | E(DIHE)=2270.815 E(IMPR)=338.404 E(VDW )=465.944 E(ELEC)=-16932.156 | | E(HARM)=0.000 E(CDIH)=10.915 E(NCS )=0.000 E(NOE )=34.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.159 E(kin)=31.843 temperature=2.162 | | Etotal =54.690 grad(E)=0.195 E(BOND)=23.720 E(ANGL)=20.212 | | E(DIHE)=7.164 E(IMPR)=8.258 E(VDW )=17.781 E(ELEC)=44.190 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=4.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4806.572 E(kin)=5543.401 temperature=376.383 | | Etotal =-10349.972 grad(E)=30.064 E(BOND)=1855.262 E(ANGL)=1535.796 | | E(DIHE)=2288.093 E(IMPR)=332.518 E(VDW )=445.793 E(ELEC)=-16851.393 | | E(HARM)=0.000 E(CDIH)=11.034 E(NCS )=0.000 E(NOE )=32.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.609 E(kin)=46.156 temperature=3.134 | | Etotal =106.276 grad(E)=0.270 E(BOND)=28.966 E(ANGL)=33.751 | | E(DIHE)=14.361 E(IMPR)=20.363 E(VDW )=61.524 E(ELEC)=112.196 | | E(HARM)=0.000 E(CDIH)=3.143 E(NCS )=0.000 E(NOE )=5.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.04287 -0.06571 0.02464 ang. mom. [amu A/ps] :-201096.19423 -1383.21028 68586.08348 kin. ener. [Kcal/mol] : 1.99660 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-5288.194 E(kin)=5070.414 temperature=344.269 | | Etotal =-10358.608 grad(E)=29.756 E(BOND)=1822.409 E(ANGL)=1510.490 | | E(DIHE)=2275.127 E(IMPR)=501.440 E(VDW )=510.001 E(ELEC)=-17032.131 | | E(HARM)=0.000 E(CDIH)=10.758 E(NCS )=0.000 E(NOE )=43.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5698.187 E(kin)=5157.075 temperature=350.153 | | Etotal =-10855.262 grad(E)=29.111 E(BOND)=1786.580 E(ANGL)=1416.003 | | E(DIHE)=2293.356 E(IMPR)=354.927 E(VDW )=481.646 E(ELEC)=-17228.306 | | E(HARM)=0.000 E(CDIH)=7.575 E(NCS )=0.000 E(NOE )=32.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5530.106 E(kin)=5207.102 temperature=353.550 | | Etotal =-10737.208 grad(E)=29.185 E(BOND)=1775.326 E(ANGL)=1440.388 | | E(DIHE)=2286.858 E(IMPR)=385.237 E(VDW )=477.758 E(ELEC)=-17146.487 | | E(HARM)=0.000 E(CDIH)=11.653 E(NCS )=0.000 E(NOE )=32.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.461 E(kin)=51.685 temperature=3.509 | | Etotal =141.280 grad(E)=0.252 E(BOND)=31.907 E(ANGL)=33.045 | | E(DIHE)=7.570 E(IMPR)=28.995 E(VDW )=22.091 E(ELEC)=64.086 | | E(HARM)=0.000 E(CDIH)=2.811 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5790.955 E(kin)=5217.629 temperature=354.264 | | Etotal =-11008.583 grad(E)=28.795 E(BOND)=1786.961 E(ANGL)=1437.671 | | E(DIHE)=2292.813 E(IMPR)=324.354 E(VDW )=597.374 E(ELEC)=-17494.313 | | E(HARM)=0.000 E(CDIH)=20.968 E(NCS )=0.000 E(NOE )=25.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5755.266 E(kin)=5167.091 temperature=350.833 | | Etotal =-10922.357 grad(E)=28.933 E(BOND)=1759.743 E(ANGL)=1441.355 | | E(DIHE)=2292.922 E(IMPR)=330.012 E(VDW )=538.099 E(ELEC)=-17327.423 | | E(HARM)=0.000 E(CDIH)=13.536 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.407 E(kin)=41.390 temperature=2.810 | | Etotal =44.488 grad(E)=0.240 E(BOND)=27.949 E(ANGL)=24.374 | | E(DIHE)=4.046 E(IMPR)=9.086 E(VDW )=49.067 E(ELEC)=86.872 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=2.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5642.686 E(kin)=5187.096 temperature=352.191 | | Etotal =-10829.782 grad(E)=29.059 E(BOND)=1767.535 E(ANGL)=1440.871 | | E(DIHE)=2289.890 E(IMPR)=357.624 E(VDW )=507.929 E(ELEC)=-17236.955 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=30.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.420 E(kin)=50.916 temperature=3.457 | | Etotal =139.784 grad(E)=0.276 E(BOND)=30.989 E(ANGL)=29.039 | | E(DIHE)=6.785 E(IMPR)=34.987 E(VDW )=48.560 E(ELEC)=118.370 | | E(HARM)=0.000 E(CDIH)=3.760 E(NCS )=0.000 E(NOE )=3.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5928.846 E(kin)=5120.695 temperature=347.683 | | Etotal =-11049.541 grad(E)=28.832 E(BOND)=1774.991 E(ANGL)=1413.414 | | E(DIHE)=2279.684 E(IMPR)=328.142 E(VDW )=535.974 E(ELEC)=-17433.957 | | E(HARM)=0.000 E(CDIH)=12.146 E(NCS )=0.000 E(NOE )=40.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5912.820 E(kin)=5169.427 temperature=350.992 | | Etotal =-11082.246 grad(E)=28.735 E(BOND)=1748.142 E(ANGL)=1393.688 | | E(DIHE)=2290.102 E(IMPR)=320.617 E(VDW )=539.807 E(ELEC)=-17424.746 | | E(HARM)=0.000 E(CDIH)=12.276 E(NCS )=0.000 E(NOE )=37.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.686 E(kin)=37.112 temperature=2.520 | | Etotal =32.750 grad(E)=0.201 E(BOND)=27.960 E(ANGL)=25.663 | | E(DIHE)=6.847 E(IMPR)=14.714 E(VDW )=26.091 E(ELEC)=36.803 | | E(HARM)=0.000 E(CDIH)=2.954 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5732.731 E(kin)=5181.206 temperature=351.791 | | Etotal =-10913.937 grad(E)=28.951 E(BOND)=1761.070 E(ANGL)=1425.143 | | E(DIHE)=2289.961 E(IMPR)=345.289 E(VDW )=518.555 E(ELEC)=-17299.552 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=33.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=181.732 E(kin)=47.506 temperature=3.226 | | Etotal =165.976 grad(E)=0.296 E(BOND)=31.375 E(ANGL)=35.727 | | E(DIHE)=6.806 E(IMPR)=34.534 E(VDW )=44.997 E(ELEC)=132.775 | | E(HARM)=0.000 E(CDIH)=3.515 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5943.599 E(kin)=5184.861 temperature=352.039 | | Etotal =-11128.459 grad(E)=28.410 E(BOND)=1746.793 E(ANGL)=1370.523 | | E(DIHE)=2288.686 E(IMPR)=336.320 E(VDW )=631.928 E(ELEC)=-17543.107 | | E(HARM)=0.000 E(CDIH)=10.519 E(NCS )=0.000 E(NOE )=29.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5941.600 E(kin)=5157.293 temperature=350.168 | | Etotal =-11098.893 grad(E)=28.718 E(BOND)=1747.853 E(ANGL)=1404.347 | | E(DIHE)=2295.180 E(IMPR)=315.933 E(VDW )=590.830 E(ELEC)=-17489.547 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=26.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.576 E(kin)=36.919 temperature=2.507 | | Etotal =43.848 grad(E)=0.302 E(BOND)=27.041 E(ANGL)=25.550 | | E(DIHE)=10.138 E(IMPR)=16.266 E(VDW )=25.112 E(ELEC)=50.806 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=5.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5784.948 E(kin)=5175.228 temperature=351.385 | | Etotal =-10960.176 grad(E)=28.893 E(BOND)=1757.766 E(ANGL)=1419.944 | | E(DIHE)=2291.266 E(IMPR)=337.950 E(VDW )=536.624 E(ELEC)=-17347.051 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=31.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=182.006 E(kin)=46.266 temperature=3.141 | | Etotal =165.999 grad(E)=0.314 E(BOND)=30.884 E(ANGL)=34.664 | | E(DIHE)=8.096 E(IMPR)=33.499 E(VDW )=51.533 E(ELEC)=143.651 | | E(HARM)=0.000 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.03554 -0.02837 0.00550 ang. mom. [amu A/ps] : 68008.18866 -37872.45937 136965.55030 kin. ener. [Kcal/mol] : 0.61943 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6167.286 E(kin)=4812.337 temperature=326.746 | | Etotal =-10979.623 grad(E)=28.499 E(BOND)=1717.873 E(ANGL)=1413.751 | | E(DIHE)=2288.686 E(IMPR)=470.848 E(VDW )=631.928 E(ELEC)=-17543.107 | | E(HARM)=0.000 E(CDIH)=10.519 E(NCS )=0.000 E(NOE )=29.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6658.716 E(kin)=4846.830 temperature=329.088 | | Etotal =-11505.546 grad(E)=27.641 E(BOND)=1652.129 E(ANGL)=1324.833 | | E(DIHE)=2291.666 E(IMPR)=311.780 E(VDW )=677.607 E(ELEC)=-17796.195 | | E(HARM)=0.000 E(CDIH)=8.597 E(NCS )=0.000 E(NOE )=24.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6457.251 E(kin)=4847.574 temperature=329.139 | | Etotal =-11304.825 grad(E)=28.163 E(BOND)=1713.016 E(ANGL)=1337.789 | | E(DIHE)=2291.559 E(IMPR)=344.601 E(VDW )=611.602 E(ELEC)=-17637.121 | | E(HARM)=0.000 E(CDIH)=10.268 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.103 E(kin)=40.712 temperature=2.764 | | Etotal =139.496 grad(E)=0.264 E(BOND)=33.381 E(ANGL)=33.306 | | E(DIHE)=7.925 E(IMPR)=31.771 E(VDW )=26.970 E(ELEC)=81.429 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=2.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6769.265 E(kin)=4784.097 temperature=324.829 | | Etotal =-11553.362 grad(E)=27.487 E(BOND)=1676.519 E(ANGL)=1307.304 | | E(DIHE)=2305.535 E(IMPR)=275.881 E(VDW )=659.696 E(ELEC)=-17816.165 | | E(HARM)=0.000 E(CDIH)=10.036 E(NCS )=0.000 E(NOE )=27.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6732.344 E(kin)=4798.595 temperature=325.813 | | Etotal =-11530.939 grad(E)=27.852 E(BOND)=1691.408 E(ANGL)=1291.892 | | E(DIHE)=2292.308 E(IMPR)=299.901 E(VDW )=689.564 E(ELEC)=-17838.930 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=33.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.211 E(kin)=37.018 temperature=2.513 | | Etotal =46.631 grad(E)=0.173 E(BOND)=21.607 E(ANGL)=19.620 | | E(DIHE)=10.042 E(IMPR)=14.200 E(VDW )=19.349 E(ELEC)=25.335 | | E(HARM)=0.000 E(CDIH)=2.239 E(NCS )=0.000 E(NOE )=2.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6594.798 E(kin)=4823.085 temperature=327.476 | | Etotal =-11417.882 grad(E)=28.007 E(BOND)=1702.212 E(ANGL)=1314.841 | | E(DIHE)=2291.934 E(IMPR)=322.251 E(VDW )=650.583 E(ELEC)=-17738.025 | | E(HARM)=0.000 E(CDIH)=9.921 E(NCS )=0.000 E(NOE )=28.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.090 E(kin)=45.974 temperature=3.122 | | Etotal =153.619 grad(E)=0.272 E(BOND)=30.121 E(ANGL)=35.689 | | E(DIHE)=9.053 E(IMPR)=33.242 E(VDW )=45.502 E(ELEC)=117.550 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=5.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6800.732 E(kin)=4778.681 temperature=324.461 | | Etotal =-11579.413 grad(E)=27.943 E(BOND)=1718.728 E(ANGL)=1278.116 | | E(DIHE)=2291.382 E(IMPR)=312.273 E(VDW )=607.347 E(ELEC)=-17831.936 | | E(HARM)=0.000 E(CDIH)=10.687 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6733.865 E(kin)=4791.667 temperature=325.343 | | Etotal =-11525.532 grad(E)=27.826 E(BOND)=1682.883 E(ANGL)=1288.789 | | E(DIHE)=2293.627 E(IMPR)=303.439 E(VDW )=601.189 E(ELEC)=-17734.586 | | E(HARM)=0.000 E(CDIH)=9.250 E(NCS )=0.000 E(NOE )=29.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.685 E(kin)=33.707 temperature=2.289 | | Etotal =44.169 grad(E)=0.203 E(BOND)=29.936 E(ANGL)=25.592 | | E(DIHE)=4.959 E(IMPR)=10.098 E(VDW )=18.832 E(ELEC)=45.736 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=2.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6641.153 E(kin)=4812.612 temperature=326.765 | | Etotal =-11453.765 grad(E)=27.947 E(BOND)=1695.769 E(ANGL)=1306.157 | | E(DIHE)=2292.498 E(IMPR)=315.980 E(VDW )=634.118 E(ELEC)=-17736.879 | | E(HARM)=0.000 E(CDIH)=9.697 E(NCS )=0.000 E(NOE )=28.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.042 E(kin)=44.801 temperature=3.042 | | Etotal =137.688 grad(E)=0.265 E(BOND)=31.410 E(ANGL)=34.904 | | E(DIHE)=7.967 E(IMPR)=29.143 E(VDW )=45.174 E(ELEC)=99.558 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6854.164 E(kin)=4813.017 temperature=326.792 | | Etotal =-11667.181 grad(E)=27.677 E(BOND)=1703.679 E(ANGL)=1292.034 | | E(DIHE)=2273.693 E(IMPR)=325.051 E(VDW )=634.373 E(ELEC)=-17927.015 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=18.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6808.467 E(kin)=4793.559 temperature=325.471 | | Etotal =-11602.026 grad(E)=27.703 E(BOND)=1684.303 E(ANGL)=1278.160 | | E(DIHE)=2291.066 E(IMPR)=313.225 E(VDW )=624.905 E(ELEC)=-17832.911 | | E(HARM)=0.000 E(CDIH)=11.975 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.684 E(kin)=28.758 temperature=1.953 | | Etotal =36.152 grad(E)=0.168 E(BOND)=31.271 E(ANGL)=20.526 | | E(DIHE)=9.221 E(IMPR)=10.369 E(VDW )=11.597 E(ELEC)=36.486 | | E(HARM)=0.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=5.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6682.982 E(kin)=4807.849 temperature=326.441 | | Etotal =-11490.831 grad(E)=27.886 E(BOND)=1692.902 E(ANGL)=1299.158 | | E(DIHE)=2292.140 E(IMPR)=315.291 E(VDW )=631.815 E(ELEC)=-17760.887 | | E(HARM)=0.000 E(CDIH)=10.267 E(NCS )=0.000 E(NOE )=28.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.643 E(kin)=42.192 temperature=2.865 | | Etotal =136.626 grad(E)=0.266 E(BOND)=31.766 E(ANGL)=34.147 | | E(DIHE)=8.321 E(IMPR)=25.793 E(VDW )=39.750 E(ELEC)=97.447 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=5.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.01571 -0.03148 -0.01034 ang. mom. [amu A/ps] : 76030.44512 7106.38628-107369.94473 kin. ener. [Kcal/mol] : 0.39699 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7093.622 E(kin)=4432.165 temperature=300.933 | | Etotal =-11525.787 grad(E)=27.920 E(BOND)=1678.161 E(ANGL)=1332.156 | | E(DIHE)=2273.693 E(IMPR)=451.840 E(VDW )=634.373 E(ELEC)=-17927.015 | | E(HARM)=0.000 E(CDIH)=12.485 E(NCS )=0.000 E(NOE )=18.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7529.298 E(kin)=4439.528 temperature=301.433 | | Etotal =-11968.826 grad(E)=27.288 E(BOND)=1626.150 E(ANGL)=1263.639 | | E(DIHE)=2281.802 E(IMPR)=287.099 E(VDW )=689.014 E(ELEC)=-18157.753 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=32.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7322.702 E(kin)=4472.411 temperature=303.666 | | Etotal =-11795.113 grad(E)=27.447 E(BOND)=1652.381 E(ANGL)=1266.377 | | E(DIHE)=2291.071 E(IMPR)=320.689 E(VDW )=651.706 E(ELEC)=-18015.435 | | E(HARM)=0.000 E(CDIH)=12.277 E(NCS )=0.000 E(NOE )=25.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.543 E(kin)=28.688 temperature=1.948 | | Etotal =130.269 grad(E)=0.249 E(BOND)=26.307 E(ANGL)=37.047 | | E(DIHE)=7.210 E(IMPR)=33.144 E(VDW )=25.406 E(ELEC)=91.237 | | E(HARM)=0.000 E(CDIH)=3.202 E(NCS )=0.000 E(NOE )=3.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7652.166 E(kin)=4438.244 temperature=301.346 | | Etotal =-12090.409 grad(E)=27.059 E(BOND)=1600.938 E(ANGL)=1322.661 | | E(DIHE)=2280.859 E(IMPR)=280.822 E(VDW )=652.414 E(ELEC)=-18268.644 | | E(HARM)=0.000 E(CDIH)=4.987 E(NCS )=0.000 E(NOE )=35.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7600.957 E(kin)=4433.417 temperature=301.018 | | Etotal =-12034.373 grad(E)=26.934 E(BOND)=1616.001 E(ANGL)=1244.121 | | E(DIHE)=2288.240 E(IMPR)=294.630 E(VDW )=648.619 E(ELEC)=-18165.303 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=30.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.056 E(kin)=29.007 temperature=1.970 | | Etotal =42.252 grad(E)=0.199 E(BOND)=26.042 E(ANGL)=28.495 | | E(DIHE)=6.181 E(IMPR)=12.719 E(VDW )=18.027 E(ELEC)=50.392 | | E(HARM)=0.000 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=4.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7461.829 E(kin)=4452.914 temperature=302.342 | | Etotal =-11914.743 grad(E)=27.191 E(BOND)=1634.191 E(ANGL)=1255.249 | | E(DIHE)=2289.655 E(IMPR)=307.659 E(VDW )=650.162 E(ELEC)=-18090.369 | | E(HARM)=0.000 E(CDIH)=10.620 E(NCS )=0.000 E(NOE )=28.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.964 E(kin)=34.819 temperature=2.364 | | Etotal =153.912 grad(E)=0.341 E(BOND)=31.875 E(ANGL)=34.872 | | E(DIHE)=6.863 E(IMPR)=28.283 E(VDW )=22.082 E(ELEC)=105.104 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=4.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607710 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7741.264 E(kin)=4428.467 temperature=300.682 | | Etotal =-12169.731 grad(E)=26.858 E(BOND)=1568.364 E(ANGL)=1253.093 | | E(DIHE)=2284.891 E(IMPR)=296.040 E(VDW )=763.511 E(ELEC)=-18370.332 | | E(HARM)=0.000 E(CDIH)=12.566 E(NCS )=0.000 E(NOE )=22.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7739.501 E(kin)=4429.209 temperature=300.733 | | Etotal =-12168.710 grad(E)=26.679 E(BOND)=1600.358 E(ANGL)=1221.938 | | E(DIHE)=2284.114 E(IMPR)=288.804 E(VDW )=729.554 E(ELEC)=-18336.192 | | E(HARM)=0.000 E(CDIH)=7.990 E(NCS )=0.000 E(NOE )=34.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.460 E(kin)=31.816 temperature=2.160 | | Etotal =28.514 grad(E)=0.232 E(BOND)=30.635 E(ANGL)=29.069 | | E(DIHE)=6.668 E(IMPR)=14.972 E(VDW )=45.064 E(ELEC)=43.769 | | E(HARM)=0.000 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=4.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7554.387 E(kin)=4445.012 temperature=301.806 | | Etotal =-11999.399 grad(E)=27.020 E(BOND)=1622.914 E(ANGL)=1244.145 | | E(DIHE)=2287.808 E(IMPR)=301.374 E(VDW )=676.626 E(ELEC)=-18172.310 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=30.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.425 E(kin)=35.644 temperature=2.420 | | Etotal =174.347 grad(E)=0.392 E(BOND)=35.278 E(ANGL)=36.592 | | E(DIHE)=7.283 E(IMPR)=26.211 E(VDW )=49.017 E(ELEC)=146.396 | | E(HARM)=0.000 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=5.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7710.500 E(kin)=4401.663 temperature=298.862 | | Etotal =-12112.162 grad(E)=26.992 E(BOND)=1610.211 E(ANGL)=1218.670 | | E(DIHE)=2275.058 E(IMPR)=288.779 E(VDW )=697.118 E(ELEC)=-18246.011 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=30.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7782.426 E(kin)=4414.617 temperature=299.742 | | Etotal =-12197.043 grad(E)=26.622 E(BOND)=1593.717 E(ANGL)=1214.624 | | E(DIHE)=2278.085 E(IMPR)=295.340 E(VDW )=738.139 E(ELEC)=-18351.445 | | E(HARM)=0.000 E(CDIH)=8.721 E(NCS )=0.000 E(NOE )=25.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.620 E(kin)=37.217 temperature=2.527 | | Etotal =53.900 grad(E)=0.329 E(BOND)=25.941 E(ANGL)=32.978 | | E(DIHE)=6.528 E(IMPR)=12.475 E(VDW )=17.782 E(ELEC)=45.754 | | E(HARM)=0.000 E(CDIH)=2.757 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7611.396 E(kin)=4437.413 temperature=301.290 | | Etotal =-12048.810 grad(E)=26.920 E(BOND)=1615.614 E(ANGL)=1236.765 | | E(DIHE)=2285.377 E(IMPR)=299.866 E(VDW )=692.004 E(ELEC)=-18217.094 | | E(HARM)=0.000 E(CDIH)=9.487 E(NCS )=0.000 E(NOE )=29.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=193.779 E(kin)=38.372 temperature=2.605 | | Etotal =175.636 grad(E)=0.415 E(BOND)=35.517 E(ANGL)=37.941 | | E(DIHE)=8.256 E(IMPR)=23.685 E(VDW )=50.897 E(ELEC)=150.379 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=5.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.07023 0.03185 -0.00406 ang. mom. [amu A/ps] :-183913.81528 -38384.54737 104517.26040 kin. ener. [Kcal/mol] : 1.76046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-7922.138 E(kin)=4091.275 temperature=277.788 | | Etotal =-12013.413 grad(E)=27.244 E(BOND)=1584.068 E(ANGL)=1257.241 | | E(DIHE)=2275.058 E(IMPR)=375.100 E(VDW )=697.118 E(ELEC)=-18246.011 | | E(HARM)=0.000 E(CDIH)=13.718 E(NCS )=0.000 E(NOE )=30.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8475.325 E(kin)=4014.483 temperature=272.574 | | Etotal =-12489.808 grad(E)=26.264 E(BOND)=1507.054 E(ANGL)=1186.063 | | E(DIHE)=2285.775 E(IMPR)=270.763 E(VDW )=764.752 E(ELEC)=-18537.404 | | E(HARM)=0.000 E(CDIH)=11.827 E(NCS )=0.000 E(NOE )=21.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8288.230 E(kin)=4116.241 temperature=279.483 | | Etotal =-12404.471 grad(E)=26.430 E(BOND)=1533.355 E(ANGL)=1186.060 | | E(DIHE)=2282.382 E(IMPR)=283.577 E(VDW )=691.972 E(ELEC)=-18413.224 | | E(HARM)=0.000 E(CDIH)=8.205 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=175.920 E(kin)=46.650 temperature=3.167 | | Etotal =140.265 grad(E)=0.305 E(BOND)=34.939 E(ANGL)=32.293 | | E(DIHE)=5.292 E(IMPR)=23.015 E(VDW )=27.207 E(ELEC)=85.472 | | E(HARM)=0.000 E(CDIH)=2.494 E(NCS )=0.000 E(NOE )=5.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8596.691 E(kin)=4072.372 temperature=276.504 | | Etotal =-12669.063 grad(E)=25.733 E(BOND)=1530.514 E(ANGL)=1160.189 | | E(DIHE)=2279.692 E(IMPR)=242.257 E(VDW )=823.936 E(ELEC)=-18750.722 | | E(HARM)=0.000 E(CDIH)=7.791 E(NCS )=0.000 E(NOE )=37.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8534.113 E(kin)=4065.845 temperature=276.061 | | Etotal =-12599.958 grad(E)=26.078 E(BOND)=1521.281 E(ANGL)=1165.525 | | E(DIHE)=2273.994 E(IMPR)=258.287 E(VDW )=803.338 E(ELEC)=-18662.523 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=32.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.234 E(kin)=27.914 temperature=1.895 | | Etotal =49.252 grad(E)=0.179 E(BOND)=31.380 E(ANGL)=21.788 | | E(DIHE)=7.087 E(IMPR)=12.588 E(VDW )=27.761 E(ELEC)=60.255 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8411.172 E(kin)=4091.043 temperature=277.772 | | Etotal =-12502.215 grad(E)=26.254 E(BOND)=1527.318 E(ANGL)=1175.792 | | E(DIHE)=2278.188 E(IMPR)=270.932 E(VDW )=747.655 E(ELEC)=-18537.873 | | E(HARM)=0.000 E(CDIH)=7.799 E(NCS )=0.000 E(NOE )=27.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.547 E(kin)=45.964 temperature=3.121 | | Etotal =143.540 grad(E)=0.306 E(BOND)=33.752 E(ANGL)=29.397 | | E(DIHE)=7.530 E(IMPR)=22.449 E(VDW )=62.097 E(ELEC)=144.933 | | E(HARM)=0.000 E(CDIH)=2.566 E(NCS )=0.000 E(NOE )=7.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8654.742 E(kin)=4044.699 temperature=274.625 | | Etotal =-12699.442 grad(E)=25.941 E(BOND)=1528.717 E(ANGL)=1129.047 | | E(DIHE)=2287.003 E(IMPR)=276.401 E(VDW )=811.963 E(ELEC)=-18773.474 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=32.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8650.406 E(kin)=4057.355 temperature=275.485 | | Etotal =-12707.761 grad(E)=25.900 E(BOND)=1510.572 E(ANGL)=1123.266 | | E(DIHE)=2283.971 E(IMPR)=253.470 E(VDW )=814.976 E(ELEC)=-18732.014 | | E(HARM)=0.000 E(CDIH)=8.428 E(NCS )=0.000 E(NOE )=29.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.761 E(kin)=21.377 temperature=1.451 | | Etotal =23.147 grad(E)=0.135 E(BOND)=26.256 E(ANGL)=22.141 | | E(DIHE)=5.763 E(IMPR)=12.135 E(VDW )=16.290 E(ELEC)=30.921 | | E(HARM)=0.000 E(CDIH)=2.091 E(NCS )=0.000 E(NOE )=3.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8490.917 E(kin)=4079.814 temperature=277.009 | | Etotal =-12570.730 grad(E)=26.136 E(BOND)=1521.736 E(ANGL)=1158.283 | | E(DIHE)=2280.116 E(IMPR)=265.111 E(VDW )=770.095 E(ELEC)=-18602.587 | | E(HARM)=0.000 E(CDIH)=8.009 E(NCS )=0.000 E(NOE )=28.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.137 E(kin)=42.579 temperature=2.891 | | Etotal =152.654 grad(E)=0.310 E(BOND)=32.428 E(ANGL)=36.778 | | E(DIHE)=7.504 E(IMPR)=21.280 E(VDW )=60.550 E(ELEC)=150.659 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=6.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8756.660 E(kin)=4102.379 temperature=278.542 | | Etotal =-12859.039 grad(E)=25.534 E(BOND)=1524.150 E(ANGL)=1131.156 | | E(DIHE)=2267.439 E(IMPR)=244.829 E(VDW )=839.750 E(ELEC)=-18904.843 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=30.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8659.569 E(kin)=4063.945 temperature=275.932 | | Etotal =-12723.514 grad(E)=25.858 E(BOND)=1505.974 E(ANGL)=1138.845 | | E(DIHE)=2286.782 E(IMPR)=256.550 E(VDW )=827.759 E(ELEC)=-18776.257 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=28.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.346 E(kin)=29.745 temperature=2.020 | | Etotal =56.125 grad(E)=0.183 E(BOND)=19.458 E(ANGL)=21.205 | | E(DIHE)=10.389 E(IMPR)=13.498 E(VDW )=13.750 E(ELEC)=52.701 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=3.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8533.080 E(kin)=4075.846 temperature=276.740 | | Etotal =-12608.926 grad(E)=26.067 E(BOND)=1517.795 E(ANGL)=1153.424 | | E(DIHE)=2281.783 E(IMPR)=262.971 E(VDW )=784.511 E(ELEC)=-18646.004 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=28.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.185 E(kin)=40.350 temperature=2.740 | | Etotal =150.472 grad(E)=0.308 E(BOND)=30.494 E(ANGL)=34.609 | | E(DIHE)=8.806 E(IMPR)=19.973 E(VDW )=58.484 E(ELEC)=152.883 | | E(HARM)=0.000 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=5.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.00635 0.00648 0.00484 ang. mom. [amu A/ps] :-271543.52095 -34063.17553-252893.04451 kin. ener. [Kcal/mol] : 0.03125 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9097.373 E(kin)=3670.104 temperature=249.191 | | Etotal =-12767.477 grad(E)=26.036 E(BOND)=1500.976 E(ANGL)=1168.924 | | E(DIHE)=2267.439 E(IMPR)=321.796 E(VDW )=839.750 E(ELEC)=-18904.843 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=30.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9415.816 E(kin)=3692.959 temperature=250.743 | | Etotal =-13108.775 grad(E)=25.220 E(BOND)=1476.875 E(ANGL)=1059.401 | | E(DIHE)=2283.086 E(IMPR)=259.070 E(VDW )=780.766 E(ELEC)=-19000.183 | | E(HARM)=0.000 E(CDIH)=6.951 E(NCS )=0.000 E(NOE )=25.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9296.058 E(kin)=3721.458 temperature=252.678 | | Etotal =-13017.516 grad(E)=25.463 E(BOND)=1461.558 E(ANGL)=1076.720 | | E(DIHE)=2281.925 E(IMPR)=253.445 E(VDW )=818.074 E(ELEC)=-18947.230 | | E(HARM)=0.000 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=28.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.717 E(kin)=36.037 temperature=2.447 | | Etotal =81.377 grad(E)=0.250 E(BOND)=26.128 E(ANGL)=27.668 | | E(DIHE)=4.926 E(IMPR)=14.590 E(VDW )=19.919 E(ELEC)=31.451 | | E(HARM)=0.000 E(CDIH)=2.416 E(NCS )=0.000 E(NOE )=2.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620644 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9529.609 E(kin)=3679.746 temperature=249.846 | | Etotal =-13209.355 grad(E)=25.145 E(BOND)=1471.083 E(ANGL)=1042.660 | | E(DIHE)=2268.876 E(IMPR)=239.410 E(VDW )=869.141 E(ELEC)=-19139.301 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=30.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9458.879 E(kin)=3695.515 temperature=250.916 | | Etotal =-13154.394 grad(E)=25.124 E(BOND)=1449.075 E(ANGL)=1045.900 | | E(DIHE)=2276.391 E(IMPR)=246.608 E(VDW )=839.503 E(ELEC)=-19044.377 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=24.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.633 E(kin)=21.766 temperature=1.478 | | Etotal =45.952 grad(E)=0.171 E(BOND)=27.519 E(ANGL)=14.105 | | E(DIHE)=3.808 E(IMPR)=8.918 E(VDW )=21.423 E(ELEC)=55.067 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=3.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9377.469 E(kin)=3708.487 temperature=251.797 | | Etotal =-13085.955 grad(E)=25.293 E(BOND)=1455.317 E(ANGL)=1061.310 | | E(DIHE)=2279.158 E(IMPR)=250.027 E(VDW )=828.788 E(ELEC)=-18995.803 | | E(HARM)=0.000 E(CDIH)=8.472 E(NCS )=0.000 E(NOE )=26.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.556 E(kin)=32.473 temperature=2.205 | | Etotal =95.136 grad(E)=0.273 E(BOND)=27.549 E(ANGL)=26.827 | | E(DIHE)=5.200 E(IMPR)=12.565 E(VDW )=23.295 E(ELEC)=66.108 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=3.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9572.216 E(kin)=3703.728 temperature=251.474 | | Etotal =-13275.944 grad(E)=25.045 E(BOND)=1438.159 E(ANGL)=1042.103 | | E(DIHE)=2269.742 E(IMPR)=236.542 E(VDW )=940.874 E(ELEC)=-19233.350 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=21.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9578.758 E(kin)=3687.812 temperature=250.394 | | Etotal =-13266.570 grad(E)=24.929 E(BOND)=1436.704 E(ANGL)=1034.314 | | E(DIHE)=2272.513 E(IMPR)=248.347 E(VDW )=887.674 E(ELEC)=-19184.340 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=27.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.321 E(kin)=23.922 temperature=1.624 | | Etotal =23.686 grad(E)=0.146 E(BOND)=25.388 E(ANGL)=16.460 | | E(DIHE)=3.762 E(IMPR)=10.262 E(VDW )=41.119 E(ELEC)=36.259 | | E(HARM)=0.000 E(CDIH)=2.103 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9444.565 E(kin)=3701.595 temperature=251.329 | | Etotal =-13146.160 grad(E)=25.172 E(BOND)=1449.112 E(ANGL)=1052.311 | | E(DIHE)=2276.943 E(IMPR)=249.467 E(VDW )=848.417 E(ELEC)=-19058.649 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=27.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.375 E(kin)=31.444 temperature=2.135 | | Etotal =116.061 grad(E)=0.294 E(BOND)=28.245 E(ANGL)=27.057 | | E(DIHE)=5.706 E(IMPR)=11.873 E(VDW )=41.182 E(ELEC)=106.070 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=3.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9658.836 E(kin)=3671.435 temperature=249.282 | | Etotal =-13330.271 grad(E)=24.849 E(BOND)=1446.256 E(ANGL)=1015.584 | | E(DIHE)=2266.457 E(IMPR)=238.109 E(VDW )=974.034 E(ELEC)=-19307.315 | | E(HARM)=0.000 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=28.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9654.831 E(kin)=3692.000 temperature=250.678 | | Etotal =-13346.831 grad(E)=24.818 E(BOND)=1434.763 E(ANGL)=1035.027 | | E(DIHE)=2274.989 E(IMPR)=235.802 E(VDW )=936.646 E(ELEC)=-19296.866 | | E(HARM)=0.000 E(CDIH)=8.383 E(NCS )=0.000 E(NOE )=24.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.394 E(kin)=21.896 temperature=1.487 | | Etotal =25.391 grad(E)=0.125 E(BOND)=26.125 E(ANGL)=18.320 | | E(DIHE)=4.932 E(IMPR)=5.921 E(VDW )=20.350 E(ELEC)=46.779 | | E(HARM)=0.000 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9497.132 E(kin)=3699.196 temperature=251.166 | | Etotal =-13196.328 grad(E)=25.083 E(BOND)=1445.525 E(ANGL)=1047.990 | | E(DIHE)=2276.455 E(IMPR)=246.051 E(VDW )=870.474 E(ELEC)=-19118.203 | | E(HARM)=0.000 E(CDIH)=8.969 E(NCS )=0.000 E(NOE )=26.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=145.946 E(kin)=29.642 temperature=2.013 | | Etotal =133.470 grad(E)=0.303 E(BOND)=28.418 E(ANGL)=26.248 | | E(DIHE)=5.587 E(IMPR)=12.227 E(VDW )=53.245 E(ELEC)=140.090 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=4.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00973 -0.01574 0.00293 ang. mom. [amu A/ps] : 8376.18027 -49041.63460 92523.14651 kin. ener. [Kcal/mol] : 0.10362 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9931.907 E(kin)=3313.788 temperature=224.998 | | Etotal =-13245.694 grad(E)=25.536 E(BOND)=1424.386 E(ANGL)=1050.951 | | E(DIHE)=2266.457 E(IMPR)=309.189 E(VDW )=974.034 E(ELEC)=-19307.315 | | E(HARM)=0.000 E(CDIH)=7.979 E(NCS )=0.000 E(NOE )=28.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10359.296 E(kin)=3346.734 temperature=227.235 | | Etotal =-13706.030 grad(E)=24.561 E(BOND)=1367.305 E(ANGL)=948.075 | | E(DIHE)=2258.441 E(IMPR)=229.506 E(VDW )=956.410 E(ELEC)=-19495.695 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=26.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10178.552 E(kin)=3366.955 temperature=228.608 | | Etotal =-13545.508 grad(E)=24.664 E(BOND)=1381.532 E(ANGL)=969.037 | | E(DIHE)=2266.195 E(IMPR)=244.449 E(VDW )=949.557 E(ELEC)=-19391.158 | | E(HARM)=0.000 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=27.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.893 E(kin)=26.149 temperature=1.775 | | Etotal =109.475 grad(E)=0.288 E(BOND)=24.739 E(ANGL)=26.245 | | E(DIHE)=5.114 E(IMPR)=15.896 E(VDW )=9.424 E(ELEC)=59.377 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=2.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10442.265 E(kin)=3326.105 temperature=225.834 | | Etotal =-13768.371 grad(E)=24.133 E(BOND)=1389.824 E(ANGL)=906.799 | | E(DIHE)=2262.257 E(IMPR)=232.407 E(VDW )=960.372 E(ELEC)=-19552.755 | | E(HARM)=0.000 E(CDIH)=6.587 E(NCS )=0.000 E(NOE )=26.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10420.537 E(kin)=3322.829 temperature=225.612 | | Etotal =-13743.366 grad(E)=24.196 E(BOND)=1350.976 E(ANGL)=938.055 | | E(DIHE)=2266.917 E(IMPR)=247.473 E(VDW )=953.739 E(ELEC)=-19535.211 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=26.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.904 E(kin)=18.549 temperature=1.259 | | Etotal =18.719 grad(E)=0.133 E(BOND)=19.342 E(ANGL)=17.963 | | E(DIHE)=6.769 E(IMPR)=10.985 E(VDW )=21.174 E(ELEC)=23.543 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=1.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10299.545 E(kin)=3344.892 temperature=227.110 | | Etotal =-13644.437 grad(E)=24.430 E(BOND)=1366.254 E(ANGL)=953.546 | | E(DIHE)=2266.556 E(IMPR)=245.961 E(VDW )=951.648 E(ELEC)=-19463.185 | | E(HARM)=0.000 E(CDIH)=7.591 E(NCS )=0.000 E(NOE )=27.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.092 E(kin)=31.634 temperature=2.148 | | Etotal =126.311 grad(E)=0.324 E(BOND)=26.953 E(ANGL)=27.308 | | E(DIHE)=6.010 E(IMPR)=13.746 E(VDW )=16.521 E(ELEC)=85.016 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=2.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627527 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10478.429 E(kin)=3338.896 temperature=226.703 | | Etotal =-13817.325 grad(E)=23.893 E(BOND)=1355.479 E(ANGL)=929.864 | | E(DIHE)=2261.905 E(IMPR)=223.576 E(VDW )=970.063 E(ELEC)=-19590.155 | | E(HARM)=0.000 E(CDIH)=5.698 E(NCS )=0.000 E(NOE )=26.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10455.492 E(kin)=3318.287 temperature=225.304 | | Etotal =-13773.779 grad(E)=24.116 E(BOND)=1358.799 E(ANGL)=940.981 | | E(DIHE)=2255.051 E(IMPR)=230.252 E(VDW )=994.453 E(ELEC)=-19587.686 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=25.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.909 E(kin)=14.920 temperature=1.013 | | Etotal =23.781 grad(E)=0.142 E(BOND)=18.992 E(ANGL)=19.685 | | E(DIHE)=6.810 E(IMPR)=8.559 E(VDW )=15.651 E(ELEC)=20.476 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=2.051 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10351.527 E(kin)=3336.024 temperature=226.508 | | Etotal =-13687.551 grad(E)=24.325 E(BOND)=1363.769 E(ANGL)=949.358 | | E(DIHE)=2262.721 E(IMPR)=240.725 E(VDW )=965.916 E(ELEC)=-19504.685 | | E(HARM)=0.000 E(CDIH)=7.988 E(NCS )=0.000 E(NOE )=26.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.584 E(kin)=29.977 temperature=2.035 | | Etotal =120.592 grad(E)=0.314 E(BOND)=24.838 E(ANGL)=25.717 | | E(DIHE)=8.304 E(IMPR)=14.326 E(VDW )=25.900 E(ELEC)=91.667 | | E(HARM)=0.000 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=2.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10448.252 E(kin)=3356.697 temperature=227.912 | | Etotal =-13804.949 grad(E)=23.791 E(BOND)=1358.765 E(ANGL)=922.562 | | E(DIHE)=2265.407 E(IMPR)=224.941 E(VDW )=1007.042 E(ELEC)=-19615.721 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=25.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10468.906 E(kin)=3310.729 temperature=224.790 | | Etotal =-13779.635 grad(E)=24.046 E(BOND)=1351.183 E(ANGL)=936.027 | | E(DIHE)=2263.458 E(IMPR)=229.413 E(VDW )=1020.748 E(ELEC)=-19613.305 | | E(HARM)=0.000 E(CDIH)=8.129 E(NCS )=0.000 E(NOE )=24.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.934 E(kin)=24.060 temperature=1.634 | | Etotal =33.621 grad(E)=0.173 E(BOND)=20.532 E(ANGL)=18.557 | | E(DIHE)=3.976 E(IMPR)=9.012 E(VDW )=37.528 E(ELEC)=30.336 | | E(HARM)=0.000 E(CDIH)=2.150 E(NCS )=0.000 E(NOE )=2.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10380.872 E(kin)=3329.700 temperature=226.079 | | Etotal =-13710.572 grad(E)=24.256 E(BOND)=1360.623 E(ANGL)=946.025 | | E(DIHE)=2262.905 E(IMPR)=237.897 E(VDW )=979.624 E(ELEC)=-19531.840 | | E(HARM)=0.000 E(CDIH)=8.023 E(NCS )=0.000 E(NOE )=26.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.161 E(kin)=30.638 temperature=2.080 | | Etotal =113.046 grad(E)=0.310 E(BOND)=24.449 E(ANGL)=24.808 | | E(DIHE)=7.468 E(IMPR)=14.079 E(VDW )=37.668 E(ELEC)=93.511 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=2.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00510 0.00317 0.01806 ang. mom. [amu A/ps] :-150973.90004 54195.44174 198807.05820 kin. ener. [Kcal/mol] : 0.10693 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-10854.774 E(kin)=2923.026 temperature=198.466 | | Etotal =-13777.800 grad(E)=23.963 E(BOND)=1339.409 E(ANGL)=954.583 | | E(DIHE)=2265.407 E(IMPR)=239.426 E(VDW )=1007.042 E(ELEC)=-19615.721 | | E(HARM)=0.000 E(CDIH)=6.612 E(NCS )=0.000 E(NOE )=25.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11230.653 E(kin)=2969.608 temperature=201.629 | | Etotal =-14200.261 grad(E)=22.787 E(BOND)=1286.008 E(ANGL)=878.437 | | E(DIHE)=2258.330 E(IMPR)=212.685 E(VDW )=1055.630 E(ELEC)=-19922.389 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=25.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11072.352 E(kin)=2992.562 temperature=203.188 | | Etotal =-14064.914 grad(E)=22.906 E(BOND)=1294.058 E(ANGL)=871.428 | | E(DIHE)=2264.614 E(IMPR)=218.155 E(VDW )=1025.945 E(ELEC)=-19773.089 | | E(HARM)=0.000 E(CDIH)=8.789 E(NCS )=0.000 E(NOE )=25.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.898 E(kin)=30.423 temperature=2.066 | | Etotal =120.737 grad(E)=0.371 E(BOND)=24.809 E(ANGL)=30.177 | | E(DIHE)=4.186 E(IMPR)=10.992 E(VDW )=18.343 E(ELEC)=88.193 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=2.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11349.426 E(kin)=2952.912 temperature=200.496 | | Etotal =-14302.337 grad(E)=22.201 E(BOND)=1277.725 E(ANGL)=846.744 | | E(DIHE)=2261.439 E(IMPR)=209.177 E(VDW )=1133.119 E(ELEC)=-20069.941 | | E(HARM)=0.000 E(CDIH)=10.119 E(NCS )=0.000 E(NOE )=29.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11300.549 E(kin)=2959.150 temperature=200.919 | | Etotal =-14259.699 grad(E)=22.463 E(BOND)=1273.409 E(ANGL)=843.071 | | E(DIHE)=2265.564 E(IMPR)=213.377 E(VDW )=1079.002 E(ELEC)=-19968.739 | | E(HARM)=0.000 E(CDIH)=8.607 E(NCS )=0.000 E(NOE )=26.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.677 E(kin)=20.752 temperature=1.409 | | Etotal =34.977 grad(E)=0.242 E(BOND)=21.968 E(ANGL)=17.748 | | E(DIHE)=4.052 E(IMPR)=7.767 E(VDW )=25.260 E(ELEC)=59.057 | | E(HARM)=0.000 E(CDIH)=2.417 E(NCS )=0.000 E(NOE )=2.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11186.450 E(kin)=2975.856 temperature=202.053 | | Etotal =-14162.306 grad(E)=22.685 E(BOND)=1283.733 E(ANGL)=857.250 | | E(DIHE)=2265.089 E(IMPR)=215.766 E(VDW )=1052.474 E(ELEC)=-19870.914 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=25.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=147.742 E(kin)=30.939 temperature=2.101 | | Etotal =131.855 grad(E)=0.384 E(BOND)=25.605 E(ANGL)=28.528 | | E(DIHE)=4.147 E(IMPR)=9.812 E(VDW )=34.512 E(ELEC)=123.299 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=2.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11377.667 E(kin)=2960.542 temperature=201.014 | | Etotal =-14338.209 grad(E)=22.091 E(BOND)=1229.723 E(ANGL)=860.396 | | E(DIHE)=2269.693 E(IMPR)=228.707 E(VDW )=1078.243 E(ELEC)=-20039.522 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=28.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11355.633 E(kin)=2948.998 temperature=200.230 | | Etotal =-14304.631 grad(E)=22.357 E(BOND)=1263.743 E(ANGL)=849.626 | | E(DIHE)=2260.071 E(IMPR)=217.311 E(VDW )=1142.014 E(ELEC)=-20073.916 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=29.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.865 E(kin)=20.195 temperature=1.371 | | Etotal =23.110 grad(E)=0.169 E(BOND)=21.270 E(ANGL)=15.819 | | E(DIHE)=5.435 E(IMPR)=11.632 E(VDW )=25.427 E(ELEC)=29.572 | | E(HARM)=0.000 E(CDIH)=1.288 E(NCS )=0.000 E(NOE )=2.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11242.845 E(kin)=2966.903 temperature=201.446 | | Etotal =-14209.748 grad(E)=22.575 E(BOND)=1277.070 E(ANGL)=854.708 | | E(DIHE)=2263.416 E(IMPR)=216.281 E(VDW )=1082.320 E(ELEC)=-19938.582 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=26.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.773 E(kin)=30.568 temperature=2.075 | | Etotal =127.554 grad(E)=0.363 E(BOND)=26.013 E(ANGL)=25.276 | | E(DIHE)=5.187 E(IMPR)=10.479 E(VDW )=52.832 E(ELEC)=139.944 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=3.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11367.645 E(kin)=2934.137 temperature=199.221 | | Etotal =-14301.782 grad(E)=22.432 E(BOND)=1257.835 E(ANGL)=834.197 | | E(DIHE)=2251.947 E(IMPR)=234.218 E(VDW )=1003.714 E(ELEC)=-19918.787 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=25.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.606 E(kin)=2944.455 temperature=199.921 | | Etotal =-14307.060 grad(E)=22.287 E(BOND)=1260.197 E(ANGL)=852.102 | | E(DIHE)=2259.918 E(IMPR)=223.339 E(VDW )=1033.280 E(ELEC)=-19971.259 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=27.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.807 E(kin)=21.462 temperature=1.457 | | Etotal =22.755 grad(E)=0.182 E(BOND)=25.006 E(ANGL)=12.555 | | E(DIHE)=3.224 E(IMPR)=6.942 E(VDW )=42.047 E(ELEC)=51.961 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=2.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11272.785 E(kin)=2961.291 temperature=201.064 | | Etotal =-14234.076 grad(E)=22.503 E(BOND)=1272.852 E(ANGL)=854.057 | | E(DIHE)=2262.542 E(IMPR)=218.045 E(VDW )=1070.060 E(ELEC)=-19946.751 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=27.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.807 E(kin)=30.173 temperature=2.049 | | Etotal =118.775 grad(E)=0.350 E(BOND)=26.781 E(ANGL)=22.800 | | E(DIHE)=5.007 E(IMPR)=10.186 E(VDW )=54.647 E(ELEC)=124.754 | | E(HARM)=0.000 E(CDIH)=2.378 E(NCS )=0.000 E(NOE )=2.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.00302 0.01433 -0.01551 ang. mom. [amu A/ps] : 24074.90056 83653.27594 81074.24011 kin. ener. [Kcal/mol] : 0.13436 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-11707.367 E(kin)=2572.781 temperature=174.686 | | Etotal =-14280.148 grad(E)=22.509 E(BOND)=1239.657 E(ANGL)=865.227 | | E(DIHE)=2251.947 E(IMPR)=243.000 E(VDW )=1003.714 E(ELEC)=-19918.787 | | E(HARM)=0.000 E(CDIH)=9.321 E(NCS )=0.000 E(NOE )=25.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12090.229 E(kin)=2605.877 temperature=176.933 | | Etotal =-14696.106 grad(E)=21.398 E(BOND)=1203.666 E(ANGL)=766.195 | | E(DIHE)=2264.124 E(IMPR)=201.121 E(VDW )=1101.640 E(ELEC)=-20262.359 | | E(HARM)=0.000 E(CDIH)=7.557 E(NCS )=0.000 E(NOE )=21.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11940.797 E(kin)=2624.675 temperature=178.209 | | Etotal =-14565.472 grad(E)=21.493 E(BOND)=1212.111 E(ANGL)=786.058 | | E(DIHE)=2265.683 E(IMPR)=204.660 E(VDW )=1058.981 E(ELEC)=-20122.531 | | E(HARM)=0.000 E(CDIH)=6.123 E(NCS )=0.000 E(NOE )=23.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.652 E(kin)=26.315 temperature=1.787 | | Etotal =97.166 grad(E)=0.262 E(BOND)=20.106 E(ANGL)=26.468 | | E(DIHE)=5.086 E(IMPR)=9.066 E(VDW )=32.539 E(ELEC)=98.081 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=1.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12178.093 E(kin)=2578.090 temperature=175.046 | | Etotal =-14756.184 grad(E)=21.073 E(BOND)=1220.368 E(ANGL)=747.718 | | E(DIHE)=2256.505 E(IMPR)=191.308 E(VDW )=1242.956 E(ELEC)=-20450.331 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=28.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12142.282 E(kin)=2587.091 temperature=175.657 | | Etotal =-14729.373 grad(E)=21.124 E(BOND)=1200.898 E(ANGL)=762.750 | | E(DIHE)=2259.766 E(IMPR)=193.678 E(VDW )=1193.904 E(ELEC)=-20372.832 | | E(HARM)=0.000 E(CDIH)=7.982 E(NCS )=0.000 E(NOE )=24.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.306 E(kin)=19.086 temperature=1.296 | | Etotal =28.260 grad(E)=0.178 E(BOND)=19.484 E(ANGL)=11.143 | | E(DIHE)=4.361 E(IMPR)=6.015 E(VDW )=45.361 E(ELEC)=65.470 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=2.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12041.539 E(kin)=2605.883 temperature=176.933 | | Etotal =-14647.423 grad(E)=21.309 E(BOND)=1206.504 E(ANGL)=774.404 | | E(DIHE)=2262.725 E(IMPR)=199.169 E(VDW )=1126.442 E(ELEC)=-20247.681 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=23.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.011 E(kin)=29.691 temperature=2.016 | | Etotal =108.793 grad(E)=0.290 E(BOND)=20.576 E(ANGL)=23.413 | | E(DIHE)=5.586 E(IMPR)=9.452 E(VDW )=78.161 E(ELEC)=150.385 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=2.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12173.521 E(kin)=2570.605 temperature=174.538 | | Etotal =-14744.126 grad(E)=21.288 E(BOND)=1187.699 E(ANGL)=786.310 | | E(DIHE)=2262.543 E(IMPR)=191.910 E(VDW )=1107.718 E(ELEC)=-20310.220 | | E(HARM)=0.000 E(CDIH)=6.548 E(NCS )=0.000 E(NOE )=23.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12179.704 E(kin)=2577.355 temperature=174.996 | | Etotal =-14757.059 grad(E)=21.055 E(BOND)=1189.976 E(ANGL)=753.016 | | E(DIHE)=2260.302 E(IMPR)=193.362 E(VDW )=1194.030 E(ELEC)=-20381.677 | | E(HARM)=0.000 E(CDIH)=9.392 E(NCS )=0.000 E(NOE )=24.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.112 E(kin)=17.072 temperature=1.159 | | Etotal =19.780 grad(E)=0.203 E(BOND)=15.789 E(ANGL)=13.964 | | E(DIHE)=7.129 E(IMPR)=5.724 E(VDW )=40.806 E(ELEC)=49.565 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=1.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12087.594 E(kin)=2596.374 temperature=176.287 | | Etotal =-14683.968 grad(E)=21.224 E(BOND)=1200.995 E(ANGL)=767.275 | | E(DIHE)=2261.917 E(IMPR)=197.233 E(VDW )=1148.972 E(ELEC)=-20292.346 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=24.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.707 E(kin)=29.423 temperature=1.998 | | Etotal =103.403 grad(E)=0.290 E(BOND)=20.641 E(ANGL)=23.068 | | E(DIHE)=6.249 E(IMPR)=8.831 E(VDW )=75.120 E(ELEC)=141.018 | | E(HARM)=0.000 E(CDIH)=2.147 E(NCS )=0.000 E(NOE )=2.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12191.785 E(kin)=2589.630 temperature=175.830 | | Etotal =-14781.415 grad(E)=20.988 E(BOND)=1187.803 E(ANGL)=777.040 | | E(DIHE)=2252.764 E(IMPR)=201.600 E(VDW )=1111.041 E(ELEC)=-20346.060 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12180.189 E(kin)=2579.786 temperature=175.161 | | Etotal =-14759.975 grad(E)=21.025 E(BOND)=1182.316 E(ANGL)=767.055 | | E(DIHE)=2253.236 E(IMPR)=196.083 E(VDW )=1108.384 E(ELEC)=-20296.821 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=21.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.029 E(kin)=20.231 temperature=1.374 | | Etotal =22.516 grad(E)=0.216 E(BOND)=17.584 E(ANGL)=18.720 | | E(DIHE)=3.798 E(IMPR)=5.775 E(VDW )=3.667 E(ELEC)=23.600 | | E(HARM)=0.000 E(CDIH)=2.012 E(NCS )=0.000 E(NOE )=1.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12110.743 E(kin)=2592.227 temperature=176.006 | | Etotal =-14702.970 grad(E)=21.174 E(BOND)=1196.325 E(ANGL)=767.220 | | E(DIHE)=2259.747 E(IMPR)=196.946 E(VDW )=1138.825 E(ELEC)=-20293.465 | | E(HARM)=0.000 E(CDIH)=7.840 E(NCS )=0.000 E(NOE )=23.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.334 E(kin)=28.341 temperature=1.924 | | Etotal =96.068 grad(E)=0.287 E(BOND)=21.500 E(ANGL)=22.061 | | E(DIHE)=6.857 E(IMPR)=8.190 E(VDW )=67.413 E(ELEC)=122.709 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.01589 0.01560 0.00572 ang. mom. [amu A/ps] : -5017.27248 88134.58679-161827.60695 kin. ener. [Kcal/mol] : 0.15608 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-12505.285 E(kin)=2249.968 temperature=152.767 | | Etotal =-14755.253 grad(E)=21.127 E(BOND)=1178.421 E(ANGL)=805.189 | | E(DIHE)=2252.764 E(IMPR)=208.993 E(VDW )=1111.041 E(ELEC)=-20346.060 | | E(HARM)=0.000 E(CDIH)=8.525 E(NCS )=0.000 E(NOE )=25.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12926.869 E(kin)=2256.327 temperature=153.199 | | Etotal =-15183.195 grad(E)=19.724 E(BOND)=1117.510 E(ANGL)=685.593 | | E(DIHE)=2257.890 E(IMPR)=178.349 E(VDW )=1181.502 E(ELEC)=-20631.705 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=23.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12758.115 E(kin)=2260.813 temperature=153.504 | | Etotal =-15018.928 grad(E)=20.180 E(BOND)=1133.125 E(ANGL)=714.320 | | E(DIHE)=2257.615 E(IMPR)=188.335 E(VDW )=1132.992 E(ELEC)=-20475.660 | | E(HARM)=0.000 E(CDIH)=6.611 E(NCS )=0.000 E(NOE )=23.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.458 E(kin)=24.363 temperature=1.654 | | Etotal =106.787 grad(E)=0.326 E(BOND)=19.066 E(ANGL)=31.653 | | E(DIHE)=3.396 E(IMPR)=6.966 E(VDW )=22.468 E(ELEC)=82.811 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=2.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13044.947 E(kin)=2227.455 temperature=151.239 | | Etotal =-15272.402 grad(E)=19.430 E(BOND)=1111.040 E(ANGL)=654.395 | | E(DIHE)=2252.527 E(IMPR)=185.241 E(VDW )=1310.385 E(ELEC)=-20822.292 | | E(HARM)=0.000 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=28.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13010.186 E(kin)=2222.657 temperature=150.913 | | Etotal =-15232.844 grad(E)=19.650 E(BOND)=1116.484 E(ANGL)=677.214 | | E(DIHE)=2254.738 E(IMPR)=178.619 E(VDW )=1262.583 E(ELEC)=-20755.330 | | E(HARM)=0.000 E(CDIH)=8.310 E(NCS )=0.000 E(NOE )=24.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.338 E(kin)=17.140 temperature=1.164 | | Etotal =28.656 grad(E)=0.203 E(BOND)=12.805 E(ANGL)=14.287 | | E(DIHE)=4.109 E(IMPR)=7.853 E(VDW )=27.494 E(ELEC)=52.698 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=1.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12884.151 E(kin)=2241.735 temperature=152.208 | | Etotal =-15125.886 grad(E)=19.915 E(BOND)=1124.804 E(ANGL)=695.767 | | E(DIHE)=2256.177 E(IMPR)=183.477 E(VDW )=1197.788 E(ELEC)=-20615.495 | | E(HARM)=0.000 E(CDIH)=7.461 E(NCS )=0.000 E(NOE )=24.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.721 E(kin)=28.419 temperature=1.930 | | Etotal =132.485 grad(E)=0.380 E(BOND)=18.247 E(ANGL)=30.777 | | E(DIHE)=4.035 E(IMPR)=8.871 E(VDW )=69.490 E(ELEC)=156.113 | | E(HARM)=0.000 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=2.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13062.403 E(kin)=2233.310 temperature=151.636 | | Etotal =-15295.713 grad(E)=19.318 E(BOND)=1085.603 E(ANGL)=655.316 | | E(DIHE)=2259.710 E(IMPR)=181.619 E(VDW )=1271.180 E(ELEC)=-20780.998 | | E(HARM)=0.000 E(CDIH)=7.752 E(NCS )=0.000 E(NOE )=24.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13063.583 E(kin)=2211.699 temperature=150.169 | | Etotal =-15275.281 grad(E)=19.523 E(BOND)=1111.531 E(ANGL)=679.149 | | E(DIHE)=2256.020 E(IMPR)=179.643 E(VDW )=1297.289 E(ELEC)=-20829.074 | | E(HARM)=0.000 E(CDIH)=6.732 E(NCS )=0.000 E(NOE )=23.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.712 E(kin)=20.495 temperature=1.392 | | Etotal =21.719 grad(E)=0.276 E(BOND)=15.163 E(ANGL)=17.675 | | E(DIHE)=4.617 E(IMPR)=6.068 E(VDW )=9.989 E(ELEC)=24.431 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=3.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12943.961 E(kin)=2231.723 temperature=151.529 | | Etotal =-15175.684 grad(E)=19.784 E(BOND)=1120.380 E(ANGL)=690.228 | | E(DIHE)=2256.125 E(IMPR)=182.199 E(VDW )=1230.955 E(ELEC)=-20686.688 | | E(HARM)=0.000 E(CDIH)=7.218 E(NCS )=0.000 E(NOE )=23.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.158 E(kin)=29.647 temperature=2.013 | | Etotal =129.686 grad(E)=0.394 E(BOND)=18.378 E(ANGL)=28.231 | | E(DIHE)=4.238 E(IMPR)=8.246 E(VDW )=73.841 E(ELEC)=163.044 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=2.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13074.857 E(kin)=2217.954 temperature=150.594 | | Etotal =-15292.811 grad(E)=19.579 E(BOND)=1085.816 E(ANGL)=682.380 | | E(DIHE)=2258.023 E(IMPR)=191.497 E(VDW )=1191.547 E(ELEC)=-20731.101 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=22.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13069.297 E(kin)=2210.564 temperature=150.092 | | Etotal =-15279.861 grad(E)=19.497 E(BOND)=1104.905 E(ANGL)=676.351 | | E(DIHE)=2263.878 E(IMPR)=177.032 E(VDW )=1224.584 E(ELEC)=-20756.615 | | E(HARM)=0.000 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=23.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.842 E(kin)=13.288 temperature=0.902 | | Etotal =14.094 grad(E)=0.176 E(BOND)=11.804 E(ANGL)=15.605 | | E(DIHE)=5.146 E(IMPR)=6.798 E(VDW )=19.246 E(ELEC)=23.420 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12975.295 E(kin)=2226.433 temperature=151.169 | | Etotal =-15201.728 grad(E)=19.713 E(BOND)=1116.511 E(ANGL)=686.758 | | E(DIHE)=2258.063 E(IMPR)=180.907 E(VDW )=1229.362 E(ELEC)=-20704.170 | | E(HARM)=0.000 E(CDIH)=7.086 E(NCS )=0.000 E(NOE )=23.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.541 E(kin)=28.059 temperature=1.905 | | Etotal =121.237 grad(E)=0.374 E(BOND)=18.250 E(ANGL)=26.358 | | E(DIHE)=5.600 E(IMPR)=8.219 E(VDW )=64.727 E(ELEC)=144.884 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=2.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.01596 -0.00987 -0.01149 ang. mom. [amu A/ps] : 127428.55680 -36711.33542 -56005.85987 kin. ener. [Kcal/mol] : 0.14296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-13422.947 E(kin)=1838.387 temperature=124.822 | | Etotal =-15261.334 grad(E)=19.782 E(BOND)=1085.816 E(ANGL)=708.901 | | E(DIHE)=2258.023 E(IMPR)=196.453 E(VDW )=1191.547 E(ELEC)=-20731.101 | | E(HARM)=0.000 E(CDIH)=6.736 E(NCS )=0.000 E(NOE )=22.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642297 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13811.958 E(kin)=1881.729 temperature=127.765 | | Etotal =-15693.687 grad(E)=17.955 E(BOND)=995.213 E(ANGL)=590.851 | | E(DIHE)=2261.176 E(IMPR)=169.797 E(VDW )=1238.751 E(ELEC)=-20980.163 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=25.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13654.136 E(kin)=1888.776 temperature=128.243 | | Etotal =-15542.912 grad(E)=18.726 E(BOND)=1037.626 E(ANGL)=629.603 | | E(DIHE)=2261.712 E(IMPR)=171.213 E(VDW )=1191.836 E(ELEC)=-20864.640 | | E(HARM)=0.000 E(CDIH)=6.557 E(NCS )=0.000 E(NOE )=23.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.849 E(kin)=25.738 temperature=1.748 | | Etotal =103.307 grad(E)=0.355 E(BOND)=18.971 E(ANGL)=26.685 | | E(DIHE)=4.011 E(IMPR)=5.703 E(VDW )=25.523 E(ELEC)=87.834 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=1.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13886.152 E(kin)=1832.525 temperature=124.424 | | Etotal =-15718.677 grad(E)=18.174 E(BOND)=1034.406 E(ANGL)=592.666 | | E(DIHE)=2248.439 E(IMPR)=171.895 E(VDW )=1334.158 E(ELEC)=-21129.621 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=25.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13861.559 E(kin)=1849.202 temperature=125.556 | | Etotal =-15710.761 grad(E)=18.205 E(BOND)=1020.762 E(ANGL)=600.581 | | E(DIHE)=2257.070 E(IMPR)=172.960 E(VDW )=1291.880 E(ELEC)=-21083.628 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=23.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.305 E(kin)=17.530 temperature=1.190 | | Etotal =26.208 grad(E)=0.273 E(BOND)=15.453 E(ANGL)=14.115 | | E(DIHE)=6.255 E(IMPR)=6.009 E(VDW )=39.880 E(ELEC)=52.094 | | E(HARM)=0.000 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=1.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13757.848 E(kin)=1868.989 temperature=126.900 | | Etotal =-15626.837 grad(E)=18.465 E(BOND)=1029.194 E(ANGL)=615.092 | | E(DIHE)=2259.391 E(IMPR)=172.086 E(VDW )=1241.858 E(ELEC)=-20974.134 | | E(HARM)=0.000 E(CDIH)=6.223 E(NCS )=0.000 E(NOE )=23.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.148 E(kin)=29.604 temperature=2.010 | | Etotal =112.796 grad(E)=0.410 E(BOND)=19.247 E(ANGL)=25.811 | | E(DIHE)=5.744 E(IMPR)=5.923 E(VDW )=60.192 E(ELEC)=131.161 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13922.276 E(kin)=1856.276 temperature=126.037 | | Etotal =-15778.552 grad(E)=17.780 E(BOND)=1010.662 E(ANGL)=598.636 | | E(DIHE)=2250.887 E(IMPR)=163.254 E(VDW )=1304.095 E(ELEC)=-21132.350 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=22.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13907.758 E(kin)=1845.921 temperature=125.334 | | Etotal =-15753.679 grad(E)=18.053 E(BOND)=1018.394 E(ANGL)=600.684 | | E(DIHE)=2250.502 E(IMPR)=159.120 E(VDW )=1314.565 E(ELEC)=-21126.382 | | E(HARM)=0.000 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=22.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.993 E(kin)=14.164 temperature=0.962 | | Etotal =16.636 grad(E)=0.246 E(BOND)=14.391 E(ANGL)=14.261 | | E(DIHE)=2.067 E(IMPR)=5.613 E(VDW )=7.483 E(ELEC)=17.613 | | E(HARM)=0.000 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=2.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13807.818 E(kin)=1861.300 temperature=126.378 | | Etotal =-15669.117 grad(E)=18.328 E(BOND)=1025.594 E(ANGL)=610.289 | | E(DIHE)=2256.428 E(IMPR)=167.764 E(VDW )=1266.094 E(ELEC)=-21024.883 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=23.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.504 E(kin)=27.738 temperature=1.883 | | Etotal =110.225 grad(E)=0.412 E(BOND)=18.491 E(ANGL)=23.624 | | E(DIHE)=6.402 E(IMPR)=8.441 E(VDW )=60.073 E(ELEC)=129.318 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=1.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13896.253 E(kin)=1844.012 temperature=125.204 | | Etotal =-15740.266 grad(E)=18.258 E(BOND)=1010.971 E(ANGL)=652.821 | | E(DIHE)=2248.489 E(IMPR)=169.711 E(VDW )=1306.717 E(ELEC)=-21159.149 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=21.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13905.227 E(kin)=1838.130 temperature=124.805 | | Etotal =-15743.357 grad(E)=18.064 E(BOND)=1014.985 E(ANGL)=605.451 | | E(DIHE)=2254.842 E(IMPR)=165.906 E(VDW )=1288.735 E(ELEC)=-21102.473 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=22.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.474 E(kin)=12.318 temperature=0.836 | | Etotal =13.779 grad(E)=0.174 E(BOND)=16.520 E(ANGL)=16.236 | | E(DIHE)=3.287 E(IMPR)=6.615 E(VDW )=13.060 E(ELEC)=25.191 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=1.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13832.170 E(kin)=1855.507 temperature=125.984 | | Etotal =-15687.677 grad(E)=18.262 E(BOND)=1022.942 E(ANGL)=609.080 | | E(DIHE)=2256.032 E(IMPR)=167.300 E(VDW )=1271.754 E(ELEC)=-21044.281 | | E(HARM)=0.000 E(CDIH)=6.717 E(NCS )=0.000 E(NOE )=22.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.727 E(kin)=26.751 temperature=1.816 | | Etotal =100.960 grad(E)=0.385 E(BOND)=18.595 E(ANGL)=22.110 | | E(DIHE)=5.823 E(IMPR)=8.064 E(VDW )=53.342 E(ELEC)=117.600 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=1.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.00171 -0.00525 -0.01117 ang. mom. [amu A/ps] : -65700.11003 -59847.87891 1141.93671 kin. ener. [Kcal/mol] : 0.04584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-14255.630 E(kin)=1462.364 temperature=99.291 | | Etotal =-15717.994 grad(E)=18.395 E(BOND)=1010.971 E(ANGL)=675.093 | | E(DIHE)=2248.489 E(IMPR)=169.711 E(VDW )=1306.717 E(ELEC)=-21159.149 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=21.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14639.326 E(kin)=1496.814 temperature=101.630 | | Etotal =-16136.140 grad(E)=16.399 E(BOND)=939.686 E(ANGL)=531.459 | | E(DIHE)=2245.807 E(IMPR)=145.355 E(VDW )=1305.236 E(ELEC)=-21332.649 | | E(HARM)=0.000 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=23.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14492.928 E(kin)=1519.629 temperature=103.179 | | Etotal =-16012.557 grad(E)=16.880 E(BOND)=953.591 E(ANGL)=558.454 | | E(DIHE)=2249.804 E(IMPR)=154.473 E(VDW )=1282.582 E(ELEC)=-21240.001 | | E(HARM)=0.000 E(CDIH)=6.222 E(NCS )=0.000 E(NOE )=22.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.762 E(kin)=24.483 temperature=1.662 | | Etotal =100.638 grad(E)=0.376 E(BOND)=18.370 E(ANGL)=24.809 | | E(DIHE)=4.688 E(IMPR)=5.144 E(VDW )=10.193 E(ELEC)=64.541 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=1.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14717.383 E(kin)=1472.463 temperature=99.977 | | Etotal =-16189.846 grad(E)=16.213 E(BOND)=938.077 E(ANGL)=520.391 | | E(DIHE)=2242.699 E(IMPR)=147.121 E(VDW )=1363.741 E(ELEC)=-21430.104 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=23.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14681.284 E(kin)=1481.634 temperature=100.599 | | Etotal =-16162.918 grad(E)=16.401 E(BOND)=934.103 E(ANGL)=528.622 | | E(DIHE)=2244.815 E(IMPR)=147.379 E(VDW )=1342.698 E(ELEC)=-21389.837 | | E(HARM)=0.000 E(CDIH)=6.378 E(NCS )=0.000 E(NOE )=22.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.934 E(kin)=11.143 temperature=0.757 | | Etotal =20.482 grad(E)=0.158 E(BOND)=14.090 E(ANGL)=10.424 | | E(DIHE)=2.788 E(IMPR)=3.972 E(VDW )=10.733 E(ELEC)=29.738 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=1.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14587.106 E(kin)=1500.631 temperature=101.889 | | Etotal =-16087.738 grad(E)=16.641 E(BOND)=943.847 E(ANGL)=543.538 | | E(DIHE)=2247.310 E(IMPR)=150.926 E(VDW )=1312.640 E(ELEC)=-21314.919 | | E(HARM)=0.000 E(CDIH)=6.300 E(NCS )=0.000 E(NOE )=22.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.890 E(kin)=26.883 temperature=1.825 | | Etotal =104.526 grad(E)=0.375 E(BOND)=19.051 E(ANGL)=24.178 | | E(DIHE)=4.593 E(IMPR)=5.805 E(VDW )=31.828 E(ELEC)=90.209 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=1.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14713.703 E(kin)=1484.928 temperature=100.823 | | Etotal =-16198.631 grad(E)=16.392 E(BOND)=912.635 E(ANGL)=509.945 | | E(DIHE)=2248.360 E(IMPR)=146.586 E(VDW )=1400.552 E(ELEC)=-21441.303 | | E(HARM)=0.000 E(CDIH)=3.269 E(NCS )=0.000 E(NOE )=21.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14726.025 E(kin)=1473.045 temperature=100.016 | | Etotal =-16199.069 grad(E)=16.280 E(BOND)=927.932 E(ANGL)=514.573 | | E(DIHE)=2244.458 E(IMPR)=148.410 E(VDW )=1387.460 E(ELEC)=-21451.670 | | E(HARM)=0.000 E(CDIH)=6.072 E(NCS )=0.000 E(NOE )=23.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.697 E(kin)=11.465 temperature=0.778 | | Etotal =13.321 grad(E)=0.110 E(BOND)=12.699 E(ANGL)=10.387 | | E(DIHE)=2.966 E(IMPR)=4.351 E(VDW )=19.035 E(ELEC)=15.401 | | E(HARM)=0.000 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14633.412 E(kin)=1491.436 temperature=101.265 | | Etotal =-16124.848 grad(E)=16.520 E(BOND)=938.542 E(ANGL)=533.883 | | E(DIHE)=2246.359 E(IMPR)=150.087 E(VDW )=1337.580 E(ELEC)=-21360.503 | | E(HARM)=0.000 E(CDIH)=6.224 E(NCS )=0.000 E(NOE )=22.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=122.669 E(kin)=26.358 temperature=1.790 | | Etotal =100.486 grad(E)=0.356 E(BOND)=18.762 E(ANGL)=24.741 | | E(DIHE)=4.336 E(IMPR)=5.494 E(VDW )=45.168 E(ELEC)=98.285 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=1.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14717.738 E(kin)=1471.194 temperature=99.890 | | Etotal =-16188.932 grad(E)=16.263 E(BOND)=934.249 E(ANGL)=547.239 | | E(DIHE)=2245.473 E(IMPR)=140.714 E(VDW )=1331.869 E(ELEC)=-21414.481 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14723.318 E(kin)=1472.774 temperature=99.998 | | Etotal =-16196.092 grad(E)=16.268 E(BOND)=929.695 E(ANGL)=523.641 | | E(DIHE)=2246.907 E(IMPR)=145.192 E(VDW )=1347.327 E(ELEC)=-21417.112 | | E(HARM)=0.000 E(CDIH)=5.875 E(NCS )=0.000 E(NOE )=22.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.304 E(kin)=10.930 temperature=0.742 | | Etotal =11.481 grad(E)=0.154 E(BOND)=13.440 E(ANGL)=13.439 | | E(DIHE)=1.462 E(IMPR)=3.680 E(VDW )=19.492 E(ELEC)=20.760 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=1.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14655.889 E(kin)=1486.770 temperature=100.948 | | Etotal =-16142.659 grad(E)=16.457 E(BOND)=936.330 E(ANGL)=531.322 | | E(DIHE)=2246.496 E(IMPR)=148.863 E(VDW )=1340.017 E(ELEC)=-21374.655 | | E(HARM)=0.000 E(CDIH)=6.137 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.164 E(kin)=24.824 temperature=1.685 | | Etotal =92.508 grad(E)=0.336 E(BOND)=17.995 E(ANGL)=22.889 | | E(DIHE)=3.833 E(IMPR)=5.524 E(VDW )=40.533 E(ELEC)=89.183 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=1.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00306 -0.01213 0.00679 ang. mom. [amu A/ps] : -31965.76096 -70111.89041 -63688.22585 kin. ener. [Kcal/mol] : 0.05978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15092.111 E(kin)=1096.821 temperature=74.471 | | Etotal =-16188.932 grad(E)=16.263 E(BOND)=934.249 E(ANGL)=547.239 | | E(DIHE)=2245.473 E(IMPR)=140.714 E(VDW )=1331.869 E(ELEC)=-21414.481 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=21.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15479.919 E(kin)=1128.546 temperature=76.626 | | Etotal =-16608.465 grad(E)=14.423 E(BOND)=854.567 E(ANGL)=448.104 | | E(DIHE)=2246.468 E(IMPR)=127.916 E(VDW )=1403.768 E(ELEC)=-21712.362 | | E(HARM)=0.000 E(CDIH)=4.595 E(NCS )=0.000 E(NOE )=18.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15332.042 E(kin)=1152.344 temperature=78.241 | | Etotal =-16484.386 grad(E)=14.661 E(BOND)=864.486 E(ANGL)=459.516 | | E(DIHE)=2243.501 E(IMPR)=130.374 E(VDW )=1334.579 E(ELEC)=-21544.073 | | E(HARM)=0.000 E(CDIH)=5.390 E(NCS )=0.000 E(NOE )=21.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.811 E(kin)=24.727 temperature=1.679 | | Etotal =102.916 grad(E)=0.415 E(BOND)=19.320 E(ANGL)=17.897 | | E(DIHE)=3.297 E(IMPR)=4.835 E(VDW )=30.374 E(ELEC)=96.394 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=1.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15551.410 E(kin)=1083.325 temperature=73.555 | | Etotal =-16634.735 grad(E)=14.141 E(BOND)=859.229 E(ANGL)=438.626 | | E(DIHE)=2244.657 E(IMPR)=132.673 E(VDW )=1471.946 E(ELEC)=-21808.965 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=22.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15523.076 E(kin)=1112.020 temperature=75.503 | | Etotal =-16635.096 grad(E)=14.084 E(BOND)=847.940 E(ANGL)=440.195 | | E(DIHE)=2244.697 E(IMPR)=126.075 E(VDW )=1446.205 E(ELEC)=-21768.230 | | E(HARM)=0.000 E(CDIH)=5.279 E(NCS )=0.000 E(NOE )=22.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.893 E(kin)=11.953 temperature=0.812 | | Etotal =21.504 grad(E)=0.171 E(BOND)=15.839 E(ANGL)=7.547 | | E(DIHE)=3.476 E(IMPR)=3.840 E(VDW )=14.644 E(ELEC)=31.090 | | E(HARM)=0.000 E(CDIH)=0.810 E(NCS )=0.000 E(NOE )=2.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15427.559 E(kin)=1132.182 temperature=76.872 | | Etotal =-16559.741 grad(E)=14.372 E(BOND)=856.213 E(ANGL)=449.855 | | E(DIHE)=2244.099 E(IMPR)=128.225 E(VDW )=1390.392 E(ELEC)=-21656.152 | | E(HARM)=0.000 E(CDIH)=5.334 E(NCS )=0.000 E(NOE )=22.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.994 E(kin)=27.994 temperature=1.901 | | Etotal =105.856 grad(E)=0.429 E(BOND)=19.507 E(ANGL)=16.791 | | E(DIHE)=3.440 E(IMPR)=4.866 E(VDW )=60.693 E(ELEC)=133.007 | | E(HARM)=0.000 E(CDIH)=1.017 E(NCS )=0.000 E(NOE )=2.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15531.695 E(kin)=1107.513 temperature=75.197 | | Etotal =-16639.208 grad(E)=13.800 E(BOND)=839.707 E(ANGL)=438.323 | | E(DIHE)=2253.008 E(IMPR)=122.278 E(VDW )=1397.653 E(ELEC)=-21713.080 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=19.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15548.290 E(kin)=1102.491 temperature=74.856 | | Etotal =-16650.781 grad(E)=14.013 E(BOND)=840.574 E(ANGL)=438.333 | | E(DIHE)=2245.227 E(IMPR)=123.818 E(VDW )=1439.370 E(ELEC)=-21764.939 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=21.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.925 E(kin)=10.737 temperature=0.729 | | Etotal =14.271 grad(E)=0.161 E(BOND)=11.985 E(ANGL)=4.838 | | E(DIHE)=3.075 E(IMPR)=3.992 E(VDW )=14.802 E(ELEC)=27.394 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=1.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15467.803 E(kin)=1122.285 temperature=76.200 | | Etotal =-16590.088 grad(E)=14.253 E(BOND)=851.000 E(ANGL)=446.015 | | E(DIHE)=2244.475 E(IMPR)=126.756 E(VDW )=1406.718 E(ELEC)=-21692.414 | | E(HARM)=0.000 E(CDIH)=5.412 E(NCS )=0.000 E(NOE )=21.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.804 E(kin)=27.509 temperature=1.868 | | Etotal =96.851 grad(E)=0.400 E(BOND)=18.866 E(ANGL)=15.009 | | E(DIHE)=3.365 E(IMPR)=5.041 E(VDW )=55.334 E(ELEC)=121.136 | | E(HARM)=0.000 E(CDIH)=1.062 E(NCS )=0.000 E(NOE )=2.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15511.765 E(kin)=1099.950 temperature=74.684 | | Etotal =-16611.716 grad(E)=14.129 E(BOND)=859.996 E(ANGL)=459.527 | | E(DIHE)=2241.236 E(IMPR)=122.773 E(VDW )=1353.753 E(ELEC)=-21677.873 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=23.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15516.050 E(kin)=1102.243 temperature=74.840 | | Etotal =-16618.293 grad(E)=14.117 E(BOND)=843.485 E(ANGL)=444.791 | | E(DIHE)=2245.323 E(IMPR)=125.384 E(VDW )=1368.642 E(ELEC)=-21672.915 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=21.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.998 E(kin)=8.345 temperature=0.567 | | Etotal =7.493 grad(E)=0.140 E(BOND)=13.717 E(ANGL)=6.968 | | E(DIHE)=3.120 E(IMPR)=5.112 E(VDW )=14.820 E(ELEC)=18.940 | | E(HARM)=0.000 E(CDIH)=0.994 E(NCS )=0.000 E(NOE )=1.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15479.864 E(kin)=1117.274 temperature=75.860 | | Etotal =-16597.139 grad(E)=14.219 E(BOND)=849.121 E(ANGL)=445.709 | | E(DIHE)=2244.687 E(IMPR)=126.413 E(VDW )=1397.199 E(ELEC)=-21687.540 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=21.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.854 E(kin)=25.696 temperature=1.745 | | Etotal =84.842 grad(E)=0.358 E(BOND)=18.016 E(ANGL)=13.468 | | E(DIHE)=3.326 E(IMPR)=5.094 E(VDW )=51.217 E(ELEC)=105.671 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=2.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00266 -0.00641 -0.00402 ang. mom. [amu A/ps] : 29577.36453 70802.81377 14442.88089 kin. ener. [Kcal/mol] : 0.01900 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-15874.239 E(kin)=737.476 temperature=50.073 | | Etotal =-16611.716 grad(E)=14.129 E(BOND)=859.996 E(ANGL)=459.527 | | E(DIHE)=2241.236 E(IMPR)=122.773 E(VDW )=1353.753 E(ELEC)=-21677.873 | | E(HARM)=0.000 E(CDIH)=5.538 E(NCS )=0.000 E(NOE )=23.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16272.651 E(kin)=759.859 temperature=51.593 | | Etotal =-17032.509 grad(E)=11.274 E(BOND)=770.304 E(ANGL)=363.398 | | E(DIHE)=2241.430 E(IMPR)=104.647 E(VDW )=1446.855 E(ELEC)=-21983.875 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=20.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16128.546 E(kin)=784.749 temperature=53.283 | | Etotal =-16913.296 grad(E)=12.030 E(BOND)=769.666 E(ANGL)=383.772 | | E(DIHE)=2237.981 E(IMPR)=109.559 E(VDW )=1372.343 E(ELEC)=-21813.791 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=22.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.108 E(kin)=29.082 temperature=1.975 | | Etotal =100.410 grad(E)=0.529 E(BOND)=22.443 E(ANGL)=20.179 | | E(DIHE)=2.676 E(IMPR)=3.430 E(VDW )=35.525 E(ELEC)=97.092 | | E(HARM)=0.000 E(CDIH)=0.395 E(NCS )=0.000 E(NOE )=1.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16338.123 E(kin)=734.334 temperature=49.860 | | Etotal =-17072.457 grad(E)=11.212 E(BOND)=777.508 E(ANGL)=338.549 | | E(DIHE)=2240.503 E(IMPR)=108.544 E(VDW )=1548.449 E(ELEC)=-22109.679 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=19.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16311.970 E(kin)=743.862 temperature=50.506 | | Etotal =-17055.832 grad(E)=11.371 E(BOND)=756.027 E(ANGL)=357.331 | | E(DIHE)=2238.776 E(IMPR)=107.565 E(VDW )=1529.482 E(ELEC)=-22070.444 | | E(HARM)=0.000 E(CDIH)=5.217 E(NCS )=0.000 E(NOE )=20.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.879 E(kin)=10.864 temperature=0.738 | | Etotal =18.103 grad(E)=0.204 E(BOND)=15.172 E(ANGL)=8.004 | | E(DIHE)=1.926 E(IMPR)=3.618 E(VDW )=29.151 E(ELEC)=40.672 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16220.258 E(kin)=764.306 temperature=51.895 | | Etotal =-16984.564 grad(E)=11.701 E(BOND)=762.846 E(ANGL)=370.552 | | E(DIHE)=2238.378 E(IMPR)=108.562 E(VDW )=1450.913 E(ELEC)=-21942.118 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=21.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.594 E(kin)=29.997 temperature=2.037 | | Etotal =101.410 grad(E)=0.519 E(BOND)=20.334 E(ANGL)=20.259 | | E(DIHE)=2.365 E(IMPR)=3.664 E(VDW )=85.024 E(ELEC)=148.352 | | E(HARM)=0.000 E(CDIH)=0.506 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16324.765 E(kin)=743.147 temperature=50.458 | | Etotal =-17067.912 grad(E)=11.201 E(BOND)=763.515 E(ANGL)=348.695 | | E(DIHE)=2240.973 E(IMPR)=108.744 E(VDW )=1508.067 E(ELEC)=-22062.491 | | E(HARM)=0.000 E(CDIH)=5.010 E(NCS )=0.000 E(NOE )=19.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16335.024 E(kin)=735.035 temperature=49.907 | | Etotal =-17070.059 grad(E)=11.285 E(BOND)=754.184 E(ANGL)=355.423 | | E(DIHE)=2241.100 E(IMPR)=106.281 E(VDW )=1521.589 E(ELEC)=-22073.828 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=20.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.988 E(kin)=8.234 temperature=0.559 | | Etotal =11.436 grad(E)=0.112 E(BOND)=12.960 E(ANGL)=4.067 | | E(DIHE)=1.654 E(IMPR)=3.137 E(VDW )=7.968 E(ELEC)=16.622 | | E(HARM)=0.000 E(CDIH)=0.490 E(NCS )=0.000 E(NOE )=0.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16258.513 E(kin)=754.549 temperature=51.232 | | Etotal =-17013.062 grad(E)=11.562 E(BOND)=759.959 E(ANGL)=365.509 | | E(DIHE)=2239.285 E(IMPR)=107.802 E(VDW )=1474.472 E(ELEC)=-21986.021 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=20.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.757 E(kin)=28.511 temperature=1.936 | | Etotal =92.325 grad(E)=0.471 E(BOND)=18.663 E(ANGL)=18.166 | | E(DIHE)=2.508 E(IMPR)=3.659 E(VDW )=77.140 E(ELEC)=136.453 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=1.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16295.059 E(kin)=735.038 temperature=49.907 | | Etotal =-17030.098 grad(E)=11.571 E(BOND)=774.376 E(ANGL)=369.269 | | E(DIHE)=2232.981 E(IMPR)=110.416 E(VDW )=1441.697 E(ELEC)=-21985.501 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=21.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16311.133 E(kin)=732.804 temperature=49.756 | | Etotal =-17043.937 grad(E)=11.381 E(BOND)=754.714 E(ANGL)=358.246 | | E(DIHE)=2237.281 E(IMPR)=107.032 E(VDW )=1464.841 E(ELEC)=-21992.055 | | E(HARM)=0.000 E(CDIH)=5.395 E(NCS )=0.000 E(NOE )=20.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.975 E(kin)=5.932 temperature=0.403 | | Etotal =12.293 grad(E)=0.113 E(BOND)=12.737 E(ANGL)=6.534 | | E(DIHE)=2.321 E(IMPR)=3.083 E(VDW )=22.202 E(ELEC)=31.435 | | E(HARM)=0.000 E(CDIH)=0.559 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16271.668 E(kin)=749.113 temperature=50.863 | | Etotal =-17020.781 grad(E)=11.517 E(BOND)=758.648 E(ANGL)=363.693 | | E(DIHE)=2238.784 E(IMPR)=107.609 E(VDW )=1472.064 E(ELEC)=-21987.530 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=20.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=103.795 E(kin)=26.592 temperature=1.806 | | Etotal =81.299 grad(E)=0.419 E(BOND)=17.520 E(ANGL)=16.372 | | E(DIHE)=2.611 E(IMPR)=3.539 E(VDW )=67.849 E(ELEC)=119.241 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 SELRPN: 849 atoms have been selected out of 4941 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 SELRPN: 4941 atoms have been selected out of 4941 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 SELRPN: 5 atoms have been selected out of 4941 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 SELRPN: 7 atoms have been selected out of 4941 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 SELRPN: 6 atoms have been selected out of 4941 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 95 atoms have been selected out of 4941 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 SELRPN: 102 atoms have been selected out of 4941 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4941 atoms have been selected out of 4941 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 14823 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : -0.01038 0.00484 -0.00566 ang. mom. [amu A/ps] : 9798.30158 36868.38466 -42841.83199 kin. ener. [Kcal/mol] : 0.04822 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-16661.740 E(kin)=368.357 temperature=25.011 | | Etotal =-17030.098 grad(E)=11.571 E(BOND)=774.376 E(ANGL)=369.269 | | E(DIHE)=2232.981 E(IMPR)=110.416 E(VDW )=1441.697 E(ELEC)=-21985.501 | | E(HARM)=0.000 E(CDIH)=5.106 E(NCS )=0.000 E(NOE )=21.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17057.216 E(kin)=381.168 temperature=25.880 | | Etotal =-17438.385 grad(E)=8.008 E(BOND)=677.252 E(ANGL)=283.465 | | E(DIHE)=2235.619 E(IMPR)=87.851 E(VDW )=1510.250 E(ELEC)=-22256.017 | | E(HARM)=0.000 E(CDIH)=4.307 E(NCS )=0.000 E(NOE )=18.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16916.679 E(kin)=416.204 temperature=28.259 | | Etotal =-17332.883 grad(E)=8.671 E(BOND)=677.624 E(ANGL)=294.582 | | E(DIHE)=2236.653 E(IMPR)=92.020 E(VDW )=1455.711 E(ELEC)=-22113.880 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=19.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.965 E(kin)=28.251 temperature=1.918 | | Etotal =95.780 grad(E)=0.684 E(BOND)=17.233 E(ANGL)=18.213 | | E(DIHE)=2.788 E(IMPR)=4.310 E(VDW )=23.413 E(ELEC)=84.275 | | E(HARM)=0.000 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=0.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17110.040 E(kin)=367.921 temperature=24.981 | | Etotal =-17477.961 grad(E)=7.612 E(BOND)=677.261 E(ANGL)=270.287 | | E(DIHE)=2233.023 E(IMPR)=86.973 E(VDW )=1623.578 E(ELEC)=-22392.950 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=19.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17090.414 E(kin)=374.226 temperature=25.409 | | Etotal =-17464.640 grad(E)=7.818 E(BOND)=664.689 E(ANGL)=278.379 | | E(DIHE)=2232.150 E(IMPR)=88.492 E(VDW )=1579.780 E(ELEC)=-22331.588 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=18.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.855 E(kin)=7.777 temperature=0.528 | | Etotal =13.072 grad(E)=0.233 E(BOND)=12.037 E(ANGL)=6.046 | | E(DIHE)=2.114 E(IMPR)=1.982 E(VDW )=36.420 E(ELEC)=48.122 | | E(HARM)=0.000 E(CDIH)=0.659 E(NCS )=0.000 E(NOE )=0.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17003.546 E(kin)=395.215 temperature=26.834 | | Etotal =-17398.761 grad(E)=8.245 E(BOND)=671.157 E(ANGL)=286.480 | | E(DIHE)=2234.402 E(IMPR)=90.256 E(VDW )=1517.745 E(ELEC)=-22222.734 | | E(HARM)=0.000 E(CDIH)=4.561 E(NCS )=0.000 E(NOE )=19.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.319 E(kin)=29.493 temperature=2.003 | | Etotal =94.933 grad(E)=0.666 E(BOND)=16.210 E(ANGL)=15.804 | | E(DIHE)=3.345 E(IMPR)=3.790 E(VDW )=69.177 E(ELEC)=128.679 | | E(HARM)=0.000 E(CDIH)=0.547 E(NCS )=0.000 E(NOE )=0.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17108.338 E(kin)=374.341 temperature=25.417 | | Etotal =-17482.679 grad(E)=7.541 E(BOND)=664.843 E(ANGL)=277.500 | | E(DIHE)=2234.330 E(IMPR)=86.114 E(VDW )=1554.032 E(ELEC)=-22323.526 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=19.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17111.191 E(kin)=368.200 temperature=25.000 | | Etotal =-17479.391 grad(E)=7.713 E(BOND)=663.682 E(ANGL)=277.215 | | E(DIHE)=2232.729 E(IMPR)=87.707 E(VDW )=1595.451 E(ELEC)=-22360.035 | | E(HARM)=0.000 E(CDIH)=4.761 E(NCS )=0.000 E(NOE )=19.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.838 E(kin)=5.344 temperature=0.363 | | Etotal =5.535 grad(E)=0.156 E(BOND)=10.732 E(ANGL)=4.493 | | E(DIHE)=0.946 E(IMPR)=2.374 E(VDW )=15.736 E(ELEC)=15.954 | | E(HARM)=0.000 E(CDIH)=0.406 E(NCS )=0.000 E(NOE )=0.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17039.428 E(kin)=386.210 temperature=26.223 | | Etotal =-17425.638 grad(E)=8.067 E(BOND)=668.665 E(ANGL)=283.392 | | E(DIHE)=2233.844 E(IMPR)=89.406 E(VDW )=1543.647 E(ELEC)=-22268.501 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=19.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.303 E(kin)=27.415 temperature=1.861 | | Etotal =86.389 grad(E)=0.605 E(BOND)=15.033 E(ANGL)=13.868 | | E(DIHE)=2.895 E(IMPR)=3.592 E(VDW )=67.931 E(ELEC)=123.745 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=0.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17079.805 E(kin)=360.629 temperature=24.486 | | Etotal =-17440.435 grad(E)=8.028 E(BOND)=663.987 E(ANGL)=289.902 | | E(DIHE)=2235.720 E(IMPR)=90.446 E(VDW )=1474.842 E(ELEC)=-22219.343 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=19.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17095.729 E(kin)=364.521 temperature=24.750 | | Etotal =-17460.251 grad(E)=7.795 E(BOND)=660.454 E(ANGL)=282.100 | | E(DIHE)=2233.146 E(IMPR)=88.275 E(VDW )=1503.158 E(ELEC)=-22251.844 | | E(HARM)=0.000 E(CDIH)=4.678 E(NCS )=0.000 E(NOE )=19.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.876 E(kin)=3.426 temperature=0.233 | | Etotal =9.103 grad(E)=0.079 E(BOND)=9.536 E(ANGL)=4.649 | | E(DIHE)=1.718 E(IMPR)=2.225 E(VDW )=25.488 E(ELEC)=33.292 | | E(HARM)=0.000 E(CDIH)=0.403 E(NCS )=0.000 E(NOE )=0.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17053.503 E(kin)=380.788 temperature=25.855 | | Etotal =-17434.291 grad(E)=7.999 E(BOND)=666.612 E(ANGL)=283.069 | | E(DIHE)=2233.670 E(IMPR)=89.123 E(VDW )=1533.525 E(ELEC)=-22264.337 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=19.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.504 E(kin)=25.590 temperature=1.737 | | Etotal =76.437 grad(E)=0.539 E(BOND)=14.313 E(ANGL)=12.246 | | E(DIHE)=2.668 E(IMPR)=3.339 E(VDW )=62.696 E(ELEC)=108.691 | | E(HARM)=0.000 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=0.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 22.16321 10.18017 15.17113 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 14823 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.435 grad(E)=8.028 E(BOND)=663.987 E(ANGL)=289.902 | | E(DIHE)=2235.720 E(IMPR)=90.446 E(VDW )=1474.842 E(ELEC)=-22219.343 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=19.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.314 grad(E)=7.733 E(BOND)=660.509 E(ANGL)=286.733 | | E(DIHE)=2235.700 E(IMPR)=89.473 E(VDW )=1474.752 E(ELEC)=-22219.461 | | E(HARM)=0.000 E(CDIH)=4.443 E(NCS )=0.000 E(NOE )=19.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17505.859 grad(E)=5.374 E(BOND)=633.881 E(ANGL)=264.082 | | E(DIHE)=2235.551 E(IMPR)=83.347 E(VDW )=1474.037 E(ELEC)=-22220.521 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=19.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17548.897 grad(E)=4.915 E(BOND)=606.534 E(ANGL)=250.088 | | E(DIHE)=2235.449 E(IMPR)=84.725 E(VDW )=1473.126 E(ELEC)=-22222.514 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=19.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17562.267 grad(E)=7.530 E(BOND)=587.161 E(ANGL)=246.004 | | E(DIHE)=2235.022 E(IMPR)=96.743 E(VDW )=1471.764 E(ELEC)=-22222.498 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=19.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17573.225 grad(E)=4.052 E(BOND)=592.518 E(ANGL)=246.710 | | E(DIHE)=2235.161 E(IMPR)=79.046 E(VDW )=1472.258 E(ELEC)=-22222.505 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=19.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17597.432 grad(E)=2.498 E(BOND)=581.022 E(ANGL)=239.812 | | E(DIHE)=2234.871 E(IMPR)=74.686 E(VDW )=1471.183 E(ELEC)=-22222.398 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=18.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17604.082 grad(E)=3.069 E(BOND)=577.370 E(ANGL)=236.437 | | E(DIHE)=2234.678 E(IMPR)=76.077 E(VDW )=1470.389 E(ELEC)=-22222.310 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=18.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17610.000 grad(E)=4.748 E(BOND)=574.572 E(ANGL)=232.746 | | E(DIHE)=2234.433 E(IMPR)=81.205 E(VDW )=1468.260 E(ELEC)=-22224.200 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=18.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17614.703 grad(E)=2.575 E(BOND)=574.741 E(ANGL)=233.558 | | E(DIHE)=2234.515 E(IMPR)=73.765 E(VDW )=1469.073 E(ELEC)=-22223.445 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=18.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.414 grad(E)=1.988 E(BOND)=571.866 E(ANGL)=230.848 | | E(DIHE)=2234.481 E(IMPR)=72.389 E(VDW )=1467.631 E(ELEC)=-22225.533 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=18.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17627.865 grad(E)=2.900 E(BOND)=571.088 E(ANGL)=229.601 | | E(DIHE)=2234.481 E(IMPR)=74.671 E(VDW )=1466.602 E(ELEC)=-22227.118 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=18.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17641.143 grad(E)=2.793 E(BOND)=570.329 E(ANGL)=226.439 | | E(DIHE)=2234.582 E(IMPR)=74.036 E(VDW )=1463.909 E(ELEC)=-22232.893 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=18.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17641.144 grad(E)=2.818 E(BOND)=570.348 E(ANGL)=226.427 | | E(DIHE)=2234.583 E(IMPR)=74.103 E(VDW )=1463.887 E(ELEC)=-22232.944 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=18.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17653.154 grad(E)=2.333 E(BOND)=570.998 E(ANGL)=224.034 | | E(DIHE)=2234.575 E(IMPR)=74.012 E(VDW )=1461.464 E(ELEC)=-22240.371 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=18.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17653.175 grad(E)=2.236 E(BOND)=570.867 E(ANGL)=224.056 | | E(DIHE)=2234.572 E(IMPR)=73.711 E(VDW )=1461.550 E(ELEC)=-22240.074 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=18.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17664.579 grad(E)=1.669 E(BOND)=570.625 E(ANGL)=221.875 | | E(DIHE)=2234.321 E(IMPR)=72.237 E(VDW )=1459.964 E(ELEC)=-22245.730 | | E(HARM)=0.000 E(CDIH)=4.103 E(NCS )=0.000 E(NOE )=18.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17668.494 grad(E)=2.481 E(BOND)=572.986 E(ANGL)=221.141 | | E(DIHE)=2234.121 E(IMPR)=73.958 E(VDW )=1458.605 E(ELEC)=-22251.486 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=18.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17682.843 grad(E)=2.948 E(BOND)=574.916 E(ANGL)=219.280 | | E(DIHE)=2233.546 E(IMPR)=75.612 E(VDW )=1456.740 E(ELEC)=-22265.238 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=18.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17682.901 grad(E)=2.768 E(BOND)=574.596 E(ANGL)=219.218 | | E(DIHE)=2233.575 E(IMPR)=75.030 E(VDW )=1456.818 E(ELEC)=-22264.421 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=18.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17689.982 grad(E)=3.817 E(BOND)=578.120 E(ANGL)=219.178 | | E(DIHE)=2233.272 E(IMPR)=78.970 E(VDW )=1456.176 E(ELEC)=-22278.096 | | E(HARM)=0.000 E(CDIH)=4.259 E(NCS )=0.000 E(NOE )=18.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17692.452 grad(E)=2.352 E(BOND)=575.960 E(ANGL)=218.660 | | E(DIHE)=2233.352 E(IMPR)=74.472 E(VDW )=1456.262 E(ELEC)=-22273.497 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=18.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17701.546 grad(E)=1.411 E(BOND)=576.453 E(ANGL)=217.341 | | E(DIHE)=2233.178 E(IMPR)=72.826 E(VDW )=1456.163 E(ELEC)=-22279.786 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=18.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17702.584 grad(E)=1.754 E(BOND)=577.732 E(ANGL)=217.198 | | E(DIHE)=2233.109 E(IMPR)=73.604 E(VDW )=1456.222 E(ELEC)=-22282.736 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=18.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.471 grad(E)=1.670 E(BOND)=577.367 E(ANGL)=215.871 | | E(DIHE)=2232.762 E(IMPR)=73.244 E(VDW )=1456.367 E(ELEC)=-22286.468 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=18.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-17708.482 grad(E)=1.745 E(BOND)=577.415 E(ANGL)=215.848 | | E(DIHE)=2232.747 E(IMPR)=73.377 E(VDW )=1456.380 E(ELEC)=-22286.641 | | E(HARM)=0.000 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=18.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17714.034 grad(E)=1.982 E(BOND)=576.059 E(ANGL)=214.856 | | E(DIHE)=2232.830 E(IMPR)=72.979 E(VDW )=1456.558 E(ELEC)=-22289.852 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=18.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.047 grad(E)=1.888 E(BOND)=576.070 E(ANGL)=214.871 | | E(DIHE)=2232.826 E(IMPR)=72.819 E(VDW )=1456.543 E(ELEC)=-22289.703 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=18.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17721.123 grad(E)=1.542 E(BOND)=573.912 E(ANGL)=214.349 | | E(DIHE)=2232.681 E(IMPR)=71.738 E(VDW )=1456.852 E(ELEC)=-22293.294 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=18.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17721.688 grad(E)=1.997 E(BOND)=573.598 E(ANGL)=214.524 | | E(DIHE)=2232.639 E(IMPR)=72.449 E(VDW )=1457.039 E(ELEC)=-22294.631 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=18.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17725.252 grad(E)=3.084 E(BOND)=571.935 E(ANGL)=215.247 | | E(DIHE)=2232.126 E(IMPR)=75.146 E(VDW )=1457.958 E(ELEC)=-22300.414 | | E(HARM)=0.000 E(CDIH)=4.177 E(NCS )=0.000 E(NOE )=18.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17726.670 grad(E)=1.889 E(BOND)=572.071 E(ANGL)=214.727 | | E(DIHE)=2232.297 E(IMPR)=72.347 E(VDW )=1457.574 E(ELEC)=-22298.405 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=18.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17731.876 grad(E)=1.136 E(BOND)=571.002 E(ANGL)=214.588 | | E(DIHE)=2231.985 E(IMPR)=71.421 E(VDW )=1458.232 E(ELEC)=-22301.839 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=18.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17732.025 grad(E)=1.311 E(BOND)=571.039 E(ANGL)=214.685 | | E(DIHE)=2231.926 E(IMPR)=71.716 E(VDW )=1458.388 E(ELEC)=-22302.526 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=18.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17735.726 grad(E)=1.015 E(BOND)=570.168 E(ANGL)=213.929 | | E(DIHE)=2231.817 E(IMPR)=71.090 E(VDW )=1458.830 E(ELEC)=-22304.296 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=18.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17736.605 grad(E)=1.488 E(BOND)=570.047 E(ANGL)=213.713 | | E(DIHE)=2231.744 E(IMPR)=71.590 E(VDW )=1459.227 E(ELEC)=-22305.672 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=18.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17740.287 grad(E)=2.190 E(BOND)=569.620 E(ANGL)=213.072 | | E(DIHE)=2231.579 E(IMPR)=72.564 E(VDW )=1460.175 E(ELEC)=-22309.951 | | E(HARM)=0.000 E(CDIH)=4.133 E(NCS )=0.000 E(NOE )=18.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17740.435 grad(E)=1.814 E(BOND)=569.581 E(ANGL)=213.094 | | E(DIHE)=2231.602 E(IMPR)=71.871 E(VDW )=1460.002 E(ELEC)=-22309.251 | | E(HARM)=0.000 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=18.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17745.764 grad(E)=1.118 E(BOND)=569.726 E(ANGL)=212.866 | | E(DIHE)=2231.393 E(IMPR)=70.850 E(VDW )=1460.940 E(ELEC)=-22314.092 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=18.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17746.731 grad(E)=1.417 E(BOND)=570.560 E(ANGL)=213.199 | | E(DIHE)=2231.276 E(IMPR)=71.288 E(VDW )=1461.644 E(ELEC)=-22317.198 | | E(HARM)=0.000 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=18.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-17751.132 grad(E)=1.443 E(BOND)=571.707 E(ANGL)=213.114 | | E(DIHE)=2231.004 E(IMPR)=71.510 E(VDW )=1462.750 E(ELEC)=-22323.696 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=18.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17751.225 grad(E)=1.669 E(BOND)=572.051 E(ANGL)=213.190 | | E(DIHE)=2230.962 E(IMPR)=71.921 E(VDW )=1462.956 E(ELEC)=-22324.785 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=18.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17754.892 grad(E)=1.770 E(BOND)=573.967 E(ANGL)=213.418 | | E(DIHE)=2230.952 E(IMPR)=71.991 E(VDW )=1464.501 E(ELEC)=-22332.165 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=18.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17755.020 grad(E)=1.472 E(BOND)=573.520 E(ANGL)=213.294 | | E(DIHE)=2230.951 E(IMPR)=71.549 E(VDW )=1464.243 E(ELEC)=-22331.023 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=18.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17758.457 grad(E)=1.223 E(BOND)=573.713 E(ANGL)=213.172 | | E(DIHE)=2230.966 E(IMPR)=71.092 E(VDW )=1465.414 E(ELEC)=-22335.143 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=18.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17758.559 grad(E)=1.441 E(BOND)=573.874 E(ANGL)=213.226 | | E(DIHE)=2230.973 E(IMPR)=71.372 E(VDW )=1465.670 E(ELEC)=-22335.984 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=18.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17761.757 grad(E)=1.454 E(BOND)=573.831 E(ANGL)=212.969 | | E(DIHE)=2230.697 E(IMPR)=71.261 E(VDW )=1467.382 E(ELEC)=-22340.039 | | E(HARM)=0.000 E(CDIH)=4.144 E(NCS )=0.000 E(NOE )=17.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.770 grad(E)=1.367 E(BOND)=573.789 E(ANGL)=212.959 | | E(DIHE)=2230.713 E(IMPR)=71.146 E(VDW )=1467.277 E(ELEC)=-22339.804 | | E(HARM)=0.000 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=18.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17764.927 grad(E)=1.075 E(BOND)=573.913 E(ANGL)=212.702 | | E(DIHE)=2230.359 E(IMPR)=70.835 E(VDW )=1468.898 E(ELEC)=-22343.689 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=17.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17764.956 grad(E)=1.179 E(BOND)=573.994 E(ANGL)=212.717 | | E(DIHE)=2230.324 E(IMPR)=70.984 E(VDW )=1469.078 E(ELEC)=-22344.099 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=17.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.793 grad(E)=1.123 E(BOND)=574.115 E(ANGL)=212.663 | | E(DIHE)=2230.063 E(IMPR)=70.912 E(VDW )=1470.524 E(ELEC)=-22348.173 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=17.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17767.909 grad(E)=1.369 E(BOND)=574.291 E(ANGL)=212.743 | | E(DIHE)=2230.002 E(IMPR)=71.217 E(VDW )=1470.896 E(ELEC)=-22349.177 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=17.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.621 grad(E)=1.341 E(BOND)=574.440 E(ANGL)=212.942 | | E(DIHE)=2229.787 E(IMPR)=70.937 E(VDW )=1472.972 E(ELEC)=-22353.875 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=18.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.640 grad(E)=1.235 E(BOND)=574.386 E(ANGL)=212.899 | | E(DIHE)=2229.802 E(IMPR)=70.815 E(VDW )=1472.810 E(ELEC)=-22353.521 | | E(HARM)=0.000 E(CDIH)=4.153 E(NCS )=0.000 E(NOE )=18.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.800 grad(E)=0.797 E(BOND)=573.410 E(ANGL)=212.513 | | E(DIHE)=2229.668 E(IMPR)=70.157 E(VDW )=1474.628 E(ELEC)=-22356.320 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=18.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17774.513 grad(E)=1.040 E(BOND)=573.226 E(ANGL)=212.599 | | E(DIHE)=2229.579 E(IMPR)=70.288 E(VDW )=1476.053 E(ELEC)=-22358.414 | | E(HARM)=0.000 E(CDIH)=4.087 E(NCS )=0.000 E(NOE )=18.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17777.172 grad(E)=1.124 E(BOND)=571.947 E(ANGL)=212.053 | | E(DIHE)=2229.360 E(IMPR)=70.348 E(VDW )=1478.572 E(ELEC)=-22361.612 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=18.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17777.175 grad(E)=1.087 E(BOND)=571.963 E(ANGL)=212.054 | | E(DIHE)=2229.366 E(IMPR)=70.304 E(VDW )=1478.488 E(ELEC)=-22361.509 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=18.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17777.687 grad(E)=2.195 E(BOND)=571.821 E(ANGL)=212.074 | | E(DIHE)=2229.326 E(IMPR)=71.789 E(VDW )=1481.142 E(ELEC)=-22366.135 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=18.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17778.649 grad(E)=1.114 E(BOND)=571.694 E(ANGL)=211.954 | | E(DIHE)=2229.340 E(IMPR)=70.266 E(VDW )=1479.938 E(ELEC)=-22364.070 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=18.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.564 grad(E)=0.750 E(BOND)=571.802 E(ANGL)=211.933 | | E(DIHE)=2229.379 E(IMPR)=69.881 E(VDW )=1481.563 E(ELEC)=-22367.417 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=18.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17780.754 grad(E)=0.959 E(BOND)=572.008 E(ANGL)=212.023 | | E(DIHE)=2229.401 E(IMPR)=70.062 E(VDW )=1482.273 E(ELEC)=-22368.849 | | E(HARM)=0.000 E(CDIH)=4.047 E(NCS )=0.000 E(NOE )=18.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.845 grad(E)=0.797 E(BOND)=572.235 E(ANGL)=211.969 | | E(DIHE)=2229.353 E(IMPR)=69.757 E(VDW )=1484.290 E(ELEC)=-22372.760 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=18.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17783.118 grad(E)=1.102 E(BOND)=572.571 E(ANGL)=212.084 | | E(DIHE)=2229.336 E(IMPR)=69.999 E(VDW )=1485.349 E(ELEC)=-22374.767 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=18.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17784.803 grad(E)=1.421 E(BOND)=573.398 E(ANGL)=211.801 | | E(DIHE)=2229.288 E(IMPR)=70.379 E(VDW )=1488.582 E(ELEC)=-22380.509 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=18.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17784.954 grad(E)=1.078 E(BOND)=573.121 E(ANGL)=211.791 | | E(DIHE)=2229.296 E(IMPR)=69.951 E(VDW )=1487.848 E(ELEC)=-22379.229 | | E(HARM)=0.000 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=18.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17787.014 grad(E)=0.820 E(BOND)=573.683 E(ANGL)=211.125 | | E(DIHE)=2229.243 E(IMPR)=69.766 E(VDW )=1490.289 E(ELEC)=-22383.354 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=18.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17787.071 grad(E)=0.959 E(BOND)=573.887 E(ANGL)=211.055 | | E(DIHE)=2229.235 E(IMPR)=69.905 E(VDW )=1490.778 E(ELEC)=-22384.163 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=18.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17788.541 grad(E)=1.131 E(BOND)=574.680 E(ANGL)=210.732 | | E(DIHE)=2229.286 E(IMPR)=69.984 E(VDW )=1493.227 E(ELEC)=-22388.640 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=18.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17788.563 grad(E)=1.004 E(BOND)=574.561 E(ANGL)=210.744 | | E(DIHE)=2229.280 E(IMPR)=69.856 E(VDW )=1492.958 E(ELEC)=-22388.156 | | E(HARM)=0.000 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=18.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17790.407 grad(E)=0.725 E(BOND)=575.261 E(ANGL)=210.778 | | E(DIHE)=2229.430 E(IMPR)=69.250 E(VDW )=1495.383 E(ELEC)=-22392.635 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=18.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17790.514 grad(E)=0.895 E(BOND)=575.606 E(ANGL)=210.866 | | E(DIHE)=2229.480 E(IMPR)=69.290 E(VDW )=1496.142 E(ELEC)=-22394.008 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=18.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17792.071 grad(E)=1.124 E(BOND)=575.735 E(ANGL)=210.956 | | E(DIHE)=2229.531 E(IMPR)=69.287 E(VDW )=1498.874 E(ELEC)=-22398.472 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=18.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17792.071 grad(E)=1.124 E(BOND)=575.735 E(ANGL)=210.956 | | E(DIHE)=2229.531 E(IMPR)=69.287 E(VDW )=1498.874 E(ELEC)=-22398.471 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=18.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17793.597 grad(E)=0.860 E(BOND)=575.731 E(ANGL)=210.960 | | E(DIHE)=2229.545 E(IMPR)=68.999 E(VDW )=1501.677 E(ELEC)=-22402.504 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=18.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0000 ----------------------- | Etotal =-17793.598 grad(E)=0.844 E(BOND)=575.725 E(ANGL)=210.957 | | E(DIHE)=2229.544 E(IMPR)=68.986 E(VDW )=1501.623 E(ELEC)=-22402.429 | | E(HARM)=0.000 E(CDIH)=3.815 E(NCS )=0.000 E(NOE )=18.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17794.945 grad(E)=0.625 E(BOND)=575.180 E(ANGL)=210.667 | | E(DIHE)=2229.537 E(IMPR)=68.786 E(VDW )=1503.124 E(ELEC)=-22404.290 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=18.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17795.604 grad(E)=0.923 E(BOND)=574.802 E(ANGL)=210.500 | | E(DIHE)=2229.538 E(IMPR)=69.019 E(VDW )=1505.178 E(ELEC)=-22406.782 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=18.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17796.594 grad(E)=1.442 E(BOND)=574.396 E(ANGL)=210.364 | | E(DIHE)=2229.311 E(IMPR)=69.652 E(VDW )=1508.860 E(ELEC)=-22411.369 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=18.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17796.935 grad(E)=0.905 E(BOND)=574.415 E(ANGL)=210.329 | | E(DIHE)=2229.383 E(IMPR)=68.990 E(VDW )=1507.606 E(ELEC)=-22409.830 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=18.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17798.339 grad(E)=0.707 E(BOND)=574.405 E(ANGL)=210.367 | | E(DIHE)=2229.260 E(IMPR)=68.900 E(VDW )=1510.023 E(ELEC)=-22413.413 | | E(HARM)=0.000 E(CDIH)=3.983 E(NCS )=0.000 E(NOE )=18.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17798.355 grad(E)=0.782 E(BOND)=574.442 E(ANGL)=210.398 | | E(DIHE)=2229.247 E(IMPR)=68.968 E(VDW )=1510.312 E(ELEC)=-22413.833 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=18.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17799.572 grad(E)=0.725 E(BOND)=574.572 E(ANGL)=210.442 | | E(DIHE)=2229.161 E(IMPR)=68.989 E(VDW )=1512.349 E(ELEC)=-22417.154 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=18.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17799.596 grad(E)=0.832 E(BOND)=574.632 E(ANGL)=210.475 | | E(DIHE)=2229.149 E(IMPR)=69.092 E(VDW )=1512.680 E(ELEC)=-22417.685 | | E(HARM)=0.000 E(CDIH)=3.940 E(NCS )=0.000 E(NOE )=18.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17800.695 grad(E)=0.913 E(BOND)=574.847 E(ANGL)=210.393 | | E(DIHE)=2228.897 E(IMPR)=69.363 E(VDW )=1515.136 E(ELEC)=-22421.414 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=18.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17800.710 grad(E)=0.816 E(BOND)=574.800 E(ANGL)=210.384 | | E(DIHE)=2228.922 E(IMPR)=69.256 E(VDW )=1514.882 E(ELEC)=-22421.033 | | E(HARM)=0.000 E(CDIH)=3.963 E(NCS )=0.000 E(NOE )=18.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17802.063 grad(E)=0.659 E(BOND)=574.806 E(ANGL)=210.073 | | E(DIHE)=2228.828 E(IMPR)=69.025 E(VDW )=1517.030 E(ELEC)=-22423.932 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=18.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17802.153 grad(E)=0.836 E(BOND)=574.901 E(ANGL)=210.034 | | E(DIHE)=2228.800 E(IMPR)=69.132 E(VDW )=1517.755 E(ELEC)=-22424.893 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=18.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17803.057 grad(E)=1.333 E(BOND)=575.137 E(ANGL)=209.873 | | E(DIHE)=2228.790 E(IMPR)=69.487 E(VDW )=1520.752 E(ELEC)=-22429.180 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=18.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17803.204 grad(E)=0.944 E(BOND)=575.010 E(ANGL)=209.872 | | E(DIHE)=2228.791 E(IMPR)=69.120 E(VDW )=1519.929 E(ELEC)=-22428.017 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=18.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.453 grad(E)=0.595 E(BOND)=575.400 E(ANGL)=209.893 | | E(DIHE)=2228.765 E(IMPR)=68.896 E(VDW )=1522.198 E(ELEC)=-22431.648 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=18.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17804.499 grad(E)=0.697 E(BOND)=575.553 E(ANGL)=209.936 | | E(DIHE)=2228.761 E(IMPR)=68.976 E(VDW )=1522.730 E(ELEC)=-22432.489 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=18.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.524 grad(E)=0.516 E(BOND)=575.936 E(ANGL)=209.836 | | E(DIHE)=2228.705 E(IMPR)=68.940 E(VDW )=1524.289 E(ELEC)=-22435.259 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=18.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-17805.778 grad(E)=0.742 E(BOND)=576.413 E(ANGL)=209.859 | | E(DIHE)=2228.664 E(IMPR)=69.179 E(VDW )=1525.556 E(ELEC)=-22437.480 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=18.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17806.753 grad(E)=1.032 E(BOND)=576.974 E(ANGL)=209.476 | | E(DIHE)=2228.525 E(IMPR)=69.576 E(VDW )=1528.391 E(ELEC)=-22441.693 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=18.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17806.812 grad(E)=0.821 E(BOND)=576.814 E(ANGL)=209.520 | | E(DIHE)=2228.550 E(IMPR)=69.345 E(VDW )=1527.840 E(ELEC)=-22440.884 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=18.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17807.937 grad(E)=0.720 E(BOND)=576.776 E(ANGL)=209.079 | | E(DIHE)=2228.476 E(IMPR)=69.304 E(VDW )=1530.141 E(ELEC)=-22443.656 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=18.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17807.946 grad(E)=0.786 E(BOND)=576.794 E(ANGL)=209.051 | | E(DIHE)=2228.470 E(IMPR)=69.360 E(VDW )=1530.369 E(ELEC)=-22443.927 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=18.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17809.127 grad(E)=0.690 E(BOND)=576.497 E(ANGL)=208.860 | | E(DIHE)=2228.432 E(IMPR)=69.156 E(VDW )=1532.644 E(ELEC)=-22446.619 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=18.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17809.150 grad(E)=0.789 E(BOND)=576.488 E(ANGL)=208.855 | | E(DIHE)=2228.428 E(IMPR)=69.217 E(VDW )=1533.007 E(ELEC)=-22447.043 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=18.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-17810.118 grad(E)=0.923 E(BOND)=576.494 E(ANGL)=208.960 | | E(DIHE)=2228.374 E(IMPR)=69.300 E(VDW )=1535.575 E(ELEC)=-22450.757 | | E(HARM)=0.000 E(CDIH)=3.935 E(NCS )=0.000 E(NOE )=18.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17810.156 grad(E)=0.761 E(BOND)=576.454 E(ANGL)=208.918 | | E(DIHE)=2228.381 E(IMPR)=69.160 E(VDW )=1535.150 E(ELEC)=-22450.150 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=18.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17811.285 grad(E)=0.543 E(BOND)=576.671 E(ANGL)=209.099 | | E(DIHE)=2228.317 E(IMPR)=68.874 E(VDW )=1537.087 E(ELEC)=-22453.313 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=17.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17811.336 grad(E)=0.654 E(BOND)=576.795 E(ANGL)=209.189 | | E(DIHE)=2228.302 E(IMPR)=68.920 E(VDW )=1537.595 E(ELEC)=-22454.131 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=17.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17812.186 grad(E)=0.848 E(BOND)=576.765 E(ANGL)=209.106 | | E(DIHE)=2228.293 E(IMPR)=69.056 E(VDW )=1539.485 E(ELEC)=-22456.824 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=17.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17812.186 grad(E)=0.831 E(BOND)=576.761 E(ANGL)=209.105 | | E(DIHE)=2228.293 E(IMPR)=69.043 E(VDW )=1539.448 E(ELEC)=-22456.771 | | E(HARM)=0.000 E(CDIH)=4.007 E(NCS )=0.000 E(NOE )=17.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17812.979 grad(E)=0.698 E(BOND)=576.732 E(ANGL)=208.964 | | E(DIHE)=2228.316 E(IMPR)=69.043 E(VDW )=1541.371 E(ELEC)=-22459.255 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=17.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17812.983 grad(E)=0.650 E(BOND)=576.724 E(ANGL)=208.966 | | E(DIHE)=2228.314 E(IMPR)=69.008 E(VDW )=1541.246 E(ELEC)=-22459.096 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=17.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17813.769 grad(E)=0.478 E(BOND)=576.569 E(ANGL)=208.769 | | E(DIHE)=2228.324 E(IMPR)=68.945 E(VDW )=1542.384 E(ELEC)=-22460.584 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=17.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.251 grad(E)=0.675 E(BOND)=576.582 E(ANGL)=208.619 | | E(DIHE)=2228.348 E(IMPR)=69.147 E(VDW )=1544.232 E(ELEC)=-22462.966 | | E(HARM)=0.000 E(CDIH)=3.896 E(NCS )=0.000 E(NOE )=17.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17815.143 grad(E)=1.018 E(BOND)=577.291 E(ANGL)=208.790 | | E(DIHE)=2228.308 E(IMPR)=69.355 E(VDW )=1547.317 E(ELEC)=-22468.038 | | E(HARM)=0.000 E(CDIH)=3.937 E(NCS )=0.000 E(NOE )=17.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= -0.0001 ----------------------- | Etotal =-17815.229 grad(E)=0.771 E(BOND)=577.064 E(ANGL)=208.708 | | E(DIHE)=2228.315 E(IMPR)=69.140 E(VDW )=1546.607 E(ELEC)=-22466.883 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=17.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.035 grad(E)=0.839 E(BOND)=577.766 E(ANGL)=208.889 | | E(DIHE)=2228.273 E(IMPR)=69.110 E(VDW )=1549.001 E(ELEC)=-22470.949 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=17.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17816.061 grad(E)=0.704 E(BOND)=577.632 E(ANGL)=208.844 | | E(DIHE)=2228.279 E(IMPR)=69.021 E(VDW )=1548.641 E(ELEC)=-22470.343 | | E(HARM)=0.000 E(CDIH)=3.951 E(NCS )=0.000 E(NOE )=17.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17816.980 grad(E)=0.487 E(BOND)=577.940 E(ANGL)=208.787 | | E(DIHE)=2228.202 E(IMPR)=68.853 E(VDW )=1550.350 E(ELEC)=-22473.024 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=17.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17817.101 grad(E)=0.641 E(BOND)=578.193 E(ANGL)=208.819 | | E(DIHE)=2228.167 E(IMPR)=68.944 E(VDW )=1551.240 E(ELEC)=-22474.403 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=17.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-17818.059 grad(E)=0.673 E(BOND)=578.149 E(ANGL)=208.585 | | E(DIHE)=2228.150 E(IMPR)=68.837 E(VDW )=1553.403 E(ELEC)=-22477.195 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=18.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17818.071 grad(E)=0.751 E(BOND)=578.171 E(ANGL)=208.574 | | E(DIHE)=2228.149 E(IMPR)=68.879 E(VDW )=1553.668 E(ELEC)=-22477.532 | | E(HARM)=0.000 E(CDIH)=3.981 E(NCS )=0.000 E(NOE )=18.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.760 grad(E)=0.865 E(BOND)=578.297 E(ANGL)=208.549 | | E(DIHE)=2227.936 E(IMPR)=68.965 E(VDW )=1556.122 E(ELEC)=-22480.718 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=18.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17818.823 grad(E)=0.649 E(BOND)=578.228 E(ANGL)=208.530 | | E(DIHE)=2227.982 E(IMPR)=68.802 E(VDW )=1555.568 E(ELEC)=-22480.006 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=18.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17819.594 grad(E)=0.526 E(BOND)=578.298 E(ANGL)=208.578 | | E(DIHE)=2227.847 E(IMPR)=68.796 E(VDW )=1557.027 E(ELEC)=-22482.217 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=18.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.721 grad(E)=0.745 E(BOND)=578.427 E(ANGL)=208.665 | | E(DIHE)=2227.767 E(IMPR)=68.969 E(VDW )=1557.916 E(ELEC)=-22483.551 | | E(HARM)=0.000 E(CDIH)=3.954 E(NCS )=0.000 E(NOE )=18.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17820.392 grad(E)=0.865 E(BOND)=578.631 E(ANGL)=208.897 | | E(DIHE)=2227.730 E(IMPR)=69.091 E(VDW )=1560.280 E(ELEC)=-22487.112 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=18.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17820.438 grad(E)=0.674 E(BOND)=578.560 E(ANGL)=208.829 | | E(DIHE)=2227.737 E(IMPR)=68.941 E(VDW )=1559.799 E(ELEC)=-22486.394 | | E(HARM)=0.000 E(CDIH)=3.939 E(NCS )=0.000 E(NOE )=18.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17821.278 grad(E)=0.480 E(BOND)=578.359 E(ANGL)=208.700 | | E(DIHE)=2227.714 E(IMPR)=68.847 E(VDW )=1561.359 E(ELEC)=-22488.336 | | E(HARM)=0.000 E(CDIH)=3.925 E(NCS )=0.000 E(NOE )=18.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17821.468 grad(E)=0.672 E(BOND)=578.343 E(ANGL)=208.683 | | E(DIHE)=2227.699 E(IMPR)=68.974 E(VDW )=1562.544 E(ELEC)=-22489.793 | | E(HARM)=0.000 E(CDIH)=3.921 E(NCS )=0.000 E(NOE )=18.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.804 grad(E)=1.166 E(BOND)=578.081 E(ANGL)=208.401 | | E(DIHE)=2227.648 E(IMPR)=69.396 E(VDW )=1565.218 E(ELEC)=-22492.657 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=18.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17822.076 grad(E)=0.647 E(BOND)=578.117 E(ANGL)=208.471 | | E(DIHE)=2227.666 E(IMPR)=68.945 E(VDW )=1564.140 E(ELEC)=-22491.513 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=18.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17822.816 grad(E)=0.451 E(BOND)=577.907 E(ANGL)=208.198 | | E(DIHE)=2227.671 E(IMPR)=68.772 E(VDW )=1565.556 E(ELEC)=-22493.030 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=18.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17822.886 grad(E)=0.581 E(BOND)=577.886 E(ANGL)=208.126 | | E(DIHE)=2227.675 E(IMPR)=68.818 E(VDW )=1566.151 E(ELEC)=-22493.659 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=18.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17823.705 grad(E)=0.476 E(BOND)=577.960 E(ANGL)=208.059 | | E(DIHE)=2227.650 E(IMPR)=68.726 E(VDW )=1567.717 E(ELEC)=-22495.957 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=18.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17823.769 grad(E)=0.614 E(BOND)=578.051 E(ANGL)=208.074 | | E(DIHE)=2227.643 E(IMPR)=68.813 E(VDW )=1568.298 E(ELEC)=-22496.799 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=18.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17824.448 grad(E)=0.848 E(BOND)=578.396 E(ANGL)=208.113 | | E(DIHE)=2227.586 E(IMPR)=68.985 E(VDW )=1570.528 E(ELEC)=-22500.242 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=18.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= -0.0001 ----------------------- | Etotal =-17824.486 grad(E)=0.679 E(BOND)=578.294 E(ANGL)=208.081 | | E(DIHE)=2227.596 E(IMPR)=68.855 E(VDW )=1570.106 E(ELEC)=-22499.596 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=18.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17825.094 grad(E)=0.714 E(BOND)=578.536 E(ANGL)=208.081 | | E(DIHE)=2227.489 E(IMPR)=68.936 E(VDW )=1571.971 E(ELEC)=-22502.308 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=18.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17825.109 grad(E)=0.613 E(BOND)=578.486 E(ANGL)=208.070 | | E(DIHE)=2227.503 E(IMPR)=68.863 E(VDW )=1571.723 E(ELEC)=-22501.951 | | E(HARM)=0.000 E(CDIH)=3.932 E(NCS )=0.000 E(NOE )=18.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17825.748 grad(E)=0.512 E(BOND)=578.510 E(ANGL)=207.919 | | E(DIHE)=2227.471 E(IMPR)=68.806 E(VDW )=1573.028 E(ELEC)=-22503.673 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=18.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17825.795 grad(E)=0.657 E(BOND)=578.561 E(ANGL)=207.894 | | E(DIHE)=2227.460 E(IMPR)=68.887 E(VDW )=1573.494 E(ELEC)=-22504.282 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=18.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.386 grad(E)=0.644 E(BOND)=578.743 E(ANGL)=207.624 | | E(DIHE)=2227.512 E(IMPR)=68.832 E(VDW )=1575.274 E(ELEC)=-22506.533 | | E(HARM)=0.000 E(CDIH)=3.889 E(NCS )=0.000 E(NOE )=18.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17826.397 grad(E)=0.561 E(BOND)=578.705 E(ANGL)=207.647 | | E(DIHE)=2227.505 E(IMPR)=68.785 E(VDW )=1575.057 E(ELEC)=-22506.261 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=18.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17827.027 grad(E)=0.401 E(BOND)=578.841 E(ANGL)=207.444 | | E(DIHE)=2227.485 E(IMPR)=68.757 E(VDW )=1576.238 E(ELEC)=-22507.922 | | E(HARM)=0.000 E(CDIH)=3.853 E(NCS )=0.000 E(NOE )=18.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-17827.177 grad(E)=0.562 E(BOND)=579.061 E(ANGL)=207.354 | | E(DIHE)=2227.473 E(IMPR)=68.875 E(VDW )=1577.169 E(ELEC)=-22509.216 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=18.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17827.350 grad(E)=1.129 E(BOND)=579.486 E(ANGL)=207.485 | | E(DIHE)=2227.399 E(IMPR)=69.322 E(VDW )=1579.298 E(ELEC)=-22512.400 | | E(HARM)=0.000 E(CDIH)=3.778 E(NCS )=0.000 E(NOE )=18.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17827.615 grad(E)=0.586 E(BOND)=579.250 E(ANGL)=207.395 | | E(DIHE)=2227.429 E(IMPR)=68.879 E(VDW )=1578.363 E(ELEC)=-22511.011 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=18.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17828.217 grad(E)=0.386 E(BOND)=579.345 E(ANGL)=207.583 | | E(DIHE)=2227.344 E(IMPR)=68.701 E(VDW )=1579.521 E(ELEC)=-22512.765 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=18.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17828.313 grad(E)=0.505 E(BOND)=579.484 E(ANGL)=207.744 | | E(DIHE)=2227.295 E(IMPR)=68.709 E(VDW )=1580.210 E(ELEC)=-22513.797 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=18.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17828.998 grad(E)=0.396 E(BOND)=579.358 E(ANGL)=207.530 | | E(DIHE)=2227.315 E(IMPR)=68.595 E(VDW )=1581.497 E(ELEC)=-22515.298 | | E(HARM)=0.000 E(CDIH)=3.783 E(NCS )=0.000 E(NOE )=18.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17829.079 grad(E)=0.532 E(BOND)=579.376 E(ANGL)=207.477 | | E(DIHE)=2227.327 E(IMPR)=68.646 E(VDW )=1582.122 E(ELEC)=-22516.017 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=18.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0004 ----------------------- | Etotal =-17829.671 grad(E)=0.743 E(BOND)=579.150 E(ANGL)=206.981 | | E(DIHE)=2227.336 E(IMPR)=68.854 E(VDW )=1583.976 E(ELEC)=-22517.923 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=18.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17829.704 grad(E)=0.597 E(BOND)=579.158 E(ANGL)=207.050 | | E(DIHE)=2227.333 E(IMPR)=68.737 E(VDW )=1583.629 E(ELEC)=-22517.571 | | E(HARM)=0.000 E(CDIH)=3.789 E(NCS )=0.000 E(NOE )=18.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.174 grad(E)=0.720 E(BOND)=579.125 E(ANGL)=206.858 | | E(DIHE)=2227.358 E(IMPR)=68.934 E(VDW )=1585.128 E(ELEC)=-22519.551 | | E(HARM)=0.000 E(CDIH)=3.814 E(NCS )=0.000 E(NOE )=18.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17830.205 grad(E)=0.566 E(BOND)=579.109 E(ANGL)=206.882 | | E(DIHE)=2227.353 E(IMPR)=68.814 E(VDW )=1584.830 E(ELEC)=-22519.162 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=18.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17830.769 grad(E)=0.443 E(BOND)=579.232 E(ANGL)=206.972 | | E(DIHE)=2227.341 E(IMPR)=68.766 E(VDW )=1585.864 E(ELEC)=-22520.944 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=18.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17830.806 grad(E)=0.558 E(BOND)=579.312 E(ANGL)=207.025 | | E(DIHE)=2227.338 E(IMPR)=68.828 E(VDW )=1586.203 E(ELEC)=-22521.523 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=18.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17831.178 grad(E)=0.769 E(BOND)=579.668 E(ANGL)=207.187 | | E(DIHE)=2227.247 E(IMPR)=68.975 E(VDW )=1587.463 E(ELEC)=-22523.765 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=18.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17831.234 grad(E)=0.546 E(BOND)=579.547 E(ANGL)=207.129 | | E(DIHE)=2227.271 E(IMPR)=68.828 E(VDW )=1587.127 E(ELEC)=-22523.172 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=18.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17831.759 grad(E)=0.399 E(BOND)=579.698 E(ANGL)=207.127 | | E(DIHE)=2227.237 E(IMPR)=68.766 E(VDW )=1587.925 E(ELEC)=-22524.553 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=18.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17831.806 grad(E)=0.514 E(BOND)=579.807 E(ANGL)=207.156 | | E(DIHE)=2227.224 E(IMPR)=68.821 E(VDW )=1588.250 E(ELEC)=-22525.109 | | E(HARM)=0.000 E(CDIH)=3.860 E(NCS )=0.000 E(NOE )=18.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17832.229 grad(E)=0.657 E(BOND)=579.813 E(ANGL)=207.082 | | E(DIHE)=2227.239 E(IMPR)=68.881 E(VDW )=1589.149 E(ELEC)=-22526.414 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=18.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17832.243 grad(E)=0.551 E(BOND)=579.797 E(ANGL)=207.082 | | E(DIHE)=2227.236 E(IMPR)=68.822 E(VDW )=1589.011 E(ELEC)=-22526.216 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=18.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.769 grad(E)=0.372 E(BOND)=579.829 E(ANGL)=207.119 | | E(DIHE)=2227.196 E(IMPR)=68.742 E(VDW )=1589.704 E(ELEC)=-22527.371 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=18.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 658825 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17832.793 grad(E)=0.445 E(BOND)=579.871 E(ANGL)=207.149 | | E(DIHE)=2227.186 E(IMPR)=68.775 E(VDW )=1589.887 E(ELEC)=-22527.672 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=18.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17833.268 grad(E)=0.365 E(BOND)=580.158 E(ANGL)=207.301 | | E(DIHE)=2227.135 E(IMPR)=68.723 E(VDW )=1590.382 E(ELEC)=-22528.980 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=18.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17833.319 grad(E)=0.489 E(BOND)=580.335 E(ANGL)=207.399 | | E(DIHE)=2227.113 E(IMPR)=68.776 E(VDW )=1590.606 E(ELEC)=-22529.565 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=18.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17833.599 grad(E)=0.821 E(BOND)=580.676 E(ANGL)=207.512 | | E(DIHE)=2227.072 E(IMPR)=68.982 E(VDW )=1591.312 E(ELEC)=-22531.183 | | E(HARM)=0.000 E(CDIH)=3.838 E(NCS )=0.000 E(NOE )=18.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-17833.677 grad(E)=0.538 E(BOND)=580.539 E(ANGL)=207.458 | | E(DIHE)=2227.084 E(IMPR)=68.801 E(VDW )=1591.086 E(ELEC)=-22530.670 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=18.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17834.127 grad(E)=0.391 E(BOND)=580.511 E(ANGL)=207.369 | | E(DIHE)=2227.115 E(IMPR)=68.738 E(VDW )=1591.575 E(ELEC)=-22531.472 | | E(HARM)=0.000 E(CDIH)=3.839 E(NCS )=0.000 E(NOE )=18.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17834.158 grad(E)=0.490 E(BOND)=580.532 E(ANGL)=207.358 | | E(DIHE)=2227.127 E(IMPR)=68.785 E(VDW )=1591.744 E(ELEC)=-22531.745 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=18.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17834.598 grad(E)=0.481 E(BOND)=580.309 E(ANGL)=207.145 | | E(DIHE)=2227.209 E(IMPR)=68.723 E(VDW )=1592.283 E(ELEC)=-22532.314 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=18.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17834.602 grad(E)=0.529 E(BOND)=580.294 E(ANGL)=207.128 | | E(DIHE)=2227.218 E(IMPR)=68.742 E(VDW )=1592.341 E(ELEC)=-22532.374 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=18.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.024 grad(E)=0.520 E(BOND)=580.220 E(ANGL)=206.957 | | E(DIHE)=2227.216 E(IMPR)=68.773 E(VDW )=1592.888 E(ELEC)=-22533.125 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=18.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.025 grad(E)=0.495 E(BOND)=580.219 E(ANGL)=206.962 | | E(DIHE)=2227.216 E(IMPR)=68.759 E(VDW )=1592.862 E(ELEC)=-22533.090 | | E(HARM)=0.000 E(CDIH)=3.830 E(NCS )=0.000 E(NOE )=18.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.457 grad(E)=0.410 E(BOND)=580.403 E(ANGL)=206.870 | | E(DIHE)=2227.179 E(IMPR)=68.767 E(VDW )=1593.303 E(ELEC)=-22534.029 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=18.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.471 grad(E)=0.486 E(BOND)=580.460 E(ANGL)=206.863 | | E(DIHE)=2227.172 E(IMPR)=68.814 E(VDW )=1593.398 E(ELEC)=-22534.226 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=18.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.883 grad(E)=0.518 E(BOND)=580.660 E(ANGL)=206.808 | | E(DIHE)=2227.183 E(IMPR)=68.863 E(VDW )=1593.901 E(ELEC)=-22535.356 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=18.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17835.883 grad(E)=0.497 E(BOND)=580.649 E(ANGL)=206.808 | | E(DIHE)=2227.182 E(IMPR)=68.851 E(VDW )=1593.880 E(ELEC)=-22535.312 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=18.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17836.361 grad(E)=0.363 E(BOND)=580.521 E(ANGL)=206.706 | | E(DIHE)=2227.202 E(IMPR)=68.784 E(VDW )=1594.375 E(ELEC)=-22536.014 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=18.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17836.373 grad(E)=0.420 E(BOND)=580.519 E(ANGL)=206.699 | | E(DIHE)=2227.207 E(IMPR)=68.811 E(VDW )=1594.469 E(ELEC)=-22536.145 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=18.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-17836.823 grad(E)=0.335 E(BOND)=580.116 E(ANGL)=206.647 | | E(DIHE)=2227.162 E(IMPR)=68.693 E(VDW )=1594.811 E(ELEC)=-22536.315 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=18.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17836.863 grad(E)=0.438 E(BOND)=580.001 E(ANGL)=206.654 | | E(DIHE)=2227.145 E(IMPR)=68.704 E(VDW )=1594.950 E(ELEC)=-22536.381 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=18.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17837.136 grad(E)=0.730 E(BOND)=580.046 E(ANGL)=206.731 | | E(DIHE)=2226.963 E(IMPR)=68.933 E(VDW )=1595.277 E(ELEC)=-22537.118 | | E(HARM)=0.000 E(CDIH)=3.816 E(NCS )=0.000 E(NOE )=18.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17837.203 grad(E)=0.488 E(BOND)=580.004 E(ANGL)=206.690 | | E(DIHE)=2227.018 E(IMPR)=68.763 E(VDW )=1595.175 E(ELEC)=-22536.893 | | E(HARM)=0.000 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=18.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.573 grad(E)=0.415 E(BOND)=580.280 E(ANGL)=206.790 | | E(DIHE)=2226.937 E(IMPR)=68.775 E(VDW )=1595.336 E(ELEC)=-22537.702 | | E(HARM)=0.000 E(CDIH)=3.805 E(NCS )=0.000 E(NOE )=18.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17837.576 grad(E)=0.453 E(BOND)=580.315 E(ANGL)=206.805 | | E(DIHE)=2226.930 E(IMPR)=68.796 E(VDW )=1595.353 E(ELEC)=-22537.782 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=18.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.919 grad(E)=0.451 E(BOND)=580.549 E(ANGL)=206.925 | | E(DIHE)=2226.945 E(IMPR)=68.753 E(VDW )=1595.491 E(ELEC)=-22538.568 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=18.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17837.921 grad(E)=0.480 E(BOND)=580.569 E(ANGL)=206.936 | | E(DIHE)=2226.946 E(IMPR)=68.764 E(VDW )=1595.501 E(ELEC)=-22538.621 | | E(HARM)=0.000 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=18.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17838.265 grad(E)=0.427 E(BOND)=580.621 E(ANGL)=207.021 | | E(DIHE)=2226.964 E(IMPR)=68.734 E(VDW )=1595.616 E(ELEC)=-22539.191 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=18.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17838.265 grad(E)=0.427 E(BOND)=580.621 E(ANGL)=207.021 | | E(DIHE)=2226.964 E(IMPR)=68.734 E(VDW )=1595.616 E(ELEC)=-22539.191 | | E(HARM)=0.000 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=18.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17838.623 grad(E)=0.337 E(BOND)=580.474 E(ANGL)=206.863 | | E(DIHE)=2226.959 E(IMPR)=68.756 E(VDW )=1595.622 E(ELEC)=-22539.238 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=18.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17838.663 grad(E)=0.451 E(BOND)=580.442 E(ANGL)=206.812 | | E(DIHE)=2226.958 E(IMPR)=68.829 E(VDW )=1595.627 E(ELEC)=-22539.259 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=18.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17838.888 grad(E)=0.663 E(BOND)=580.433 E(ANGL)=206.549 | | E(DIHE)=2227.020 E(IMPR)=69.028 E(VDW )=1595.537 E(ELEC)=-22539.320 | | E(HARM)=0.000 E(CDIH)=3.758 E(NCS )=0.000 E(NOE )=18.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17838.940 grad(E)=0.442 E(BOND)=580.416 E(ANGL)=206.616 | | E(DIHE)=2227.001 E(IMPR)=68.882 E(VDW )=1595.563 E(ELEC)=-22539.303 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=18.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17839.309 grad(E)=0.284 E(BOND)=580.482 E(ANGL)=206.514 | | E(DIHE)=2227.050 E(IMPR)=68.809 E(VDW )=1595.480 E(ELEC)=-22539.486 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=18.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17839.374 grad(E)=0.370 E(BOND)=580.580 E(ANGL)=206.484 | | E(DIHE)=2227.081 E(IMPR)=68.832 E(VDW )=1595.431 E(ELEC)=-22539.599 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=18.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17839.731 grad(E)=0.393 E(BOND)=580.532 E(ANGL)=206.696 | | E(DIHE)=2227.066 E(IMPR)=68.770 E(VDW )=1595.296 E(ELEC)=-22539.891 | | E(HARM)=0.000 E(CDIH)=3.753 E(NCS )=0.000 E(NOE )=18.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-17839.741 grad(E)=0.468 E(BOND)=580.541 E(ANGL)=206.753 | | E(DIHE)=2227.063 E(IMPR)=68.785 E(VDW )=1595.269 E(ELEC)=-22539.950 | | E(HARM)=0.000 E(CDIH)=3.757 E(NCS )=0.000 E(NOE )=18.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17839.906 grad(E)=0.655 E(BOND)=580.607 E(ANGL)=206.999 | | E(DIHE)=2226.991 E(IMPR)=68.882 E(VDW )=1594.999 E(ELEC)=-22540.161 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=17.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17839.978 grad(E)=0.388 E(BOND)=580.563 E(ANGL)=206.897 | | E(DIHE)=2227.016 E(IMPR)=68.755 E(VDW )=1595.093 E(ELEC)=-22540.087 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=18.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0001 ----------------------- | Etotal =-17840.235 grad(E)=0.285 E(BOND)=580.559 E(ANGL)=206.784 | | E(DIHE)=2226.991 E(IMPR)=68.765 E(VDW )=1594.903 E(ELEC)=-22539.987 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=17.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0002 ----------------------- | Etotal =-17840.363 grad(E)=0.420 E(BOND)=580.628 E(ANGL)=206.680 | | E(DIHE)=2226.957 E(IMPR)=68.865 E(VDW )=1594.648 E(ELEC)=-22539.847 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=17.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 0.000000E+00 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.092 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.597 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.147 E(NOE)= 1.082 ========== spectrum 1 restraint 76 ========== set-i-atoms 56 LYS HN set-j-atoms 56 LYS HB2 R= 3.594 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.174 E(NOE)= 1.509 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.974 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.144 E(NOE)= 1.042 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.559 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 559 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.898 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.108 E(NOE)= 0.583 ========== spectrum 1 restraint 632 ========== set-i-atoms 55 LYS HN set-j-atoms 55 LYS HB2 R= 3.741 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.131 E(NOE)= 0.859 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.333 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.103 E(NOE)= 0.526 ========== spectrum 1 restraint 847 ========== set-i-atoms 55 LYS HN set-j-atoms 61 VAL HG21 61 VAL HG22 61 VAL HG23 R= 5.248 NOE= 0.00 (- 0.00/+ 5.13) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 978 ========== set-i-atoms 14 ILE HN set-j-atoms 23 GLU HB1 23 GLU HB2 R= 6.349 NOE= 0.00 (- 0.00/+ 6.22) Delta= -0.129 E(NOE)= 0.834 ========== spectrum 1 restraint 1067 ========== set-i-atoms 33 PRO HD1 set-j-atoms 56 LYS HE1 R= 6.709 NOE= 0.00 (- 0.00/+ 6.60) Delta= -0.109 E(NOE)= 0.591 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 11 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 11 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 11.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.164586E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.656 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.656009 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 8 N | 8 CA ) 1.404 1.458 -0.054 0.736 250.000 ( 33 C | 34 N ) 1.279 1.329 -0.050 0.638 250.000 ( 55 N | 55 CA ) 1.394 1.458 -0.064 1.024 250.000 ( 56 N | 56 CA ) 1.395 1.458 -0.063 1.007 250.000 ( 95 CA | 95 CB ) 1.595 1.540 0.055 0.768 250.000 ( 96 CA | 96 CB ) 1.595 1.540 0.055 0.753 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188401E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 48 HH11| 48 NH1 | 48 HH12) 114.819 120.002 -5.183 0.409 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.849 120.002 -5.153 0.404 50.000 ( 54 C | 55 N | 55 HN ) 124.803 119.249 5.554 0.470 50.000 ( 56 HN | 56 N | 56 CA ) 113.973 119.237 -5.264 0.422 50.000 ( 55 C | 56 N | 56 HN ) 124.406 119.249 5.157 0.405 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.991 120.002 -5.011 0.382 50.000 ( 71 HB | 71 CB | 71 CG1 ) 102.123 108.128 -6.005 0.549 50.000 ( 83 N | 83 CA | 83 CB ) 116.505 110.476 6.029 2.768 250.000 ( 89 N | 89 CA | 89 C ) 105.425 111.140 -5.714 2.487 250.000 ( 95 HB | 95 CB | 95 CG2 ) 102.662 108.128 -5.466 0.455 50.000 ( 101 N | 101 CA | 101 C ) 105.792 111.140 -5.348 2.178 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 11 RMS deviation= 1.019 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.01947 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 11.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 171.172 180.000 8.828 2.374 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 167.587 180.000 12.413 4.693 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.707 180.000 -6.293 1.207 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 168.441 180.000 11.559 4.070 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 173.018 180.000 6.982 1.485 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 170.783 180.000 9.217 2.588 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.832 180.000 7.168 1.565 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -174.509 180.000 -5.491 0.918 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.587 180.000 8.413 2.156 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -174.660 180.000 -5.340 0.869 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.470 180.000 -7.530 1.727 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.192 180.000 -8.808 2.363 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 171.803 180.000 8.197 2.047 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -172.973 180.000 -7.027 1.504 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 168.491 180.000 11.509 4.035 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 174.919 180.000 5.081 0.786 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 16 RMS deviation= 1.421 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.42125 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 16.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4941 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4941 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 172483 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3384.521 grad(E)=2.606 E(BOND)=53.879 E(ANGL)=163.380 | | E(DIHE)=445.391 E(IMPR)=68.865 E(VDW )=-489.372 E(ELEC)=-3648.371 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=17.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4941 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_5.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4941 current= 0 HEAP: maximum use= 2481779 current use= 822672 X-PLOR: total CPU time= 909.1900 s X-PLOR: entry time at 09:06:25 28-Dec-04 X-PLOR: exit time at 09:21:35 28-Dec-04