==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 09-APR-92 1AAL . COMPND 2 MOLECULE: BOVINE PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR C.EIGENBROT,M.RANDAL,A.A.KOSSIAKOFF . 115 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7269.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 57 49.6 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 . 11 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 5.2 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 0 107 0, 0.0 54,-0.1 0, 0.0 53,-0.1 0.000 360.0 360.0 360.0 124.0 9.9 75.1 22.0 2 2 A P > - 0 0 50 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.238 360.0-131.0 -59.0 139.0 12.2 77.5 23.9 3 3 A D G > S+ 0 0 136 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.788 102.6 71.1 -63.1 -26.2 13.5 80.3 21.7 4 4 A F G > S+ 0 0 37 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.613 82.9 74.0 -63.4 -15.4 17.1 79.8 22.7 5 5 A a G < S+ 0 0 0 -3,-2.0 20,-0.5 1,-0.2 -1,-0.3 0.603 90.3 59.0 -67.4 -16.3 16.9 76.5 20.6 6 6 A L G < S+ 0 0 104 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.2 0.514 84.7 103.5 -91.3 -5.8 17.0 78.8 17.5 7 7 A E S < S- 0 0 50 -3,-1.2 18,-0.1 -4,-0.2 16,-0.1 -0.517 76.1-114.1 -78.8 148.5 20.3 80.3 18.4 8 8 A P - 0 0 101 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.279 47.4 -87.5 -68.2 159.6 23.6 79.4 16.7 9 9 A P - 0 0 48 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.441 39.6-142.9 -73.2 147.0 26.1 77.7 19.0 10 10 A Y - 0 0 84 33,-0.3 31,-0.3 1,-0.1 26,-0.1 -0.945 17.7-173.0-122.6 114.0 28.5 79.8 20.9 11 11 A T - 0 0 68 -2,-0.6 25,-2.5 24,-0.2 27,-0.4 0.882 32.7-159.6 -65.8 -41.9 32.1 78.9 21.6 12 12 A G - 0 0 23 1,-0.2 -1,-0.1 23,-0.1 27,-0.1 -0.283 34.0 -65.2 87.9-179.2 32.7 81.8 23.9 13 13 A P S S+ 0 0 75 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.737 94.7 98.7 -84.9 -24.3 36.0 83.3 24.9 14 14 A b - 0 0 50 24,-0.3 23,-0.2 -3,-0.2 24,-0.0 -0.090 65.8-135.4 -69.5 163.5 37.8 80.5 26.8 15 15 A K + 0 0 187 2,-0.1 22,-0.2 22,-0.1 -1,-0.1 0.342 61.8 115.9-105.8 10.0 40.3 78.3 25.2 16 16 A A - 0 0 51 20,-2.1 2,-0.5 1,-0.0 22,-0.1 -0.183 62.3-133.2 -69.9 163.8 39.4 74.8 26.4 17 17 A R + 0 0 220 19,-0.1 2,-0.4 20,-0.1 19,-0.2 -0.919 39.5 161.1-115.8 94.7 38.3 72.3 23.7 18 18 A I E -A 35 0A 60 17,-1.8 17,-2.9 -2,-0.5 2,-0.5 -0.993 35.7-133.8-122.2 131.0 35.1 70.7 25.1 19 19 A I E +A 34 0A 115 -2,-0.4 2,-0.3 15,-0.2 15,-0.2 -0.750 35.2 168.5 -87.9 128.1 32.7 69.0 22.7 20 20 A R E -A 33 0A 37 13,-2.6 13,-2.3 -2,-0.5 2,-0.3 -0.835 27.8-121.3-130.5 171.0 29.1 70.0 23.5 21 21 A Y E -AB 32 45A 64 24,-2.6 24,-2.7 -2,-0.3 2,-0.3 -0.882 24.0-179.4-113.6 151.3 25.9 69.5 21.6 22 22 A F E -A 31 0A 16 9,-2.4 9,-2.8 -2,-0.3 2,-0.5 -0.951 33.6-108.9-139.6 163.9 23.4 72.1 20.3 23 23 A Y E -A 30 0A 10 -2,-0.3 2,-1.0 7,-0.2 7,-0.2 -0.801 24.4-152.8 -93.5 124.3 20.1 71.8 18.5 24 24 A N E >> -A 29 0A 13 5,-2.6 4,-2.2 -2,-0.5 5,-1.4 -0.823 11.1-173.7 -93.9 93.6 20.4 72.9 14.8 25 25 A A T 45S+ 0 0 35 -2,-1.0 -1,-0.2 -20,-0.5 -19,-0.1 0.730 82.7 55.2 -67.8 -20.9 16.9 74.1 14.0 26 26 A K T 45S+ 0 0 184 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.953 117.3 34.0 -71.8 -58.5 17.8 74.7 10.4 27 27 A A T 45S- 0 0 42 2,-0.2 -2,-0.2 1,-0.1 -1,-0.2 0.637 104.0-132.9 -67.0 -21.4 19.0 71.0 10.0 28 28 A G T <5S+ 0 0 0 -4,-2.2 88,-1.4 1,-0.3 2,-0.3 0.748 72.0 100.6 71.0 30.9 16.3 69.8 12.5 29 29 A L E S- 0 0 27 -26,-0.1 4,-1.7 1,-0.1 3,-0.4 -0.981 76.3-117.8-144.5 160.5 24.7 65.1 25.8 48 48 A A H > S+ 0 0 4 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.850 113.1 59.6 -65.6 -31.5 22.6 64.8 22.7 49 49 A E H > S+ 0 0 80 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.872 104.4 50.4 -66.3 -36.2 19.6 63.5 24.7 50 50 A D H > S+ 0 0 59 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.924 111.2 47.9 -64.7 -49.0 19.5 66.6 26.8 51 51 A A H X S+ 0 0 0 -4,-1.7 4,-3.0 1,-0.2 5,-0.3 0.881 115.5 44.9 -57.1 -50.4 19.6 68.8 23.7 52 52 A M H X S+ 0 0 26 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.909 112.5 51.2 -63.6 -43.7 16.7 66.7 22.0 53 53 A R H < S+ 0 0 169 -4,-2.7 4,-0.5 -5,-0.2 -2,-0.2 0.910 119.4 36.4 -59.3 -42.6 14.7 66.6 25.2 54 54 A T H < S+ 0 0 34 -4,-2.3 -2,-0.2 -5,-0.2 3,-0.2 0.956 131.9 24.1 -77.1 -46.2 14.9 70.4 25.6 55 55 A a H < S+ 0 0 0 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.444 108.2 67.7-102.6 -8.8 14.7 71.5 21.9 56 56 A G S < S+ 0 0 26 -4,-2.3 -1,-0.2 -5,-0.3 -3,-0.1 0.622 83.9 104.2 -88.0 -13.2 13.0 68.8 20.0 57 57 A G 0 0 47 -4,-0.5 -3,-0.1 -5,-0.2 -2,-0.0 0.548 360.0 360.0 -50.5-165.0 9.6 69.6 21.9 58 58 A A 0 0 140 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 -0.662 360.0 360.0 -71.8 360.0 6.5 71.4 20.7 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 0 101 0, 0.0 54,-0.1 0, 0.0 56,-0.1 0.000 360.0 360.0 360.0 127.4 9.3 63.8 10.7 61 2 B P > - 0 0 52 0, 0.0 3,-1.9 0, 0.0 4,-0.4 -0.079 360.0-119.9 -54.4 144.7 7.5 60.6 9.8 62 3 B D G > S+ 0 0 141 1,-0.3 3,-1.8 2,-0.2 4,-0.1 0.829 109.9 68.8 -54.9 -31.3 6.6 58.4 12.8 63 4 B F G > S+ 0 0 50 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.707 85.3 71.5 -65.4 -18.2 8.7 55.5 11.4 64 5 B c G < S+ 0 0 0 -3,-1.9 -1,-0.3 1,-0.2 20,-0.3 0.690 93.1 59.1 -66.1 -18.6 11.7 57.7 12.3 65 6 B L G < S+ 0 0 91 -3,-1.8 -1,-0.2 -4,-0.4 -2,-0.2 0.574 82.0 98.2 -90.3 -6.5 10.9 57.0 15.9 66 7 B E S < S- 0 0 63 -3,-1.3 18,-0.2 -4,-0.1 16,-0.1 -0.411 81.2 -98.0 -86.2 158.6 11.2 53.3 16.0 67 8 B P - 0 0 103 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.306 47.0 -94.1 -63.8 148.8 14.3 51.4 17.2 68 9 B P - 0 0 50 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.435 37.4-143.0 -66.7 147.5 16.7 50.1 14.6 69 10 B Y - 0 0 64 33,-0.3 31,-0.4 1,-0.2 26,-0.1 -0.966 19.4-175.5-121.7 109.8 16.1 46.5 13.6 70 11 B T - 0 0 70 -2,-0.5 25,-2.7 24,-0.1 27,-0.4 0.871 35.0-159.4 -71.9 -37.6 19.0 44.2 12.8 71 12 B G - 0 0 19 1,-0.2 -1,-0.1 23,-0.1 27,-0.1 -0.188 31.8 -65.9 87.4 175.4 16.7 41.4 11.8 72 13 B P S S+ 0 0 68 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.598 96.5 95.7 -86.1 -10.5 17.4 37.7 11.6 73 14 B d - 0 0 50 24,-0.3 23,-0.2 -3,-0.2 24,-0.1 -0.205 70.0-130.0 -78.1 169.0 20.0 37.4 8.8 74 15 B K + 0 0 175 22,-0.1 22,-0.2 2,-0.1 21,-0.1 0.255 59.7 119.0-113.6 17.8 23.6 37.3 9.5 75 16 B A - 0 0 46 20,-2.4 2,-0.4 1,-0.1 22,-0.1 -0.034 58.6-133.3 -71.1 168.4 25.4 39.8 7.4 76 17 B R + 0 0 233 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.844 42.7 158.1-131.1 84.2 27.3 42.7 9.0 77 18 B I E -C 94 0B 60 17,-1.9 17,-3.3 -2,-0.4 2,-0.5 -0.954 39.2-129.3-114.4 130.0 26.1 45.7 7.0 78 19 B I E +C 93 0B 100 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.664 34.4 172.8 -78.5 128.2 26.3 49.2 8.3 79 20 B R E -C 92 0B 45 13,-2.7 13,-2.2 -2,-0.5 2,-0.3 -0.877 26.3-122.4-128.0 162.6 23.0 51.0 8.0 80 21 B Y E +CD 91 104B 68 24,-3.5 24,-2.8 -2,-0.3 2,-0.3 -0.808 28.3 175.6-103.2 151.0 21.9 54.4 9.2 81 22 B F E -C 90 0B 20 9,-2.3 9,-2.6 -2,-0.3 2,-0.6 -0.956 34.2-112.1-146.9 159.7 19.0 55.2 11.5 82 23 B Y E -C 89 0B 1 -2,-0.3 2,-1.0 7,-0.2 7,-0.2 -0.837 26.6-144.2 -92.4 123.1 17.5 58.2 13.2 83 24 B N E >> -C 88 0B 34 5,-3.1 4,-2.0 -2,-0.6 5,-1.0 -0.785 11.6-165.3 -86.7 102.1 18.0 57.9 17.0 84 25 B A T 45S+ 0 0 34 -2,-1.0 -1,-0.2 -20,-0.3 -19,-0.1 0.669 83.9 52.6 -67.6 -19.7 14.8 59.5 18.4 85 26 B K T 45S+ 0 0 163 1,-0.1 -1,-0.2 3,-0.1 -32,-0.2 0.842 120.1 32.3 -82.8 -33.8 16.1 59.9 21.9 86 27 B A T 45S- 0 0 0 -3,-0.4 -2,-0.2 2,-0.2 -34,-0.2 0.556 100.0-129.7 -96.8 -18.8 19.3 61.8 20.9 87 28 B G T <5S+ 0 0 0 -4,-2.0 -57,-2.0 1,-0.2 2,-0.3 0.672 70.3 96.3 74.1 23.0 17.9 63.6 17.8 88 29 B L E S- 0 0 40 1,-0.1 4,-1.5 -26,-0.1 5,-0.1 -0.987 73.9-119.6-149.8 158.6 23.5 56.9 3.8 107 48 B A H > S+ 0 0 33 -2,-0.3 4,-2.5 1,-0.2 3,-0.2 0.877 115.0 58.6 -64.5 -39.7 23.6 59.5 6.6 108 49 B E H > S+ 0 0 101 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.841 103.9 50.7 -58.4 -43.2 22.3 62.0 4.1 109 50 B D H > S+ 0 0 74 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.909 112.5 45.7 -59.3 -40.1 19.2 59.9 3.4 110 51 B A H X S+ 0 0 0 -4,-1.5 4,-2.4 -3,-0.2 -2,-0.2 0.870 112.4 51.2 -69.4 -42.3 18.5 59.6 7.1 111 52 B M H X S+ 0 0 77 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.928 113.1 44.9 -61.6 -49.4 19.1 63.4 7.7 112 53 B R H < S+ 0 0 189 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.853 119.2 41.6 -63.9 -40.2 16.7 64.4 4.8 113 54 B T H < S+ 0 0 51 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.907 128.8 24.0 -75.9 -41.0 14.0 61.9 5.8 114 55 B c H < S+ 0 0 0 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.457 87.0 116.1-109.0 -1.5 14.0 62.3 9.6 115 56 B G < 0 0 17 -4,-2.0 -87,-0.2 -5,-0.2 -86,-0.2 -0.402 360.0 360.0 -69.3 143.0 15.4 65.7 10.1 116 57 B G 0 0 65 -88,-1.4 -1,-0.1 -2,-0.1 -87,-0.1 0.376 360.0 360.0 -85.5 360.0 12.7 68.0 11.8