==== 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 3AUC . 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 . 114 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6406.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 57 50.0 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 17.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.8 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 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.8 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 1 1 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 1001 A R 0 0 176 0, 0.0 54,-0.1 0, 0.0 108,-0.1 0.000 360.0 360.0 360.0 154.8 5.5 -4.7 -8.5 2 1002 A P > - 0 0 14 0, 0.0 3,-1.8 0, 0.0 4,-0.2 -0.313 360.0-118.2 -60.0 150.3 9.3 -4.0 -8.8 3 1003 A A G > S+ 0 0 71 1,-0.3 3,-2.3 2,-0.2 4,-0.2 0.794 109.8 68.9 -60.5 -32.2 11.6 -6.7 -7.6 4 1004 A F G > S+ 0 0 5 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.670 86.2 69.9 -62.1 -16.1 13.2 -4.4 -5.0 5 1005 A a G < S+ 0 0 0 -3,-1.8 20,-0.5 1,-0.3 -1,-0.3 0.614 93.0 57.0 -75.7 -16.8 9.8 -4.6 -3.2 6 1006 A L G < S+ 0 0 118 -3,-2.3 -1,-0.3 -4,-0.2 -2,-0.2 0.388 87.0 110.7 -90.2 -0.9 10.7 -8.2 -2.4 7 1007 A E S < S- 0 0 49 -3,-1.1 18,-0.1 -4,-0.2 16,-0.1 -0.530 72.2-120.0 -74.6 136.6 13.9 -7.1 -0.6 8 1008 A P - 0 0 102 0, 0.0 35,-0.2 0, 0.0 2,-0.1 -0.385 47.8 -86.6 -59.3 154.1 14.4 -7.4 3.2 9 1009 A P - 0 0 53 0, 0.0 2,-0.7 0, 0.0 35,-0.1 -0.403 40.4-145.3 -68.9 144.5 15.1 -4.0 4.8 10 1010 A Y + 0 0 74 33,-0.3 31,-0.3 1,-0.2 26,-0.2 -0.857 22.8 176.5-117.2 98.7 18.8 -3.0 4.8 11 1011 A A - 0 0 49 -2,-0.7 25,-2.6 24,-0.2 3,-0.4 0.895 34.2-163.6 -63.9 -35.1 19.9 -1.0 7.8 12 1012 A G - 0 0 27 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.095 36.3 -64.5 72.1-176.2 23.5 -1.1 6.4 13 1013 A P S S+ 0 0 79 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.365 91.7 118.3 -92.5 9.7 26.8 -0.3 8.3 14 1014 A G - 0 0 22 -3,-0.4 23,-0.2 24,-0.4 0, 0.0 -0.332 61.2-140.6 -77.3 154.4 26.1 3.3 9.1 15 1015 A K + 0 0 199 21,-0.1 22,-0.2 -2,-0.1 -1,-0.1 0.520 64.1 116.3 -92.4 -0.8 25.8 4.8 12.5 16 1016 A A - 0 0 41 20,-2.6 2,-0.3 1,-0.1 22,-0.1 -0.175 59.2-142.8 -60.1 157.5 22.9 7.2 11.6 17 1017 A R + 0 0 225 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.682 38.5 154.6-121.6 76.1 19.6 6.6 13.4 18 1018 A I E -A 35 0A 58 17,-2.5 17,-3.3 -2,-0.3 2,-0.5 -0.910 40.4-134.5-113.0 129.2 17.0 7.3 10.7 19 1019 A I E +A 34 0A 100 -2,-0.5 2,-0.2 15,-0.2 15,-0.2 -0.701 37.8 166.2 -76.5 119.2 13.5 5.9 10.7 20 1020 A R E -A 33 0A 58 13,-3.0 13,-2.6 -2,-0.5 2,-0.4 -0.759 27.7-123.8-125.5 179.5 12.7 4.6 7.2 21 1021 A Y E -AB 32 45A 70 24,-2.4 24,-2.2 11,-0.2 2,-0.3 -0.957 18.3-172.6-126.5 137.0 10.0 2.4 5.7 22 1022 A F E -A 31 0A 15 9,-2.7 9,-2.5 -2,-0.4 2,-0.7 -0.932 31.3-113.0-122.1 156.3 10.2 -0.7 3.6 23 1023 A Y E -A 30 0A 15 -2,-0.3 2,-0.9 7,-0.2 7,-0.2 -0.833 25.9-155.0 -81.9 116.6 7.5 -2.6 1.8 24 1024 A N E >> -A 29 0A 36 5,-2.9 5,-1.8 -2,-0.7 4,-1.7 -0.839 9.0-171.9 -90.0 101.8 7.2 -6.0 3.6 25 1025 A A T 45S+ 0 0 41 -2,-0.9 -1,-0.2 -20,-0.5 -19,-0.1 0.794 82.4 56.7 -68.0 -28.2 5.7 -8.2 0.8 26 1026 A A T 45S+ 0 0 101 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.947 116.1 36.0 -64.6 -48.9 5.1 -11.1 3.2 27 1027 A A T 45S- 0 0 60 2,-0.2 -2,-0.2 1,-0.0 -1,-0.2 0.730 103.3-130.5 -76.8 -18.0 3.0 -8.9 5.4 28 1028 A G T <5S+ 0 0 47 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.845 74.3 100.3 66.4 34.7 1.4 -6.9 2.4 29 1029 A A E S- 0 0 37 1,-0.1 4,-1.6 -26,-0.1 5,-0.2 -0.963 74.1-119.1-145.2 151.7 7.1 7.3 4.6 48 1048 A A H > S+ 0 0 34 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.912 116.2 58.6 -55.2 -40.3 4.8 4.3 4.5 49 1049 A A H > S+ 0 0 69 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.912 106.0 47.3 -58.3 -44.3 2.9 6.2 1.8 50 1050 A D H > S+ 0 0 28 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.848 112.0 49.9 -62.2 -38.4 6.0 6.4 -0.5 51 1051 A A H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -2,-0.2 0.870 114.0 46.0 -69.5 -36.7 6.8 2.7 0.1 52 1052 A L H X S+ 0 0 65 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.864 108.4 54.8 -74.1 -39.0 3.2 1.7 -0.8 53 1053 A A H < S+ 0 0 58 -4,-2.5 4,-0.2 -5,-0.2 -1,-0.2 0.853 114.5 41.0 -60.0 -40.5 3.0 3.9 -3.8 54 1054 A A H < S+ 0 0 3 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.855 129.1 26.5 -73.9 -37.7 6.2 2.2 -5.2 55 1055 A a H < S+ 0 0 0 -4,-1.8 -2,-0.2 -5,-0.1 -3,-0.2 0.475 125.3 37.5-113.0 -6.7 5.3 -1.3 -4.2 56 1056 A A S < S+ 0 0 48 -4,-2.4 -3,-0.1 -5,-0.1 -1,-0.1 0.020 88.0 175.9-139.9 24.2 1.5 -1.7 -4.0 57 1057 A A 0 0 67 -4,-0.2 -4,-0.1 -3,-0.1 -3,-0.0 -0.412 360.0 360.0 -73.9 151.1 0.4 0.5 -6.9 58 1058 A A 0 0 150 -2,-0.1 -1,-0.0 -5,-0.0 -4,-0.0 0.124 360.0 360.0 179.8 360.0 -2.2 1.1 -8.2 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 1001 B R 0 0 154 0, 0.0 54,-0.1 0, 0.0 -10,-0.1 0.000 360.0 360.0 360.0 172.4 6.8 11.2 -4.1 61 1002 B P > - 0 0 8 0, 0.0 3,-1.5 0, 0.0 4,-0.2 -0.180 360.0-132.6 -54.9 141.5 10.2 10.3 -2.7 62 1003 B A G > S+ 0 0 84 1,-0.3 3,-2.2 2,-0.2 4,-0.2 0.848 103.9 68.5 -60.9 -35.1 12.7 13.2 -2.4 63 1004 B F G > S+ 0 0 17 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.656 80.8 77.2 -63.0 -11.2 15.4 11.1 -4.0 64 1005 B b G < S+ 0 0 1 -3,-1.5 20,-0.5 1,-0.3 -1,-0.3 0.692 94.0 51.8 -70.6 -13.6 13.4 11.3 -7.3 65 1006 B L G < S+ 0 0 110 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.400 84.0 116.1-100.8 -2.0 14.8 14.8 -7.6 66 1007 B E S < S- 0 0 62 -3,-1.3 18,-0.1 -4,-0.2 3,-0.1 -0.521 70.6-120.6 -63.9 133.0 18.4 13.7 -7.1 67 1008 B P - 0 0 107 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.389 46.2 -90.3 -62.5 151.5 20.8 14.2 -10.1 68 1009 B P - 0 0 53 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.347 37.5-143.8 -66.9 150.9 22.2 10.9 -11.2 69 1010 B Y - 0 0 91 33,-0.3 31,-0.4 1,-0.1 26,-0.1 -0.941 19.6-178.5-122.0 108.3 25.5 9.8 -9.6 70 1011 B A - 0 0 52 -2,-0.6 25,-2.9 24,-0.1 27,-0.4 0.864 35.6-157.1 -63.6 -42.3 28.0 7.9 -11.8 71 1012 B G - 0 0 23 1,-0.2 27,-0.1 23,-0.2 -1,-0.1 -0.073 32.8 -70.7 78.4 177.3 30.4 7.6 -8.8 72 1013 B P S S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.406 91.9 115.8 -87.6 5.9 34.1 7.1 -8.8 73 1014 B G - 0 0 21 24,-0.4 23,-0.2 -3,-0.3 24,-0.0 -0.298 61.6-140.1 -80.0 160.7 34.0 3.4 -10.1 74 1015 B K + 0 0 199 21,-0.1 22,-0.2 2,-0.1 -1,-0.1 0.478 63.3 114.6 -99.0 -1.2 35.3 2.0 -13.3 75 1016 B A - 0 0 43 20,-2.2 2,-0.4 1,-0.1 22,-0.1 -0.226 62.0-137.5 -61.4 161.6 32.4 -0.5 -14.1 76 1017 B R + 0 0 229 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.728 41.1 157.5-128.3 72.3 30.3 0.3 -17.2 77 1018 B I E -C 94 0B 51 17,-2.1 17,-3.2 -2,-0.4 2,-0.5 -0.898 37.3-138.8-112.1 124.2 26.8 -0.4 -16.0 78 1019 B I E +C 93 0B 98 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.705 35.1 163.6 -77.6 127.8 23.7 1.0 -17.5 79 1020 B R E -C 92 0B 55 13,-2.7 13,-2.9 -2,-0.5 2,-0.4 -0.893 29.3-123.1-133.5 175.9 21.2 2.1 -14.8 80 1021 B Y E -CD 91 104B 65 24,-2.2 24,-2.4 -2,-0.3 2,-0.4 -0.924 17.0-169.2-125.0 138.9 18.2 4.4 -14.9 81 1022 B F E -C 90 0B 22 9,-2.4 9,-2.7 -2,-0.4 2,-0.7 -0.929 31.1-113.7-119.0 147.5 17.3 7.5 -12.9 82 1023 B Y E -C 89 0B 24 -2,-0.4 2,-0.8 7,-0.2 7,-0.2 -0.770 25.7-153.5 -73.6 118.5 14.0 9.2 -12.7 83 1024 B N E >> -C 88 0B 43 5,-2.9 4,-1.4 -2,-0.7 5,-1.2 -0.866 8.5-170.2 -90.6 107.1 14.3 12.6 -14.4 84 1025 B A T 45S+ 0 0 31 -2,-0.8 3,-0.3 -20,-0.5 -1,-0.2 0.925 84.7 53.6 -69.5 -42.8 11.7 14.8 -12.8 85 1026 B A T 45S+ 0 0 107 1,-0.2 -1,-0.2 2,-0.1 -2,-0.0 0.929 117.9 39.1 -55.2 -42.7 12.0 17.7 -15.2 86 1027 B A T 45S- 0 0 56 2,-0.2 -1,-0.2 1,-0.1 -2,-0.2 0.676 99.1-136.8 -82.8 -15.4 11.5 15.2 -18.0 87 1028 B G T <5S+ 0 0 44 -4,-1.4 2,-0.3 -3,-0.3 -3,-0.2 0.680 72.7 94.3 65.6 18.4 8.8 13.1 -16.3 88 1029 B A E S- 0 0 44 -26,-0.1 4,-1.6 1,-0.1 -26,-0.2 -0.947 75.0-113.8-142.4 167.7 15.4 -0.7 -15.3 107 1048 B A H > S+ 0 0 40 -2,-0.3 4,-2.2 2,-0.2 5,-0.2 0.884 116.1 52.9 -63.2 -43.3 13.3 2.2 -16.6 108 1049 B A H > S+ 0 0 67 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.877 106.7 52.8 -67.7 -41.0 10.1 0.6 -15.2 109 1050 B D H > S+ 0 0 29 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.920 109.9 48.6 -52.1 -47.5 11.6 0.3 -11.7 110 1051 B A H X S+ 0 0 0 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.922 113.3 46.7 -62.8 -44.9 12.6 4.0 -11.8 111 1052 B L H < S+ 0 0 78 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.928 112.2 51.4 -60.3 -49.3 9.0 5.0 -12.9 112 1053 B A H >< S+ 0 0 34 -4,-3.1 3,-0.7 1,-0.2 -2,-0.2 0.897 113.0 43.2 -57.0 -44.0 7.5 2.7 -10.2 113 1054 B A H 3< S+ 0 0 4 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.803 115.7 50.6 -68.2 -31.4 9.6 4.2 -7.4 114 1055 B b T 3< 0 0 0 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.169 360.0 360.0-106.0 20.1 9.0 7.7 -8.6 115 1056 B A < 0 0 96 -3,-0.7 -1,-0.2 -4,-0.3 -2,-0.1 0.326 360.0 360.0 92.4 360.0 5.2 7.8 -9.1