==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 03-FEB-11 3AUB . COMPND 2 MOLECULE: BOVINE PANCREATIC TRYPSIN INHIBITOR; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.M.ISLAM,A.KATO,M.M.A.KHAN,K.NOGUCHI,M.YOHDA,S.I.KIDOKORO,Y . 116 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6790.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 57 49.1 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 . 20 17.2 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 . 12 10.3 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 12.1 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 0 116 0, 0.0 54,-0.1 0, 0.0 57,-0.1 0.000 360.0 360.0 360.0 127.8 -3.0 1.5 -12.8 2 2 A P > - 0 0 51 0, 0.0 3,-1.8 0, 0.0 4,-0.3 -0.283 360.0-126.3 -56.7 139.5 -6.1 2.1 -10.7 3 3 A A G > S+ 0 0 72 1,-0.3 3,-1.9 2,-0.2 4,-0.3 0.824 107.2 67.6 -53.3 -35.0 -5.7 1.2 -7.0 4 4 A F G > S+ 0 0 6 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.769 88.0 67.5 -61.5 -24.2 -8.8 -1.0 -7.3 5 5 A a G < S+ 0 0 0 -3,-1.8 20,-0.5 1,-0.2 -1,-0.3 0.685 97.0 53.3 -66.7 -21.1 -6.9 -3.4 -9.6 6 6 A L G < S+ 0 0 114 -3,-1.9 -1,-0.2 -4,-0.3 -2,-0.2 0.449 89.6 100.0 -94.8 -2.7 -4.6 -4.4 -6.7 7 7 A E S < S- 0 0 80 -3,-1.1 18,-0.2 -4,-0.3 16,-0.1 -0.543 77.7-110.0 -85.4 149.1 -7.4 -5.3 -4.4 8 8 A P - 0 0 103 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.291 47.1 -79.9 -73.0 163.6 -8.5 -9.0 -3.8 9 9 A P - 0 0 46 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.336 40.5-144.5 -63.9 144.7 -11.8 -10.3 -5.2 10 10 A Y - 0 0 95 33,-0.3 31,-0.3 1,-0.1 26,-0.1 -0.928 17.9-178.5-116.8 106.5 -14.8 -9.4 -3.1 11 11 A A - 0 0 50 -2,-0.6 25,-2.6 24,-0.1 27,-0.4 0.873 29.8-160.9 -67.9 -39.4 -17.5 -12.1 -2.9 12 12 A G - 0 0 25 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.073 35.8 -68.3 75.8 177.0 -19.8 -10.0 -0.8 13 13 A P S S+ 0 0 88 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.358 90.0 120.3 -86.9 3.9 -22.8 -11.2 1.4 14 14 A G - 0 0 20 24,-0.4 23,-0.2 -3,-0.4 24,-0.0 -0.304 60.4-139.9 -74.0 155.4 -25.0 -12.3 -1.5 15 15 A K + 0 0 175 21,-0.1 22,-0.1 2,-0.0 -1,-0.1 0.619 67.5 107.1 -88.9 -14.6 -26.3 -15.8 -2.1 16 16 A A - 0 0 44 20,-1.7 2,-0.2 1,-0.1 22,-0.1 -0.171 63.7-141.0 -62.4 158.9 -25.9 -15.9 -5.9 17 17 A R + 0 0 222 19,-0.1 2,-0.4 20,-0.1 19,-0.2 -0.542 35.9 165.8-120.7 64.4 -23.2 -18.0 -7.4 18 18 A I E -A 35 0A 55 17,-2.5 17,-3.4 -2,-0.2 2,-0.7 -0.680 34.3-133.4 -91.2 126.6 -22.0 -15.7 -10.3 19 19 A I E +A 34 0A 114 -2,-0.4 2,-0.2 15,-0.2 15,-0.2 -0.699 39.8 160.8 -80.5 116.8 -18.8 -16.4 -12.0 20 20 A R E -A 33 0A 72 13,-2.7 13,-2.7 -2,-0.7 2,-0.4 -0.743 30.2-122.3-126.2 176.5 -16.8 -13.1 -12.3 21 21 A Y E -AB 32 45A 68 24,-2.3 24,-2.7 11,-0.3 2,-0.3 -0.942 16.9-169.1-126.3 143.9 -13.2 -12.2 -13.0 22 22 A F E -A 31 0A 13 9,-2.7 9,-2.7 -2,-0.4 2,-0.7 -0.939 30.5-113.5-124.3 153.4 -10.7 -10.1 -11.1 23 23 A Y E -A 30 0A 14 -2,-0.3 2,-1.0 7,-0.2 7,-0.2 -0.800 26.3-150.8 -81.5 118.1 -7.3 -8.8 -12.1 24 24 A N E >>> -A 29 0A 39 5,-3.3 4,-1.7 -2,-0.7 5,-1.6 -0.811 11.0-171.3 -92.4 98.5 -4.7 -10.7 -9.9 25 25 A A T 345S+ 0 0 39 -2,-1.0 -1,-0.2 -20,-0.5 -19,-0.1 0.801 81.3 63.2 -64.1 -30.9 -2.0 -8.1 -9.7 26 26 A A T 345S+ 0 0 102 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.872 118.9 26.4 -58.1 -37.4 0.4 -10.6 -8.0 27 27 A A T <45S- 0 0 70 -3,-0.9 -2,-0.2 2,-0.2 -1,-0.2 0.553 99.1-126.4-103.5 -14.2 0.3 -12.7 -11.2 28 28 A G T <5S+ 0 0 42 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.902 75.4 112.7 61.6 41.9 -0.5 -10.1 -13.9 29 29 A A E S- 0 0 44 -26,-0.1 4,-1.9 1,-0.1 -26,-0.1 -0.981 72.5-114.0-151.9 158.9 -14.8 -11.7 -18.5 48 48 A A H > S+ 0 0 42 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.893 117.1 58.2 -59.4 -40.9 -11.0 -12.3 -18.3 49 49 A A H > S+ 0 0 73 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.923 106.6 45.5 -56.1 -48.0 -10.7 -10.0 -21.4 50 50 A D H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.871 108.9 56.1 -68.8 -35.4 -12.4 -7.0 -19.6 51 51 A A H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.931 113.2 41.4 -59.3 -46.2 -10.3 -7.5 -16.5 52 52 A L H X S+ 0 0 75 -4,-2.3 4,-2.4 2,-0.2 5,-0.4 0.911 110.9 56.9 -66.4 -42.8 -7.1 -7.3 -18.5 53 53 A A H < S+ 0 0 48 -4,-2.7 4,-0.3 -5,-0.2 -2,-0.2 0.919 117.3 34.9 -53.9 -43.6 -8.5 -4.4 -20.6 54 54 A A H < S+ 0 0 14 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.884 132.1 22.6 -78.0 -40.3 -9.1 -2.4 -17.4 55 55 A a H < S+ 0 0 0 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.561 95.5 82.8-114.4 -11.8 -6.2 -3.4 -15.2 56 56 A A S < S+ 0 0 42 -4,-2.4 -3,-0.1 -5,-0.3 -1,-0.1 0.840 71.2 91.2 -70.0 -33.4 -3.3 -4.7 -17.2 57 57 A A 0 0 68 -5,-0.4 56,-0.0 -4,-0.3 -4,-0.0 -0.344 360.0 360.0 -65.8 140.7 -1.7 -1.3 -18.1 58 58 A A 0 0 123 -57,-0.1 -1,-0.1 -2,-0.0 -2,-0.0 0.782 360.0 360.0 -59.0 360.0 0.9 0.1 -15.8 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 0 116 0, 0.0 54,-0.1 0, 0.0 -6,-0.1 0.000 360.0 360.0 360.0 139.0 -12.0 -1.1 -25.0 61 2 B P > - 0 0 8 0, 0.0 3,-1.5 0, 0.0 4,-0.2 -0.341 360.0-129.0 -56.2 139.5 -12.7 -1.6 -21.3 62 3 B A G > S+ 0 0 55 1,-0.3 3,-2.0 2,-0.2 4,-0.1 0.798 103.8 67.8 -63.6 -30.0 -16.5 -2.0 -20.9 63 4 B F G > S+ 0 0 8 1,-0.3 3,-2.3 2,-0.2 -1,-0.3 0.741 81.8 76.8 -63.9 -20.8 -16.6 0.6 -18.1 64 5 B b G < S+ 0 0 0 -3,-1.5 20,-0.5 1,-0.3 -1,-0.3 0.696 91.9 54.5 -60.8 -19.0 -15.8 3.2 -20.8 65 6 B L G < S+ 0 0 125 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.293 87.8 106.9 -96.7 5.4 -19.4 2.9 -21.9 66 7 B E S < S- 0 0 46 -3,-2.3 18,-0.2 -4,-0.1 16,-0.1 -0.639 72.2-122.5 -81.3 140.0 -20.8 3.7 -18.3 67 8 B P - 0 0 106 0, 0.0 35,-0.2 0, 0.0 -2,-0.1 -0.441 51.0 -79.9 -66.8 158.5 -22.4 7.0 -17.5 68 9 B P - 0 0 50 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.320 39.6-143.2 -62.1 144.8 -20.7 8.8 -14.6 69 10 B Y + 0 0 87 33,-0.3 31,-0.3 1,-0.2 26,-0.2 -0.857 23.0 174.4-113.7 92.0 -21.6 7.5 -11.1 70 11 B A - 0 0 45 -2,-0.7 25,-2.7 24,-0.1 27,-0.4 0.849 35.9-156.9 -59.3 -35.4 -21.7 10.4 -8.7 71 12 B G - 0 0 27 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.081 31.3 -70.0 76.2 176.8 -22.9 7.9 -6.1 72 13 B P S S+ 0 0 87 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.495 92.0 115.4 -84.6 -5.8 -24.9 8.6 -3.0 73 14 B G - 0 0 20 24,-0.4 23,-0.2 -3,-0.3 24,-0.1 -0.196 63.5-137.9 -68.8 158.1 -22.1 10.4 -1.0 74 15 B K + 0 0 199 21,-0.1 22,-0.2 22,-0.1 -1,-0.1 0.378 63.7 117.6 -98.0 3.5 -22.2 14.0 -0.0 75 16 B A - 0 0 41 20,-2.3 2,-0.4 1,-0.1 22,-0.1 -0.247 59.3-141.0 -63.8 161.5 -18.5 14.8 -0.9 76 17 B R + 0 0 229 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.727 39.6 155.8-127.1 76.0 -17.9 17.4 -3.6 77 18 B I E -C 94 0B 60 17,-2.2 17,-3.3 -2,-0.4 2,-0.4 -0.923 39.9-132.0-114.7 120.6 -14.9 15.9 -5.5 78 19 B I E +C 93 0B 102 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.578 39.0 159.7 -69.2 124.4 -14.1 16.8 -9.1 79 20 B R E -C 92 0B 70 13,-2.4 13,-2.8 -2,-0.4 2,-0.4 -0.847 31.2-122.7-133.0 174.2 -13.4 13.6 -11.1 80 21 B Y E -CD 91 104B 70 24,-2.5 24,-2.6 -2,-0.3 2,-0.3 -0.944 17.7-167.6-123.7 142.2 -13.5 12.8 -14.8 81 22 B F E -C 90 0B 18 9,-2.7 9,-2.8 -2,-0.4 2,-0.6 -0.925 27.8-114.9-120.3 151.9 -15.4 10.2 -16.9 82 23 B Y E -C 89 0B 15 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.781 22.4-153.6 -80.2 121.0 -14.9 9.0 -20.4 83 24 B N E >> -C 88 0B 45 5,-3.2 5,-1.7 -2,-0.6 4,-1.3 -0.861 9.4-168.3 -95.6 102.3 -18.0 10.0 -22.5 84 25 B A T 45S+ 0 0 37 -2,-0.9 3,-0.4 -20,-0.5 -1,-0.2 0.889 81.6 50.8 -62.9 -42.1 -17.9 7.4 -25.1 85 26 B A T 45S+ 0 0 105 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.849 117.5 40.7 -66.4 -32.8 -20.4 9.0 -27.5 86 27 B A T 45S- 0 0 58 -3,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.584 100.6-133.3 -87.2 -13.3 -18.6 12.3 -27.4 87 28 B G T <5S+ 0 0 46 -4,-1.3 2,-0.3 -3,-0.4 -3,-0.2 0.874 70.5 110.7 58.5 38.9 -15.1 10.7 -27.5 88 29 B A E S- 0 0 36 -26,-0.1 4,-1.8 1,-0.1 -1,-0.1 -0.971 71.5-115.2-148.4 159.0 -7.8 13.7 -14.9 107 48 B A H > S+ 0 0 37 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.904 116.6 56.5 -59.6 -43.2 -9.2 14.0 -18.5 108 49 B A H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.889 106.2 49.5 -59.1 -41.1 -5.8 12.7 -19.8 109 50 B D H > S+ 0 0 85 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.893 109.3 52.2 -63.9 -40.8 -6.1 9.6 -17.7 110 51 B A H X S+ 0 0 0 -4,-1.8 4,-2.5 1,-0.2 5,-0.2 0.928 112.9 44.0 -62.5 -45.4 -9.7 8.9 -18.9 111 52 B L H X S+ 0 0 71 -4,-2.4 4,-2.6 2,-0.2 5,-0.4 0.888 108.7 57.7 -66.3 -40.1 -8.6 9.2 -22.6 112 53 B A H < S+ 0 0 88 -4,-2.4 4,-0.3 -5,-0.2 -1,-0.2 0.905 115.7 36.7 -57.5 -40.4 -5.5 7.1 -22.0 113 54 B A H < S+ 0 0 41 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.914 131.2 24.6 -74.7 -44.3 -7.7 4.2 -20.7 114 55 B b H < S+ 0 0 0 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.597 94.8 83.0-106.8 -16.6 -10.7 4.6 -23.0 115 56 B A S < S+ 0 0 49 -4,-2.6 -3,-0.1 -5,-0.2 -1,-0.1 0.914 75.9 78.8 -63.9 -46.0 -9.8 6.3 -26.3 116 57 B A 0 0 72 -5,-0.4 0, 0.0 -4,-0.3 0, 0.0 -0.304 360.0 360.0 -65.7 145.1 -8.4 3.2 -28.2 117 58 B A 0 0 120 -57,-0.1 -1,-0.1 -2,-0.0 -2,-0.0 0.767 360.0 360.0 -57.2 360.0 -10.8 0.7 -29.7