==== 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 3AUI . 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) . 6627.0 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 0 174 0, 0.0 54,-0.1 0, 0.0 108,-0.1 0.000 360.0 360.0 360.0 159.0 5.7 -5.0 -8.4 2 2 A P > - 0 0 12 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.319 360.0-118.1 -56.8 151.7 9.5 -4.2 -8.8 3 3 A A G > S+ 0 0 69 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.864 111.9 67.4 -61.8 -33.4 11.8 -7.1 -7.8 4 4 A F G > S+ 0 0 1 1,-0.3 3,-1.4 2,-0.2 -1,-0.3 0.671 83.5 73.2 -58.3 -22.5 13.3 -4.8 -5.1 5 5 A a G < S+ 0 0 0 -3,-1.4 20,-0.6 1,-0.3 -1,-0.3 0.645 92.3 57.5 -65.0 -21.4 9.9 -4.9 -3.2 6 6 A L G < S+ 0 0 112 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.456 83.9 111.6 -88.8 -3.1 10.8 -8.5 -2.2 7 7 A E S < S- 0 0 51 -3,-1.4 18,-0.1 -4,-0.2 16,-0.1 -0.510 71.3-119.4 -73.7 134.7 14.1 -7.5 -0.5 8 8 A P - 0 0 103 0, 0.0 35,-0.2 0, 0.0 2,-0.1 -0.320 49.6 -82.5 -54.0 154.5 14.5 -7.8 3.3 9 9 A P - 0 0 54 0, 0.0 2,-0.7 0, 0.0 35,-0.1 -0.415 39.8-145.0 -65.8 140.3 15.3 -4.4 4.9 10 10 A Y + 0 0 78 33,-0.3 31,-0.3 1,-0.2 26,-0.1 -0.831 22.3 175.8-113.0 91.2 19.0 -3.3 4.8 11 11 A A - 0 0 47 -2,-0.7 25,-2.9 24,-0.1 3,-0.4 0.856 35.6-159.5 -55.2 -36.3 20.1 -1.4 7.9 12 12 A G - 0 0 25 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.056 33.8 -69.2 71.8-179.4 23.7 -1.3 6.4 13 13 A P S S+ 0 0 83 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.315 92.3 117.8 -86.6 4.9 27.0 -0.8 8.3 14 14 A G - 0 0 22 24,-0.5 23,-0.2 -3,-0.4 22,-0.0 -0.350 62.4-139.2 -86.6 159.2 26.4 2.9 9.1 15 15 A K + 0 0 206 -2,-0.1 22,-0.2 21,-0.1 -1,-0.1 0.475 65.2 111.9 -94.8 -0.8 26.0 4.6 12.5 16 16 A A - 0 0 41 20,-2.3 2,-0.4 1,-0.1 22,-0.1 -0.208 60.3-141.5 -64.1 161.5 23.1 7.0 11.6 17 17 A R + 0 0 226 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.777 36.4 157.8-127.2 90.9 19.7 6.3 13.3 18 18 A I E -A 35 0A 54 17,-1.9 17,-3.1 -2,-0.4 2,-0.4 -0.965 38.4-133.8-123.7 122.9 17.1 7.0 10.7 19 19 A I E +A 34 0A 106 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.608 40.1 161.8 -74.8 122.6 13.5 5.7 10.7 20 20 A R E -A 33 0A 59 13,-2.4 13,-2.8 -2,-0.4 2,-0.4 -0.833 30.2-118.1-136.7 172.5 12.7 4.4 7.3 21 21 A Y E -AB 32 45A 65 24,-3.1 24,-2.2 -2,-0.3 2,-0.3 -0.918 17.4-171.4-121.8 140.9 10.1 2.0 5.6 22 22 A F E -A 31 0A 21 9,-2.5 9,-1.8 -2,-0.4 2,-0.7 -0.927 31.1-115.4-120.3 152.9 10.3 -1.2 3.7 23 23 A Y E -A 30 0A 16 -2,-0.3 2,-1.0 7,-0.2 7,-0.2 -0.816 25.1-153.8 -83.4 118.7 7.6 -3.0 1.8 24 24 A N E >> -A 29 0A 39 5,-3.6 4,-2.3 -2,-0.7 5,-1.9 -0.796 12.4-176.0 -90.5 92.8 7.1 -6.4 3.6 25 25 A A T 45S+ 0 0 40 -2,-1.0 -1,-0.2 -20,-0.6 -19,-0.1 0.843 81.1 57.7 -63.2 -31.6 5.7 -8.5 0.8 26 26 A A T 45S+ 0 0 103 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.943 118.5 32.9 -60.6 -43.2 5.2 -11.5 3.1 27 27 A A T 45S- 0 0 59 2,-0.2 -2,-0.2 -3,-0.1 -1,-0.2 0.710 103.3-131.9 -83.0 -22.6 3.0 -9.3 5.3 28 28 A G T <5S+ 0 0 44 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.909 72.8 105.9 64.3 44.5 1.6 -7.3 2.3 29 29 A A E S- 0 0 37 -26,-0.1 4,-1.7 1,-0.1 3,-0.2 -0.956 74.2-115.9-138.6 157.8 7.2 7.0 4.6 48 48 A A H > S+ 0 0 35 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.916 116.9 61.5 -56.5 -34.4 4.8 4.0 4.5 49 49 A A H > S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.885 104.2 44.3 -65.1 -41.2 3.1 5.9 1.7 50 50 A D H > S+ 0 0 20 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.868 111.8 53.9 -66.7 -39.9 6.1 6.0 -0.6 51 51 A A H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.915 114.4 41.1 -61.6 -42.1 6.8 2.3 0.1 52 52 A L H X S+ 0 0 67 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.841 109.9 56.8 -76.2 -37.3 3.2 1.4 -0.9 53 53 A A H < S+ 0 0 58 -4,-2.2 4,-0.4 -5,-0.2 -2,-0.2 0.943 116.4 38.9 -52.0 -50.4 3.1 3.7 -3.9 54 54 A A H < S+ 0 0 4 -4,-2.3 -2,-0.2 59,-0.2 -1,-0.2 0.882 128.9 26.9 -68.2 -40.8 6.2 1.9 -5.2 55 55 A a H < S+ 0 0 1 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.461 126.0 35.2-112.5 -8.1 5.4 -1.8 -4.2 56 56 A A S < S+ 0 0 53 -4,-2.3 -3,-0.1 -5,-0.1 -2,-0.1 0.187 89.1 122.4-137.5 21.8 1.6 -2.1 -4.1 57 57 A A 0 0 73 -4,-0.4 -4,-0.1 -5,-0.1 -3,-0.1 -0.066 360.0 360.0 -76.1 169.8 0.3 0.2 -6.9 58 58 A A 0 0 154 58,-0.1 -2,-0.0 -5,-0.0 0, 0.0 -0.701 360.0 360.0 127.6 360.0 -1.7 -0.0 -10.1 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 0 189 0, 0.0 54,-0.1 0, 0.0 -10,-0.1 0.000 360.0 360.0 360.0 126.2 6.8 10.6 -4.1 61 2 B P > - 0 0 7 0, 0.0 3,-1.2 0, 0.0 4,-0.1 -0.338 360.0-133.9 -61.7 141.0 10.4 10.0 -2.6 62 3 B A G > S+ 0 0 81 1,-0.2 3,-2.4 2,-0.2 4,-0.2 0.817 103.2 71.3 -63.2 -31.1 12.8 13.0 -2.5 63 4 B F G > S+ 0 0 20 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.708 80.7 75.5 -58.5 -19.6 15.6 10.7 -3.9 64 5 B b G < S+ 0 0 1 -3,-1.2 20,-0.6 1,-0.2 -1,-0.3 0.566 94.1 53.0 -63.8 -12.3 13.5 10.9 -7.2 65 6 B L G < S+ 0 0 119 -3,-2.4 -1,-0.2 18,-0.1 -2,-0.2 0.395 81.2 116.8-104.4 -3.0 15.0 14.4 -7.5 66 7 B E S < S- 0 0 60 -3,-1.3 16,-0.1 -4,-0.2 3,-0.1 -0.463 70.2-121.4 -58.1 133.1 18.8 13.4 -7.0 67 8 B P - 0 0 108 0, 0.0 35,-0.2 0, 0.0 -2,-0.1 -0.436 48.4 -86.1 -63.7 151.1 21.0 14.1 -10.1 68 9 B P - 0 0 58 0, 0.0 2,-0.5 0, 0.0 35,-0.1 -0.308 39.3-145.5 -67.2 154.8 22.5 10.8 -11.3 69 10 B Y - 0 0 95 33,-0.3 31,-0.3 1,-0.2 23,-0.0 -0.889 18.9-179.6-128.8 100.0 25.7 9.5 -9.7 70 11 B A - 0 0 52 -2,-0.5 25,-2.0 24,-0.1 27,-0.4 0.891 36.7-151.1 -60.1 -45.1 28.3 7.6 -11.8 71 12 B G - 0 0 23 1,-0.2 27,-0.1 23,-0.1 -1,-0.1 -0.146 30.8 -74.8 93.4 168.4 30.6 7.2 -8.9 72 13 B P S S+ 0 0 86 0, 0.0 -1,-0.2 0, 0.0 26,-0.1 0.387 92.4 118.2 -77.0 -0.5 34.4 6.8 -8.8 73 14 B G - 0 0 20 24,-0.4 23,-0.2 -3,-0.3 22,-0.0 -0.297 62.5-141.3 -78.7 158.0 34.2 3.2 -10.1 74 15 B K + 0 0 194 21,-0.1 22,-0.2 -2,-0.1 -1,-0.1 0.562 65.1 113.4 -94.9 -11.4 35.7 1.7 -13.4 75 16 B A - 0 0 44 20,-2.0 2,-0.3 1,-0.1 22,-0.1 -0.113 61.4-141.3 -55.7 160.4 32.7 -0.6 -14.1 76 17 B R + 0 0 223 19,-0.1 2,-0.5 20,-0.1 19,-0.2 -0.654 38.3 158.2-131.2 71.3 30.6 0.1 -17.2 77 18 B I E -C 94 0B 53 17,-2.5 17,-3.7 -2,-0.3 2,-0.6 -0.874 38.3-134.8-109.4 123.2 27.0 -0.7 -16.0 78 19 B I E +C 93 0B 93 -2,-0.5 2,-0.3 15,-0.2 15,-0.2 -0.693 37.5 162.9 -74.8 118.7 23.9 0.7 -17.6 79 20 B R E -C 92 0B 72 13,-2.6 13,-2.9 -2,-0.6 2,-0.4 -0.786 28.3-126.5-125.2 176.6 21.5 1.9 -14.8 80 21 B Y E -CD 91 104B 65 24,-1.9 24,-2.1 11,-0.3 2,-0.3 -0.946 15.0-168.2-129.6 137.7 18.4 4.2 -14.9 81 22 B F E -C 90 0B 24 9,-2.5 9,-2.7 -2,-0.4 2,-0.6 -0.937 30.9-113.1-119.7 153.8 17.5 7.3 -12.9 82 23 B Y E -C 89 0B 25 -2,-0.3 2,-0.9 7,-0.2 7,-0.3 -0.768 24.8-153.3 -82.2 123.4 14.1 9.0 -12.7 83 24 B N E >> -C 88 0B 45 5,-3.1 4,-1.5 -2,-0.6 5,-1.3 -0.850 8.1-168.8 -98.4 98.2 14.5 12.4 -14.4 84 25 B A T 45S+ 0 0 41 -2,-0.9 -1,-0.2 -20,-0.6 3,-0.1 0.894 84.3 51.7 -60.4 -36.9 11.7 14.4 -12.6 85 26 B A T 45S+ 0 0 104 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.803 117.5 38.4 -74.5 -27.4 12.0 17.3 -15.1 86 27 B A T 45S- 0 0 57 -3,-0.5 -1,-0.2 2,-0.2 -2,-0.2 0.564 103.4-135.3 -87.9 -12.0 11.6 15.0 -18.1 87 28 B G T <5 + 0 0 44 -4,-1.5 2,-0.3 1,-0.2 -3,-0.2 0.849 70.0 93.5 57.4 35.8 9.1 12.8 -16.3 88 29 B A E S- 0 0 40 -26,-0.1 4,-1.4 1,-0.1 -26,-0.2 -0.926 73.7-118.7-136.3 157.6 15.5 -1.1 -15.3 107 48 B A H > S+ 0 0 39 -2,-0.3 4,-2.4 2,-0.2 5,-0.2 0.890 115.5 58.3 -58.3 -41.6 13.5 2.0 -16.5 108 49 B A H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.889 104.3 52.4 -59.9 -39.7 10.3 0.3 -15.3 109 50 B D H > S+ 0 0 20 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.879 108.4 48.0 -58.3 -51.1 11.8 0.1 -11.7 110 51 B A H X S+ 0 0 0 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.886 114.1 47.4 -59.3 -45.7 12.7 3.9 -11.6 111 52 B L H X S+ 0 0 71 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.898 111.6 50.1 -63.6 -45.1 9.2 4.8 -12.9 112 53 B A H < S+ 0 0 39 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.864 114.9 44.3 -59.3 -39.5 7.5 2.5 -10.4 113 54 B A H < S+ 0 0 6 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.870 129.0 23.6 -75.6 -30.9 9.6 4.0 -7.5 114 55 B b H < S+ 0 0 1 -4,-2.1 -2,-0.2 -5,-0.1 -3,-0.2 0.490 110.7 55.0-114.6 -12.3 9.1 7.7 -8.6 115 56 B A < 0 0 41 -4,-2.6 -3,-0.1 -5,-0.1 -27,-0.0 0.068 360.0 360.0-108.5-150.6 6.0 8.3 -10.7 116 57 B A 0 0 149 -56,-0.0 -4,-0.1 -59,-0.0 -58,-0.1 0.101 360.0 360.0-173.7 360.0 2.2 7.8 -10.7