==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 27-OCT-04 1XV3 . COMPND 2 MOLECULE: PENAEIDIN-4D; . SOURCE 2 SYNTHETIC: YES; . AUTHOR B.J.CUTHBERTSON,Y.YANG,E.E.BULLESBACH,E.BACHERE,P.S.GROSS, . 47 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4975.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 15 31.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 3 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 8 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 1 A H 0 0 229 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.3 18.2 18.9 3.9 2 2 A S - 0 0 117 1,-0.1 2,-0.1 2,-0.0 0, 0.0 0.980 360.0-171.4 52.4 65.8 22.0 18.9 3.2 3 3 A S - 0 0 114 1,-0.1 -1,-0.1 3,-0.0 3,-0.1 -0.432 19.9-137.3 -84.7 163.1 22.6 15.3 4.2 4 4 A G - 0 0 74 1,-0.1 2,-0.3 -2,-0.1 -1,-0.1 0.865 55.1 -57.9 -84.4 -92.0 26.1 13.8 4.5 5 5 A Y + 0 0 170 2,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.934 49.9 171.5-160.6 134.4 26.4 10.3 2.9 6 6 A T + 0 0 116 -2,-0.3 -3,-0.0 -3,-0.1 0, 0.0 -0.984 8.2 162.9-147.7 134.0 24.6 6.9 3.4 7 7 A R + 0 0 191 -2,-0.3 3,-0.1 2,-0.0 2,-0.0 -0.432 14.5 174.4-152.6 72.7 24.7 3.6 1.4 8 8 A P - 0 0 102 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.304 46.6 -79.3 -75.8 162.1 23.3 0.6 3.4 9 9 A L - 0 0 180 -2,-0.0 2,-0.4 1,-0.0 -2,-0.0 -0.287 51.4-165.6 -60.7 145.2 22.9 -2.8 1.7 10 10 A R - 0 0 239 -3,-0.1 -1,-0.0 0, 0.0 -3,-0.0 -0.996 15.4-125.0-138.9 138.0 19.8 -3.1 -0.5 11 11 A K - 0 0 152 -2,-0.4 3,-0.1 1,-0.1 0, 0.0 -0.313 31.4-110.0 -75.2 163.4 17.9 -6.2 -2.0 12 12 A P - 0 0 102 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.069 64.9 -39.2 -78.2-166.8 17.2 -6.5 -5.7 13 13 A S - 0 0 117 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.347 68.2-128.9 -58.9 129.0 13.8 -6.3 -7.3 14 14 A R - 0 0 144 -3,-0.1 -1,-0.1 1,-0.1 2,-0.0 -0.485 23.0-105.2 -80.6 153.8 11.2 -8.1 -5.1 15 15 A P - 0 0 102 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.297 41.9 -95.5 -72.8 159.2 8.8 -10.7 -6.6 16 16 A I + 0 0 164 -2,-0.0 2,-0.3 1,-0.0 0, 0.0 -0.229 47.4 174.1 -70.9 165.7 5.1 -9.9 -7.2 17 17 A F - 0 0 181 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 -0.989 34.6 -82.9-164.8 164.2 2.5 -10.8 -4.6 18 18 A I - 0 0 132 -2,-0.3 0, 0.0 1,-0.1 0, 0.0 -0.183 53.1-100.0 -68.6 168.5 -1.3 -10.4 -3.8 19 19 A R - 0 0 81 1,-0.1 -1,-0.1 4,-0.0 5,-0.0 -0.480 39.2 -95.9 -88.9 164.2 -2.5 -7.2 -2.1 20 20 A P - 0 0 74 0, 0.0 4,-0.4 0, 0.0 3,-0.4 -0.146 49.6 -85.0 -70.9 169.3 -3.3 -6.7 1.6 21 21 A I S S+ 0 0 149 1,-0.2 2,-0.5 2,-0.1 0, 0.0 -0.233 101.9 54.8 -72.2 165.4 -6.9 -7.1 3.0 22 22 A G S > S+ 0 0 5 1,-0.1 3,-1.3 15,-0.0 -1,-0.2 -0.491 100.4 59.3 108.4 -62.3 -9.3 -4.2 3.0 23 23 A a T 3 S+ 0 0 5 -2,-0.5 3,-0.4 -3,-0.4 -2,-0.1 0.805 96.3 64.4 -70.4 -26.0 -9.3 -3.3 -0.7 24 24 A D T 3 S+ 0 0 90 -4,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.447 105.3 47.8 -76.9 3.8 -10.5 -6.9 -1.5 25 25 A V <> + 0 0 65 -3,-1.3 4,-0.9 1,-0.1 -1,-0.2 -0.485 59.0 171.3-142.8 69.2 -13.8 -6.1 0.3 26 26 A b T 4 S+ 0 0 29 -3,-0.4 2,-0.5 2,-0.1 -1,-0.1 0.790 74.7 61.7 -50.7 -25.8 -15.2 -2.7 -0.8 27 27 A Y T 4 S+ 0 0 180 1,-0.1 -1,-0.1 -3,-0.1 17,-0.0 -0.899 106.7 22.4-107.6 124.9 -18.3 -3.7 1.2 28 28 A G T 4 S+ 0 0 84 -2,-0.5 -1,-0.1 1,-0.5 -2,-0.1 0.002 94.1 109.4 114.1 -29.3 -17.9 -4.2 5.0 29 29 A I S < S- 0 0 35 -4,-0.9 -1,-0.5 -7,-0.2 2,-0.1 -0.354 77.2 -93.4 -77.4 163.2 -14.7 -2.1 5.5 30 30 A P > - 0 0 77 0, 0.0 4,-2.9 0, 0.0 5,-0.2 -0.340 31.3-114.3 -73.5 154.4 -14.7 1.2 7.3 31 31 A S H > S+ 0 0 91 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.903 116.0 54.9 -57.4 -41.4 -15.1 4.5 5.4 32 32 A S H > S+ 0 0 85 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.947 112.5 41.8 -60.6 -45.6 -11.5 5.5 6.4 33 33 A T H > S+ 0 0 55 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.925 112.9 54.9 -67.8 -40.4 -10.0 2.3 5.0 34 34 A A H X S+ 0 0 14 -4,-2.9 4,-1.7 1,-0.2 5,-0.2 0.925 107.6 49.4 -59.3 -42.5 -12.3 2.5 1.9 35 35 A R H X S+ 0 0 165 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.940 113.1 46.8 -63.1 -43.5 -11.0 6.1 1.2 36 36 A L H X>S+ 0 0 100 -4,-1.9 4,-2.7 -5,-0.2 5,-0.7 0.913 109.7 53.8 -64.7 -40.4 -7.4 4.8 1.4 37 37 A a H <>S+ 0 0 4 -4,-3.0 5,-2.2 1,-0.2 6,-2.1 0.838 115.3 40.5 -64.3 -30.1 -8.2 1.8 -0.8 38 38 A c H <5S+ 0 0 38 -4,-1.7 -2,-0.2 4,-0.3 -1,-0.2 0.853 116.1 49.1 -85.9 -37.0 -9.6 4.2 -3.4 39 39 A F H <5S+ 0 0 161 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.884 129.1 20.4 -70.1 -38.8 -6.9 6.8 -3.0 40 40 A R T <5S+ 0 0 187 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.894 140.7 22.1 -97.0 -58.7 -4.0 4.3 -3.2 41 41 A Y T