==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-DEC-01 1KJ0 . COMPND 2 MOLECULE: SERINE PROTEASE INHIBITOR I; . SOURCE 2 SYNTHETIC: YES; . AUTHOR Z.GASPARI,A.PATTHY,L.GRAF,A.PERCZEL . 35 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 13 37.1 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 . 4 11.4 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 . 2 5.7 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 . 5 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 2.9 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+4), 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 . 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 0 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 . 2 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 E 0 0 240 0, 0.0 4,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 61.2 1.6 -12.3 8.9 2 2 A Q - 0 0 150 2,-0.4 3,-0.1 22,-0.0 21,-0.0 0.845 360.0 -61.6 -90.3 -37.0 1.8 -8.5 9.3 3 3 A E S S+ 0 0 116 1,-0.5 2,-0.3 21,-0.0 20,-0.1 0.194 108.6 2.2 178.1 -27.6 -1.8 -7.8 8.6 4 4 A a + 0 0 11 1,-0.1 -1,-0.5 16,-0.1 -2,-0.4 -0.950 41.1 167.7-161.9 179.5 -2.6 -8.9 5.0 5 5 A T + 0 0 75 -2,-0.3 17,-0.2 17,-0.2 -1,-0.1 0.220 67.1 59.0-167.0 -55.4 -1.2 -10.7 1.9 6 6 A P S S- 0 0 101 0, 0.0 -2,-0.1 0, 0.0 16,-0.0 0.940 107.0 -82.2 -59.1 -96.3 -3.7 -11.7 -0.8 7 7 A G + 0 0 44 13,-0.1 12,-0.1 14,-0.1 11,-0.0 0.129 57.1 167.6-170.2 37.2 -5.6 -8.7 -2.0 8 8 A Q - 0 0 134 10,-0.2 11,-1.7 12,-0.1 2,-0.4 -0.137 37.5-116.5 -55.4 158.2 -8.5 -7.8 0.3 9 9 A T - 0 0 92 9,-0.2 2,-0.8 8,-0.1 -1,-0.1 -0.843 16.2-143.5-103.5 135.3 -10.1 -4.3 -0.4 10 10 A K - 0 0 73 -2,-0.4 7,-0.8 2,-0.0 2,-0.6 -0.816 12.7-142.9 -99.0 107.8 -10.0 -1.6 2.2 11 11 A K B +A 16 0A 188 -2,-0.8 5,-0.1 1,-0.2 -2,-0.0 -0.530 42.2 146.0 -69.6 113.0 -13.2 0.5 2.2 12 12 A Q - 0 0 111 3,-1.1 -1,-0.2 -2,-0.6 4,-0.1 0.248 57.6-113.1-132.2 11.8 -12.0 4.1 2.9 13 13 A D S S+ 0 0 124 2,-0.2 2,-0.2 1,-0.2 19,-0.0 0.669 97.9 25.1 59.3 126.8 -14.5 6.2 0.9 14 14 A b S S+ 0 0 62 15,-0.1 17,-0.5 19,-0.1 16,-0.3 0.077 130.9 23.1 78.2 -28.9 -13.0 8.1 -2.1 15 15 A N - 0 0 30 -2,-0.2 -3,-1.1 14,-0.1 2,-0.3 -0.895 69.5-131.1-152.6-176.8 -10.2 5.6 -2.4 16 16 A T B -A 11 0A 54 -2,-0.3 12,-0.7 10,-0.2 -5,-0.1 -0.995 5.4-155.3-146.8 138.4 -9.0 2.1 -1.5 17 17 A c - 0 0 19 -7,-0.8 9,-4.9 -2,-0.3 -1,-0.1 0.844 32.7-163.7 -82.3 -33.1 -5.9 0.7 0.1 18 18 A N - 0 0 72 7,-0.2 8,-0.9 -8,-0.1 -9,-0.2 0.487 19.7-105.3 58.6 143.0 -6.1 -2.8 -1.5 19 19 A a - 0 0 8 -11,-1.7 6,-0.1 6,-0.2 5,-0.1 -0.590 36.8-170.6 -98.1 163.8 -4.0 -5.6 -0.0 20 20 A T B > -B 23 0B 52 3,-0.5 2,-3.9 -2,-0.2 3,-1.4 -0.916 45.4 -75.4-145.9 174.0 -0.8 -7.1 -1.5 21 21 A P T 3 S+ 0 0 109 0, 0.0 -16,-0.1 0, 0.0 3,-0.1 -0.214 127.4 43.9 -67.9 55.9 1.6 -10.0 -1.2 22 22 A T T 3 S- 0 0 83 -2,-3.9 2,-3.0 -17,-0.2 -17,-0.2 0.235 106.3-113.3 174.0 28.9 3.1 -8.2 1.9 23 23 A G B < S+B 20 0B 0 -3,-1.4 -3,-0.5 -19,-0.4 -18,-0.2 -0.286 84.3 111.6 61.6 -75.7 0.2 -6.9 4.0 24 24 A V - 0 0 90 -2,-3.0 -4,-0.1 -20,-0.2 2,-0.1 0.094 57.5-155.5 -29.6 126.9 1.1 -3.2 3.3 25 25 A W - 0 0 39 -6,-0.1 2,-0.5 -3,-0.0 -7,-0.2 -0.358 12.6-119.7-100.9-173.8 -1.7 -1.8 1.2 26 26 A A - 0 0 66 -9,-4.9 2,-0.6 -8,-0.9 -10,-0.2 -0.913 24.5-168.9-131.7 106.4 -1.8 1.2 -1.3 27 27 A c - 0 0 68 -2,-0.5 2,-0.2 -12,-0.1 -10,-0.2 -0.834 5.2-160.3-100.9 127.1 -4.2 4.0 -0.5 28 28 A T - 0 0 86 -12,-0.7 2,-0.3 -2,-0.6 -2,-0.0 -0.652 1.5-160.1 -99.0 158.2 -4.9 6.6 -3.2 29 29 A R + 0 0 227 -2,-0.2 -14,-0.1 -14,-0.1 3,-0.1 -0.819 44.7 108.5-142.9 102.7 -6.3 10.1 -2.5 30 30 A K S S- 0 0 200 -2,-0.3 2,-0.3 -16,-0.3 -15,-0.1 0.506 78.4 -39.5-136.3 -60.4 -7.9 12.2 -5.3 31 31 A G - 0 0 48 -17,-0.5 -1,-0.3 0, 0.0 0, 0.0 -0.989 53.2 -99.7-166.6 167.3 -11.7 12.5 -5.0 32 32 A b - 0 0 71 -2,-0.3 3,-0.1 -3,-0.1 -17,-0.0 -0.826 34.0-128.4-103.2 139.4 -14.9 10.6 -4.1 33 33 A P - 0 0 94 0, 0.0 2,-0.3 0, 0.0 -19,-0.1 -0.138 43.0 -73.3 -74.0 174.5 -17.2 9.1 -6.8 34 34 A P 0 0 124 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.537 360.0 360.0 -72.6 126.9 -21.0 9.7 -6.9 35 35 A H 0 0 249 -2,-0.3 -3,-0.0 -3,-0.1 0, 0.0 -0.074 360.0 360.0 -71.4 360.0 -22.8 7.7 -4.2