==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 11-MAR-08 2ZJX . COMPND 2 MOLECULE: PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.M.ISLAM,S.SOHYA,K.NOGUCHI,M.YOHDA,Y.KURODA . 115 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7352.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 56 48.7 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 . 20 17.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.7 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 . 13 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.7 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 2 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 2 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 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 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 R 0 0 155 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 137.1 5.8 -13.5 2.1 2 2 A P > - 0 0 56 0, 0.0 3,-1.7 0, 0.0 4,-0.2 -0.232 360.0-118.5 -55.5 145.8 3.9 -12.7 5.4 3 3 A D T 3 S+ 0 0 66 1,-0.3 3,-0.1 2,-0.1 94,-0.0 0.374 108.7 55.5 -71.9 -0.4 0.2 -13.0 4.8 4 4 A F T > S+ 0 0 20 1,-0.1 3,-1.3 2,-0.1 -1,-0.3 0.458 82.6 87.1-103.7 -9.2 -0.6 -9.3 5.7 5 5 A a T < S+ 0 0 0 -3,-1.7 -2,-0.1 1,-0.3 20,-0.1 0.680 86.4 51.1 -72.0 -17.9 1.8 -7.8 3.1 6 6 A L T 3 S+ 0 0 99 -4,-0.2 -1,-0.3 18,-0.1 -2,-0.1 0.266 87.6 108.8-105.0 14.9 -0.7 -7.8 0.2 7 7 A E S < S- 0 0 73 -3,-1.3 18,-0.1 1,-0.1 16,-0.1 -0.575 76.6-105.0 -83.2 152.5 -3.5 -6.1 2.1 8 8 A P - 0 0 94 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.305 51.1 -87.1 -65.8 159.9 -4.6 -2.5 1.5 9 9 A P - 0 0 51 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.259 37.5-140.9 -65.9 159.5 -3.4 -0.0 4.1 10 10 A Y - 0 0 95 33,-0.3 31,-0.3 1,-0.1 26,-0.2 -0.936 19.2-178.2-128.5 106.2 -5.6 0.5 7.2 11 11 A T - 0 0 67 -2,-0.5 25,-2.6 24,-0.2 27,-0.4 0.888 33.9-159.7 -68.9 -37.6 -6.1 4.0 8.5 12 12 A G - 0 0 20 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.145 35.4 -61.4 77.3 179.8 -8.3 2.8 11.4 13 13 A P S S+ 0 0 71 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.554 94.8 111.1 -82.5 -8.4 -10.7 4.7 13.5 14 14 A G - 0 0 24 24,-0.5 23,-0.2 -3,-0.3 22,-0.0 -0.291 63.1-140.8 -69.5 155.8 -8.3 7.2 15.0 15 15 A K + 0 0 200 21,-0.1 22,-0.1 2,-0.0 -1,-0.1 0.384 66.8 107.0-100.4 1.2 -8.4 10.9 14.0 16 16 A A - 0 0 45 20,-2.0 2,-0.3 1,-0.1 22,-0.1 -0.239 63.6-140.1 -72.6 167.8 -4.7 11.4 13.9 17 17 A R + 0 0 197 19,-0.1 2,-0.5 17,-0.1 19,-0.2 -0.693 32.6 165.2-133.2 80.6 -2.8 11.9 10.6 18 18 A I E -A 35 0A 62 17,-3.0 17,-3.0 -2,-0.3 2,-0.9 -0.848 36.4-129.7 -98.4 125.0 0.4 10.0 11.1 19 19 A I E +A 34 0A 98 -2,-0.5 15,-0.2 15,-0.2 2,-0.2 -0.690 41.0 164.3 -84.0 109.0 2.3 9.3 7.8 20 20 A R E -A 33 0A 38 13,-2.4 13,-2.5 -2,-0.9 2,-0.4 -0.542 31.0-116.2-111.1 178.5 3.2 5.6 7.8 21 21 A Y E -AB 32 45A 69 24,-2.7 24,-2.7 11,-0.3 2,-0.3 -0.924 22.8-174.3-120.9 146.1 4.3 3.2 5.1 22 22 A F E -A 31 0A 20 9,-2.6 9,-2.7 -2,-0.4 2,-0.7 -0.934 33.2-110.1-129.0 156.7 2.6 0.1 3.6 23 23 A Y E -A 30 0A 5 -2,-0.3 2,-0.8 7,-0.2 7,-0.2 -0.798 31.7-139.6 -83.1 119.4 3.9 -2.4 1.0 24 24 A N E >> -A 29 0A 36 5,-2.9 4,-2.5 -2,-0.7 5,-0.8 -0.771 8.9-155.0 -88.2 112.8 1.9 -1.8 -2.2 25 25 A A T 45S+ 0 0 49 -2,-0.8 -1,-0.2 1,-0.2 -19,-0.1 0.891 87.4 40.5 -48.4 -56.1 1.1 -5.2 -3.6 26 26 A K T 45S+ 0 0 100 1,-0.2 -1,-0.2 -20,-0.1 -2,-0.0 0.883 121.8 38.4 -72.8 -38.7 0.8 -4.3 -7.2 27 27 A A T 45S- 0 0 54 2,-0.2 -1,-0.2 0, 0.0 -2,-0.2 0.690 93.7-135.6 -87.4 -21.3 3.6 -1.8 -7.5 28 28 A G T <5 + 0 0 19 -4,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.781 66.1 113.5 71.3 26.0 6.1 -3.7 -5.3 29 29 A L E S- 0 0 27 -26,-0.1 4,-1.9 1,-0.1 5,-0.1 -0.991 75.0-116.4-151.3 156.5 9.7 3.7 7.3 48 48 A A H > S+ 0 0 37 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.896 114.9 56.0 -57.6 -41.5 10.0 2.5 3.7 49 49 A E H > S+ 0 0 142 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.885 106.0 49.9 -69.9 -31.7 13.0 0.4 4.5 50 50 A D H > S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 5,-0.3 0.920 109.2 52.5 -67.7 -40.4 11.1 -1.5 7.3 51 51 A A H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 5,-0.4 0.921 113.2 44.1 -59.5 -43.4 8.2 -2.2 4.8 52 52 A L H X S+ 0 0 80 -4,-2.4 4,-2.0 3,-0.2 -1,-0.2 0.900 111.0 52.8 -71.0 -39.2 10.7 -3.6 2.3 53 53 A R H < S+ 0 0 227 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.908 121.4 33.1 -59.5 -40.2 12.6 -5.7 4.9 54 54 A T H < S+ 0 0 62 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.905 136.9 17.9 -84.0 -43.8 9.4 -7.3 6.1 55 55 A a H < S+ 0 0 0 -4,-2.9 -3,-0.2 -5,-0.3 3,-0.2 0.498 90.2 117.1-113.7 -6.4 7.3 -7.5 2.9 56 56 A G < + 0 0 31 -4,-2.0 -27,-0.1 -5,-0.4 -4,-0.0 -0.270 7.2 128.0 -67.1 152.4 9.7 -7.1 -0.0 57 57 A G 0 0 68 -29,-0.1 -1,-0.2 -56,-0.1 -5,-0.0 0.126 360.0 360.0 177.9 -23.8 10.0 -9.9 -2.5 58 58 A A 0 0 84 -3,-0.2 -2,-0.1 -30,-0.1 -6,-0.0 0.401 360.0 360.0 -8.6 360.0 9.4 -7.2 -4.8 59 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 60 1 B R 0 0 148 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 127.6 1.5 -0.0 27.8 61 2 B P > - 0 0 50 0, 0.0 3,-2.1 0, 0.0 4,-0.2 -0.320 360.0-125.4 -60.5 139.6 0.7 -0.5 24.1 62 3 B D G > S+ 0 0 119 1,-0.3 3,-2.1 2,-0.2 4,-0.3 0.767 106.2 65.2 -51.2 -36.8 -3.1 -0.5 23.4 63 4 B F G > S+ 0 0 35 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.728 87.8 71.8 -67.5 -18.7 -3.0 -3.9 21.6 64 5 B b G < S+ 0 0 1 -3,-2.1 20,-0.4 1,-0.2 -1,-0.3 0.637 94.2 54.3 -65.7 -16.9 -1.9 -5.4 24.9 65 6 B L G < S+ 0 0 111 -3,-2.1 -1,-0.2 -4,-0.2 -2,-0.2 0.406 87.0 101.3 -98.6 0.1 -5.4 -4.9 26.2 66 7 B E S < S- 0 0 96 -3,-1.2 16,-0.1 -4,-0.3 18,-0.1 -0.551 79.7-108.5 -81.7 149.5 -7.1 -6.7 23.4 67 8 B P - 0 0 88 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.341 49.5 -83.9 -71.6 157.2 -8.4 -10.3 23.8 68 9 B P - 0 0 48 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.340 42.6-140.6 -65.6 146.2 -6.4 -13.0 22.0 69 10 B Y - 0 0 90 33,-0.3 31,-0.3 1,-0.2 26,-0.2 -0.900 18.9-174.5-117.9 107.3 -7.5 -13.4 18.3 70 11 B T - 0 0 67 -2,-0.6 25,-2.7 24,-0.2 27,-0.4 0.917 34.6-162.4 -65.3 -40.5 -7.6 -16.9 16.9 71 12 B G - 0 0 22 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.175 35.4 -61.3 81.6-179.5 -8.4 -15.6 13.4 72 13 B P S S+ 0 0 90 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.548 94.7 109.7 -82.6 -10.2 -9.8 -17.3 10.4 73 14 B G - 0 0 23 24,-0.5 23,-0.2 -3,-0.3 24,-0.1 -0.270 63.9-138.9 -69.8 158.4 -7.1 -19.9 9.9 74 15 B K + 0 0 196 22,-0.1 22,-0.2 21,-0.1 -1,-0.1 0.315 67.5 105.8-103.1 5.8 -7.7 -23.6 10.6 75 16 B A - 0 0 44 20,-2.3 2,-0.2 1,-0.0 22,-0.1 -0.280 63.4-140.2 -76.0 169.7 -4.4 -24.4 12.3 76 17 B R + 0 0 199 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.648 33.5 165.8-133.1 77.2 -4.1 -24.9 16.1 77 18 B I E -C 94 0B 62 17,-3.0 17,-3.3 -2,-0.2 2,-0.8 -0.806 35.4-130.2 -98.3 126.8 -0.9 -23.2 17.0 78 19 B I E +C 93 0B 98 -2,-0.5 2,-0.2 15,-0.2 15,-0.2 -0.667 39.9 166.8 -83.2 113.8 -0.3 -22.5 20.7 79 20 B R E -C 92 0B 43 13,-2.5 13,-2.3 -2,-0.8 2,-0.3 -0.673 30.4-115.8-117.1 172.4 0.7 -18.9 21.1 80 21 B Y E -CD 91 104B 74 24,-2.9 24,-2.7 11,-0.2 2,-0.3 -0.853 25.6-178.4-110.4 147.7 1.0 -16.5 24.0 81 22 B F E -C 90 0B 22 9,-2.7 9,-2.7 -2,-0.3 2,-0.6 -0.960 32.2-109.7-133.1 158.6 -1.0 -13.3 24.8 82 23 B Y E -C 89 0B 11 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.812 21.8-153.7 -87.0 122.8 -0.8 -10.8 27.6 83 24 B N E >> -C 88 0B 40 5,-2.8 4,-1.9 -2,-0.6 5,-1.2 -0.865 9.2-168.9 -90.9 99.0 -3.7 -11.0 29.9 84 25 B A T 45S+ 0 0 37 -2,-0.9 -1,-0.2 -20,-0.4 -19,-0.1 0.804 82.8 54.8 -68.4 -31.7 -3.8 -7.4 31.2 85 26 B K T 45S+ 0 0 203 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.887 119.0 33.5 -64.9 -39.3 -6.3 -8.2 34.0 86 27 B A T 45S- 0 0 52 -3,-0.2 -2,-0.2 2,-0.2 -1,-0.2 0.652 100.8-134.7 -82.5 -21.0 -4.1 -11.0 35.4 87 28 B G T <5 + 0 0 32 -4,-1.9 2,-0.3 1,-0.2 -3,-0.2 0.820 69.1 104.5 69.1 27.5 -0.9 -9.2 34.5 88 29 B L E S- 0 0 36 1,-0.1 4,-1.9 -26,-0.1 5,-0.1 -0.963 74.0-119.7-148.8 159.1 7.0 -17.1 24.0 107 48 B A H > S+ 0 0 31 -2,-0.3 4,-2.5 1,-0.2 5,-0.3 0.917 114.7 56.1 -62.4 -44.7 5.8 -16.0 27.5 108 49 B E H > S+ 0 0 116 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.876 105.2 49.4 -60.9 -37.3 8.9 -13.8 27.8 109 50 B D H > S+ 0 0 61 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.942 109.6 51.9 -70.8 -41.3 8.2 -11.9 24.6 110 51 B A H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 5,-0.3 0.914 114.6 42.4 -58.1 -45.3 4.6 -11.2 25.7 111 52 B L H X S+ 0 0 77 -4,-2.5 4,-2.5 3,-0.2 5,-0.5 0.907 112.8 52.8 -70.1 -39.0 5.8 -9.8 29.1 112 53 B R H < S+ 0 0 185 -4,-2.5 4,-0.3 -5,-0.3 -2,-0.2 0.942 119.4 35.4 -57.5 -44.9 8.7 -7.9 27.6 113 54 B T H < S+ 0 0 50 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.904 136.7 16.0 -76.8 -39.8 6.4 -6.2 25.1 114 55 B b H < S+ 0 0 0 -4,-2.5 -3,-0.2 -5,-0.3 -2,-0.2 0.546 103.7 80.6-117.6 -8.8 3.2 -5.8 27.2 115 56 B G < 0 0 28 -4,-2.5 -3,-0.1 -5,-0.3 -4,-0.1 0.785 360.0 360.0 -77.0 -29.7 4.1 -6.3 30.9 116 57 B G 0 0 85 -5,-0.5 -4,-0.0 -4,-0.3 -3,-0.0 -0.127 360.0 360.0 -70.7 360.0 5.6 -2.8 31.6