==== 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 3AUG . 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 . 115 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6567.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 59 51.3 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 . 14 12.2 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 11.3 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 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 1 A R 0 0 174 0, 0.0 54,-0.1 0, 0.0 109,-0.1 0.000 360.0 360.0 360.0 157.8 -26.7 -8.1 -8.4 2 2 A P > - 0 0 14 0, 0.0 3,-1.8 0, 0.0 4,-0.2 -0.276 360.0-121.2 -57.5 144.8 -22.9 -7.4 -8.7 3 3 A A G > S+ 0 0 71 1,-0.3 3,-2.2 2,-0.2 4,-0.2 0.816 109.5 68.6 -56.5 -32.1 -20.5 -10.1 -7.6 4 4 A F G > S+ 0 0 7 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.765 85.6 70.0 -62.8 -20.6 -19.0 -7.8 -5.1 5 5 A a G < S+ 0 0 0 -3,-1.8 20,-0.5 1,-0.3 -1,-0.3 0.642 93.3 57.1 -67.6 -16.4 -22.3 -7.9 -3.1 6 6 A L G < S+ 0 0 114 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.405 84.1 111.3 -93.9 -1.3 -21.5 -11.5 -2.2 7 7 A E S < S- 0 0 48 -3,-1.5 18,-0.1 -4,-0.2 16,-0.1 -0.549 72.4-118.9 -74.0 135.2 -18.1 -10.5 -0.6 8 8 A P - 0 0 103 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.304 48.3 -81.9 -57.5 155.5 -17.7 -10.8 3.2 9 9 A P - 0 0 54 0, 0.0 2,-0.7 0, 0.0 3,-0.1 -0.387 40.6-147.6 -65.3 141.8 -17.0 -7.4 4.9 10 10 A Y + 0 0 75 33,-0.3 31,-0.3 1,-0.2 26,-0.2 -0.852 21.9 174.8-117.6 95.2 -13.4 -6.4 4.8 11 11 A A - 0 0 48 -2,-0.7 25,-2.6 24,-0.1 27,-0.4 0.881 35.2-161.3 -60.7 -38.6 -12.3 -4.4 7.9 12 12 A G - 0 0 25 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.078 33.6 -66.0 77.6 178.7 -8.7 -4.4 6.6 13 13 A P S S+ 0 0 78 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.399 91.6 115.2 -86.6 2.0 -5.4 -3.8 8.4 14 14 A G - 0 0 25 24,-0.4 23,-0.2 -3,-0.4 24,-0.0 -0.268 62.4-137.9 -78.5 160.4 -6.0 -0.1 9.2 15 15 A K + 0 0 201 21,-0.1 22,-0.2 2,-0.1 -1,-0.1 0.455 65.5 112.5 -98.2 -1.7 -6.4 1.5 12.7 16 16 A A - 0 0 41 20,-2.2 2,-0.4 1,-0.1 22,-0.1 -0.244 61.1-140.4 -64.6 162.3 -9.3 3.9 11.9 17 17 A R + 0 0 225 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.715 38.3 156.3-128.0 75.7 -12.7 3.2 13.5 18 18 A I E -A 35 0A 57 17,-2.3 17,-3.4 -2,-0.4 2,-0.5 -0.911 38.5-135.9-113.3 121.6 -15.3 3.9 10.8 19 19 A I E +A 34 0A 110 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.665 37.6 164.1 -75.8 123.3 -18.7 2.4 10.8 20 20 A R E -A 33 0A 59 13,-2.6 13,-2.5 -2,-0.5 2,-0.4 -0.808 28.8-122.1-130.3 172.5 -19.5 1.2 7.3 21 21 A Y E -AB 32 45A 71 24,-2.7 24,-2.5 -2,-0.3 2,-0.3 -0.935 17.8-171.8-122.0 143.1 -22.2 -1.1 5.7 22 22 A F E -A 31 0A 14 9,-2.7 9,-2.2 -2,-0.4 2,-0.7 -0.921 32.4-111.6-121.7 155.1 -21.9 -4.2 3.6 23 23 A Y E -A 30 0A 15 -2,-0.3 2,-1.0 7,-0.2 7,-0.2 -0.810 25.9-152.9 -81.7 119.3 -24.7 -6.1 1.9 24 24 A N E >> -A 29 0A 37 5,-2.8 5,-1.7 -2,-0.7 4,-1.5 -0.830 11.1-172.9 -93.3 98.1 -25.1 -9.4 3.6 25 25 A A T 45S+ 0 0 40 -2,-1.0 -1,-0.2 -20,-0.5 -19,-0.1 0.855 81.3 56.7 -64.6 -34.1 -26.4 -11.5 0.8 26 26 A A T 45S+ 0 0 101 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.912 117.0 35.1 -60.9 -44.5 -27.1 -14.5 3.1 27 27 A A T 45S- 0 0 66 2,-0.2 -1,-0.2 -3,-0.1 -2,-0.2 0.620 103.1-131.6 -81.5 -17.6 -29.3 -12.4 5.3 28 28 A G T <5S+ 0 0 45 -4,-1.5 2,-0.3 1,-0.2 -3,-0.2 0.884 73.2 97.7 62.2 40.2 -30.7 -10.3 2.4 29 29 A A E S- 0 0 36 -26,-0.1 4,-1.9 1,-0.1 5,-0.2 -0.963 73.8-114.1-145.8 158.9 -25.0 3.9 4.7 48 48 A A H > S+ 0 0 34 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.912 117.3 58.6 -57.4 -41.7 -27.4 0.9 4.5 49 49 A A H > S+ 0 0 68 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.899 105.9 46.6 -57.2 -43.9 -29.2 2.8 1.8 50 50 A D H > S+ 0 0 28 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.894 112.5 50.3 -66.5 -40.7 -26.1 3.0 -0.4 51 51 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.921 113.6 45.6 -61.2 -44.2 -25.4 -0.7 0.1 52 52 A L H X S+ 0 0 66 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.857 108.9 54.6 -71.4 -34.9 -29.0 -1.6 -0.8 53 53 A A H < S+ 0 0 48 -4,-2.3 4,-0.3 -5,-0.2 -1,-0.2 0.887 115.7 40.5 -63.8 -37.9 -29.1 0.6 -3.9 54 54 A A H < S+ 0 0 3 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.855 129.2 26.8 -73.2 -37.2 -25.9 -1.1 -5.2 55 55 A a H < S+ 0 0 0 -4,-2.0 -2,-0.2 -5,-0.2 -3,-0.2 0.480 126.0 35.7-115.7 -7.4 -26.8 -4.7 -4.2 56 56 A A S < S+ 0 0 52 -4,-2.3 -3,-0.1 -5,-0.2 -1,-0.1 0.081 81.2 137.6-138.4 25.5 -30.6 -5.1 -4.0 57 57 A A - 0 0 66 -4,-0.3 -4,-0.1 1,-0.1 -3,-0.0 -0.199 57.7 -97.3 -69.8 159.9 -31.8 -2.8 -6.9 58 58 A A 0 0 105 -5,-0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.226 360.0 360.0 -67.9 165.5 -34.5 -3.7 -9.4 59 59 A G 0 0 131 -58,-0.0 0, 0.0 -2,-0.0 0, 0.0 -0.554 360.0 360.0 80.5 360.0 -33.6 -5.1 -12.9 60 !* 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 61 1 C R 0 0 151 0, 0.0 54,-0.1 0, 0.0 -11,-0.1 0.000 360.0 360.0 360.0 166.4 -25.3 7.7 -4.0 62 2 C P > - 0 0 6 0, 0.0 3,-1.5 0, 0.0 4,-0.1 -0.242 360.0-132.9 -55.0 139.0 -21.9 6.9 -2.6 63 3 C A G > S+ 0 0 81 1,-0.3 3,-2.5 2,-0.2 4,-0.2 0.833 103.3 71.4 -59.7 -29.8 -19.5 9.9 -2.5 64 4 C F G > S+ 0 0 18 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.709 79.0 75.9 -64.7 -16.4 -16.8 7.7 -4.0 65 5 C b G < S+ 0 0 1 -3,-1.5 20,-0.6 1,-0.3 -1,-0.3 0.628 94.2 53.1 -63.8 -14.3 -18.8 7.9 -7.3 66 6 C L G < S+ 0 0 119 -3,-2.5 -1,-0.3 -4,-0.1 -2,-0.2 0.350 84.2 113.5-102.7 0.1 -17.4 11.4 -7.5 67 7 C E S < S- 0 0 61 -3,-1.7 18,-0.1 -4,-0.2 16,-0.1 -0.521 70.8-120.2 -69.0 137.9 -13.7 10.3 -7.1 68 8 C P - 0 0 102 0, 0.0 35,-0.2 0, 0.0 -1,-0.1 -0.433 45.8 -87.9 -66.1 156.2 -11.4 10.8 -10.1 69 9 C P - 0 0 53 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.326 37.2-145.3 -65.7 150.4 -9.9 7.5 -11.2 70 10 C Y + 0 0 88 33,-0.3 31,-0.3 1,-0.1 26,-0.1 -0.915 19.8 178.8-123.4 104.3 -6.7 6.3 -9.6 71 11 C A - 0 0 49 -2,-0.5 25,-2.6 24,-0.1 27,-0.4 0.869 34.6-158.0 -65.1 -38.7 -4.2 4.4 -11.7 72 12 C G - 0 0 25 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.076 32.9 -69.6 77.3 175.8 -1.8 4.2 -8.9 73 13 C P S S+ 0 0 90 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.412 91.4 115.5 -86.3 1.0 2.0 3.6 -9.0 74 14 C G - 0 0 20 24,-0.4 23,-0.2 -3,-0.3 24,-0.0 -0.298 61.5-140.5 -75.4 158.3 1.8 -0.0 -10.2 75 15 C K + 0 0 203 21,-0.1 22,-0.2 22,-0.1 -1,-0.1 0.465 64.3 113.7 -95.2 -5.7 3.1 -1.4 -13.5 76 16 C A - 0 0 42 20,-2.0 2,-0.4 1,-0.1 22,-0.1 -0.218 62.2-138.7 -63.3 161.6 0.3 -3.8 -14.2 77 17 C R + 0 0 221 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.669 39.5 156.4-126.2 72.4 -1.9 -3.1 -17.2 78 18 C I E -C 95 0B 55 17,-2.4 17,-3.4 -2,-0.4 2,-0.6 -0.884 38.7-134.7-107.4 124.6 -5.4 -3.9 -16.0 79 19 C I E +C 94 0B 105 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.672 36.4 165.8 -77.1 120.0 -8.5 -2.3 -17.5 80 20 C R E -C 93 0B 53 13,-2.6 13,-2.6 -2,-0.6 2,-0.4 -0.770 27.2-124.6-123.7 176.2 -10.9 -1.2 -14.7 81 21 C Y E -CD 92 105B 66 24,-2.2 24,-2.2 -2,-0.3 2,-0.4 -0.963 15.9-169.1-128.8 139.2 -13.9 1.1 -14.7 82 22 C F E -C 91 0B 23 9,-2.5 9,-2.7 -2,-0.4 2,-0.6 -0.930 30.8-114.1-119.6 149.1 -14.8 4.2 -12.8 83 23 C Y E -C 90 0B 17 -2,-0.4 2,-0.9 7,-0.2 7,-0.2 -0.767 24.8-155.3 -79.1 120.3 -18.2 5.9 -12.7 84 24 C N E >> -C 89 0B 41 5,-2.7 5,-1.6 -2,-0.6 4,-1.3 -0.869 7.7-170.3 -96.5 101.7 -17.9 9.3 -14.3 85 25 C A T 45S+ 0 0 29 -2,-0.9 -1,-0.2 -20,-0.6 -19,-0.1 0.826 83.4 55.9 -64.3 -34.6 -20.7 11.3 -12.7 86 26 C A T 45S+ 0 0 103 1,-0.2 -1,-0.2 -3,-0.1 -20,-0.0 0.834 116.8 37.0 -66.3 -34.2 -20.3 14.2 -15.1 87 27 C A T 45S- 0 0 57 -3,-0.5 -1,-0.2 2,-0.2 -2,-0.2 0.595 102.3-133.8 -89.3 -15.4 -20.8 11.8 -18.1 88 28 C G T <5S+ 0 0 44 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.808 73.2 92.2 62.4 32.6 -23.4 9.7 -16.2 89 29 C A E S- 0 0 39 -26,-0.1 4,-1.7 1,-0.1 -26,-0.1 -0.972 74.3-117.9-146.0 157.9 -16.9 -4.1 -15.3 108 48 C A H > S+ 0 0 37 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.892 116.3 56.3 -61.7 -40.4 -18.8 -1.1 -16.5 109 49 C A H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.877 105.4 51.3 -60.8 -38.7 -22.0 -2.8 -15.2 110 50 C D H > S+ 0 0 28 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 110.0 49.1 -64.1 -43.3 -20.5 -3.0 -11.7 111 51 C A H X S+ 0 0 0 -4,-1.7 4,-1.6 2,-0.2 -2,-0.2 0.915 112.6 47.5 -61.6 -45.1 -19.6 0.7 -11.7 112 52 C L H < S+ 0 0 75 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.901 111.7 50.7 -63.6 -40.7 -23.1 1.7 -12.8 113 53 C A H >< S+ 0 0 32 -4,-2.2 3,-1.0 1,-0.2 -2,-0.2 0.910 111.4 47.5 -65.5 -40.8 -24.7 -0.5 -10.2 114 54 C A H 3< S+ 0 0 3 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.824 117.3 42.2 -67.7 -31.5 -22.6 0.9 -7.4 115 55 C b T 3< 0 0 0 -4,-1.6 -1,-0.2 1,-0.3 -2,-0.2 0.146 360.0 360.0-109.3 20.6 -23.3 4.4 -8.4 116 56 C A < 0 0 93 -3,-1.0 -1,-0.3 -66,-0.1 -2,-0.1 -0.217 360.0 360.0 43.9 360.0 -27.0 3.9 -9.2