==== 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 3AUE . 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 . 483 8 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24123.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 243 50.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 16.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 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 . 41 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 54 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.3 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 2 6 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 . 2 1 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 . 8 0 0 0 0 0 8 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 5 3 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 0 135 0, 0.0 54,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 162.1 13.1 -2.3 14.7 2 2 A P > - 0 0 57 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.377 360.0-111.9 -67.9 157.3 14.6 -5.7 13.6 3 3 A A G > S+ 0 0 79 1,-0.3 3,-2.4 2,-0.2 4,-0.3 0.836 114.4 72.1 -60.5 -28.3 12.2 -8.2 12.0 4 4 A F G > S+ 0 0 66 1,-0.3 3,-1.3 2,-0.2 -1,-0.3 0.772 86.2 63.1 -55.8 -29.5 12.7 -10.3 15.1 5 5 A a G < S+ 0 0 0 -3,-1.7 20,-0.3 1,-0.3 -1,-0.3 0.597 95.8 59.2 -72.3 -18.2 10.6 -7.9 17.1 6 6 A L G < S+ 0 0 120 -3,-2.4 -1,-0.3 -4,-0.3 -2,-0.2 0.483 84.9 108.6 -89.3 -3.7 7.5 -8.7 14.9 7 7 A E S < S- 0 0 91 -3,-1.3 16,-0.1 -4,-0.3 3,-0.1 -0.496 75.4-115.0 -81.5 136.9 7.7 -12.4 15.8 8 8 A P - 0 0 50 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.246 50.3 -84.3 -62.6 160.4 5.1 -14.0 18.1 9 9 A P - 0 0 22 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.384 40.7-143.3 -67.2 147.3 6.6 -15.2 21.4 10 10 A Y + 0 0 84 33,-0.3 31,-0.3 1,-0.2 23,-0.1 -0.926 23.6 174.8-120.0 106.7 8.2 -18.7 21.2 11 11 A A - 0 0 50 -2,-0.6 25,-1.9 24,-0.1 3,-0.4 0.905 34.2-164.9 -73.2 -41.2 7.8 -20.9 24.3 12 12 A G - 0 0 26 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.100 36.4 -64.5 74.7-179.5 9.4 -23.7 22.5 13 13 A P S S+ 0 0 79 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.402 91.0 118.3 -90.1 8.2 9.4 -27.3 23.5 14 14 A G - 0 0 13 24,-0.4 23,-0.2 -3,-0.4 22,-0.0 -0.234 59.9-139.0 -74.7 163.9 11.3 -27.0 26.8 15 15 A K + 0 0 184 21,-0.2 22,-0.2 2,-0.0 -1,-0.1 0.428 64.5 110.7-100.4 1.2 10.0 -27.9 30.2 16 16 A A - 0 0 38 20,-2.9 2,-0.2 1,-0.1 22,-0.1 -0.304 62.0-139.6 -78.0 171.4 11.4 -25.0 32.2 17 17 A R + 0 0 98 19,-0.1 2,-0.5 20,-0.1 387,-0.2 -0.608 40.4 153.3-134.0 58.2 9.1 -22.4 33.7 18 18 A I E -A 35 0A 75 17,-2.7 17,-3.2 -2,-0.2 2,-0.4 -0.859 40.7-135.4-102.6 120.8 10.9 -19.1 33.1 19 19 A I E +A 34 0A 39 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.658 36.5 169.1 -67.1 124.0 9.1 -15.8 32.8 20 20 A R E -A 33 0A 71 13,-2.6 13,-1.9 -2,-0.4 2,-0.4 -0.822 27.3-117.6-125.0 172.6 10.7 -13.9 29.8 21 21 A Y E -AB 32 45A 61 24,-3.7 24,-1.7 -2,-0.3 2,-0.3 -0.916 23.6-177.7-119.4 142.8 9.6 -10.8 27.9 22 22 A F E -A 31 0A 5 9,-2.3 9,-3.0 -2,-0.4 2,-0.7 -0.944 32.0-110.2-127.9 152.9 8.7 -10.3 24.3 23 23 A Y E -A 30 0A 3 -2,-0.3 2,-0.8 7,-0.3 7,-0.3 -0.766 22.8-156.2 -81.1 118.0 7.8 -7.2 22.3 24 24 A N E >> -A 29 0A 31 5,-2.9 4,-1.8 -2,-0.7 5,-1.8 -0.855 10.0-171.8 -93.3 106.4 4.2 -7.3 21.3 25 25 A A T 45S+ 0 0 34 -2,-0.8 3,-0.2 -20,-0.3 -1,-0.2 0.946 81.9 48.6 -73.5 -47.8 4.2 -5.0 18.2 26 26 A A T 45S+ 0 0 49 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.870 117.9 43.4 -61.6 -30.4 0.5 -4.7 17.7 27 27 A A T 45S- 0 0 10 2,-0.2 -1,-0.2 120,-0.0 -2,-0.2 0.757 101.7-132.7 -85.1 -21.2 0.1 -3.9 21.4 28 28 A G T <5S+ 0 0 7 -4,-1.8 2,-0.3 1,-0.3 -3,-0.2 0.901 71.0 96.1 71.9 37.9 3.0 -1.5 21.6 29 29 A A E S- 0 0 40 -26,-0.1 4,-1.9 1,-0.1 -26,-0.1 -0.975 73.0-110.9-158.4 155.4 12.9 -7.9 31.4 48 48 A A H > S+ 0 0 21 -2,-0.3 4,-2.3 1,-0.2 3,-0.3 0.944 118.4 58.6 -55.1 -47.8 10.4 -5.5 30.0 49 49 A A H > S+ 0 0 67 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.894 105.2 47.5 -45.9 -51.9 13.2 -2.9 29.9 50 50 A D H > S+ 0 0 88 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.841 111.1 51.9 -64.4 -36.2 15.5 -5.1 27.7 51 51 A A H X S+ 0 0 0 -4,-1.9 4,-1.5 -3,-0.3 -2,-0.2 0.936 112.4 45.3 -65.2 -43.4 12.5 -5.8 25.3 52 52 A L H X S+ 0 0 12 -4,-2.3 4,-3.5 2,-0.2 -2,-0.2 0.888 110.2 53.0 -68.2 -40.5 11.8 -2.1 24.9 53 53 A A H < S+ 0 0 69 -4,-2.6 4,-0.2 -5,-0.2 -1,-0.2 0.897 114.3 43.5 -61.5 -38.4 15.4 -1.1 24.4 54 54 A A H < S+ 0 0 34 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.832 135.6 12.5 -73.0 -31.5 15.7 -3.7 21.6 55 55 A a H < S+ 0 0 1 -4,-1.5 -3,-0.2 -5,-0.1 -2,-0.2 0.481 128.0 44.2-132.0 -14.2 12.4 -2.8 19.9 56 56 A A < 0 0 0 -4,-3.5 158,-1.7 -5,-0.2 -3,-0.2 0.036 360.0 360.0-119.2 29.5 10.7 0.4 21.2 57 57 A A 0 0 91 -4,-0.2 -4,-0.1 156,-0.2 -3,-0.1 0.243 360.0 360.0 -52.1 360.0 14.1 2.1 20.9 58 !* 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 59 1 B R 0 0 134 0, 0.0 54,-0.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 146.6 1.8 -2.5 -11.0 60 2 B P > - 0 0 48 0, 0.0 3,-1.6 0, 0.0 4,-0.4 -0.244 360.0-118.8 -59.6 147.9 3.2 -6.1 -11.7 61 3 B A G > S+ 0 0 84 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.837 113.4 66.8 -53.5 -33.8 1.0 -8.6 -13.6 62 4 B F G > S+ 0 0 59 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.733 86.8 68.2 -61.8 -27.6 1.1 -10.7 -10.4 63 5 B b G < S+ 0 0 0 -3,-1.6 20,-0.4 1,-0.2 -1,-0.3 0.653 94.6 56.0 -63.3 -25.2 -0.9 -8.1 -8.6 64 6 B L G < S+ 0 0 107 -3,-1.7 -1,-0.2 -4,-0.4 -2,-0.2 0.510 85.7 103.3 -90.0 -5.1 -4.0 -8.9 -10.7 65 7 B E S < S- 0 0 99 -3,-1.0 18,-0.1 -4,-0.3 16,-0.1 -0.549 77.1-115.4 -73.8 138.2 -4.0 -12.7 -9.8 66 8 B P - 0 0 92 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.341 48.7 -80.5 -71.0 165.1 -6.5 -14.0 -7.3 67 9 B P - 0 0 19 0, 0.0 2,-0.6 0, 0.0 35,-0.1 -0.272 40.0-145.0 -67.1 144.4 -5.0 -15.4 -4.1 68 10 B Y + 0 0 88 33,-0.3 31,-0.3 1,-0.2 26,-0.2 -0.897 19.4 179.0-122.6 100.1 -3.6 -19.0 -4.2 69 11 B A - 0 0 48 -2,-0.6 25,-2.3 24,-0.1 3,-0.3 0.900 33.1-162.5 -63.2 -41.3 -4.0 -21.0 -1.1 70 12 B G - 0 0 26 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.007 34.2 -67.8 75.9 174.5 -2.4 -24.0 -2.7 71 13 B P S S+ 0 0 78 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.466 91.8 114.7 -82.2 -5.4 -2.4 -27.7 -1.7 72 14 B G - 0 0 13 24,-0.5 23,-0.2 -3,-0.3 22,-0.0 -0.224 62.2-140.4 -70.2 163.1 -0.4 -27.3 1.5 73 15 B K + 0 0 184 21,-0.2 22,-0.2 2,-0.0 -1,-0.1 0.408 62.3 116.4-107.5 1.4 -1.8 -28.0 5.0 74 16 B A - 0 0 33 20,-3.3 21,-0.1 1,-0.1 22,-0.1 -0.159 59.3-141.6 -62.7 166.0 -0.1 -25.0 6.8 75 17 B R + 0 0 92 2,-0.1 2,-0.5 19,-0.1 78,-0.2 -0.398 41.0 151.1-132.4 55.1 -2.5 -22.5 8.3 76 18 B I E -D 93 0B 57 17,-2.1 17,-3.4 414,-0.0 2,-0.4 -0.776 40.7-137.5 -98.7 123.6 -0.7 -19.2 7.6 77 19 B I E +D 92 0B 2 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.661 34.5 167.8 -71.9 126.9 -2.5 -15.9 7.2 78 20 B R E -D 91 0B 71 13,-2.6 13,-2.2 -2,-0.4 2,-0.4 -0.821 27.2-117.6-128.2 176.5 -0.9 -14.0 4.3 79 21 B Y E -DE 90 103B 9 24,-2.8 24,-2.3 -2,-0.3 2,-0.3 -0.908 22.1-174.5-121.8 147.4 -2.0 -10.9 2.3 80 22 B F E -D 89 0B 6 9,-2.4 9,-2.6 -2,-0.4 2,-0.8 -0.960 32.2-109.3-129.8 154.8 -2.8 -10.3 -1.2 81 23 B Y E -D 88 0B 4 -2,-0.3 2,-1.0 7,-0.2 7,-0.3 -0.770 26.0-159.0 -79.3 115.5 -3.6 -7.3 -3.3 82 24 B N E >> -D 87 0B 42 5,-2.6 5,-1.7 -2,-0.8 4,-0.9 -0.828 8.3-172.6 -92.0 101.4 -7.2 -7.5 -4.2 83 25 B A T >45S+ 0 0 37 -2,-1.0 3,-1.4 -20,-0.4 -1,-0.2 0.936 80.1 56.4 -65.5 -47.6 -7.3 -5.2 -7.2 84 26 B A T 345S+ 0 0 108 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.833 118.4 37.5 -52.8 -29.9 -11.1 -5.1 -7.8 85 27 B A T 345S- 0 0 38 -3,-0.5 -1,-0.3 2,-0.2 -2,-0.2 0.559 100.7-134.4 -94.0 -9.6 -11.2 -3.9 -4.2 86 28 B G T <<5S+ 0 0 8 -3,-1.4 2,-0.3 -4,-0.9 -3,-0.2 0.909 71.3 103.5 47.9 45.8 -8.2 -1.7 -4.2 87 29 B A E S- 0 0 38 -26,-0.1 4,-2.0 1,-0.1 -26,-0.1 -0.956 75.1-111.7-156.5 156.0 1.5 -7.9 5.9 106 48 B A H > S+ 0 0 22 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.907 118.6 56.9 -62.8 -40.8 -1.0 -5.6 4.2 107 49 B A H > S+ 0 0 69 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.907 105.7 48.3 -56.9 -47.3 1.8 -3.0 4.1 108 50 B D H > S+ 0 0 89 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.931 113.3 48.6 -59.0 -46.4 4.2 -5.3 2.1 109 51 B A H X S+ 0 0 0 -4,-2.0 4,-1.7 1,-0.2 5,-0.2 0.919 113.6 46.1 -59.5 -46.5 1.3 -6.2 -0.4 110 52 B L H X S+ 0 0 3 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.879 108.7 54.9 -65.8 -43.6 0.4 -2.5 -0.9 111 53 B A H < S+ 0 0 65 -4,-2.7 4,-0.3 -5,-0.2 -2,-0.2 0.934 115.3 41.6 -55.0 -41.9 4.1 -1.4 -1.3 112 54 B A H < S+ 0 0 34 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.859 132.4 18.7 -66.7 -36.4 4.4 -4.1 -4.1 113 55 B b H < S+ 0 0 2 -4,-1.7 -3,-0.2 -5,-0.1 -2,-0.2 0.528 126.3 42.1-125.4 -17.3 1.1 -3.5 -5.8 114 56 B A S < S+ 0 0 0 -4,-2.6 164,-1.9 -5,-0.2 -3,-0.1 0.097 82.4 147.5-123.6 21.8 -0.4 -0.1 -4.9 115 57 B A - 0 0 54 -4,-0.3 -4,-0.1 162,-0.2 -3,-0.0 -0.198 45.7-124.2 -61.7 142.5 2.9 1.9 -5.1 116 58 B A + 0 0 32 161,-0.1 163,-0.2 163,-0.1 2,-0.1 -0.124 62.8 83.0 -67.5 175.3 3.3 5.6 -6.1 117 59 B G 0 0 74 161,-0.1 0, 0.0 163,-0.0 0, 0.0 -0.363 360.0 360.0 116.0 164.6 5.7 6.4 -9.0 118 60 B G 0 0 135 -2,-0.1 -2,-0.0 0, 0.0 0, 0.0 -0.580 360.0 360.0 -71.1 360.0 5.8 6.5 -12.8 119 !* 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 0.0 120 1 C R 0 0 185 0, 0.0 54,-0.1 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 137.9 -17.0 -5.0 28.3 121 2 C P > - 0 0 46 0, 0.0 3,-1.2 0, 0.0 4,-0.1 -0.447 360.0-129.3 -64.0 140.2 -17.9 -8.7 28.0 122 3 C A G > S+ 0 0 86 1,-0.2 3,-1.4 2,-0.2 4,-0.2 0.680 105.9 71.5 -62.5 -17.9 -15.2 -10.9 29.7 123 4 C F G > S+ 0 0 32 1,-0.3 3,-1.9 2,-0.2 -1,-0.2 0.814 82.3 72.6 -68.7 -24.8 -15.1 -12.9 26.5 124 5 C c G < S+ 0 0 0 -3,-1.2 20,-0.5 1,-0.3 -1,-0.3 0.625 93.8 53.9 -62.6 -16.8 -13.4 -9.9 24.9 125 6 C L G < S+ 0 0 118 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.530 84.3 106.5 -94.2 -10.2 -10.2 -10.7 26.9 126 7 C E S < S- 0 0 63 -3,-1.9 16,-0.1 -4,-0.2 3,-0.1 -0.445 73.9-117.3 -68.6 143.2 -9.9 -14.4 25.7 127 8 C P - 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