==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-AUG-07 2QYI . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.KHAMRUI,J.DASGUPTA,J.K.DATTAGUPTA,U.SEN . 796 4 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32620.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 510 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 266 33.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 95 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 59 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 3 0 1 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 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 . 28 10 6 18 7 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 2 0 2 2 1 2 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 16 A I 0 0 1 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 131.8 16.6 10.3 14.3 2 17 A V B +A 171 0A 10 169,-3.0 169,-2.3 1,-0.2 123,-0.1 -0.900 360.0 8.2-108.7 135.8 19.9 9.2 12.7 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.765 103.9 118.7 70.3 25.1 20.9 10.3 9.2 4 19 A G - 0 0 31 -3,-0.3 2,-0.3 134,-0.1 134,-0.2 -0.114 56.0-117.7-103.8-156.8 18.0 12.8 9.0 5 20 A Y E -B 137 0B 94 132,-2.6 132,-3.0 -3,-0.1 2,-0.6 -0.936 35.5 -82.4-143.4 164.2 17.6 16.5 8.7 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.583 39.1-153.3 -70.7 116.2 16.2 19.5 10.6 7 22 A a - 0 0 19 128,-1.6 -1,-0.2 -2,-0.6 129,-0.1 0.954 35.9-107.5 -54.8 -60.6 12.5 19.5 9.9 8 23 A G > - 0 0 26 127,-0.4 3,-2.5 4,-0.0 4,-0.3 -0.096 46.7 -61.3 129.1 130.0 11.7 23.2 10.4 9 24 A A T 3 S- 0 0 49 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.047 120.4 -11.7 -39.7 123.7 9.8 24.8 13.2 10 25 A N T 3 S+ 0 0 26 42,-0.5 -1,-0.3 2,-0.1 43,-0.1 0.774 92.3 128.8 52.0 31.9 6.3 23.4 13.3 11 26 A T S < S+ 0 0 82 -3,-2.5 -1,-0.1 1,-0.3 -2,-0.1 0.569 76.8 49.3 -87.5 -9.2 6.6 21.7 9.9 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.6 87,-0.1 -1,-0.3 -0.576 72.9 173.4-127.4 65.5 5.4 18.6 11.7 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-0.5 0, 0.0 38,-0.4 0.631 74.8 55.7 -47.1 -26.6 2.3 20.0 13.5 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-1.6 88,-0.1 2,-0.5 0.560 81.1 105.2 -89.8 -8.9 1.1 16.6 14.6 15 30 A Q E < +K 28 0C 5 -3,-2.6 37,-0.5 13,-0.2 36,-0.3 -0.605 49.5 179.5 -75.8 122.7 4.4 15.8 16.4 16 31 A V E -K 27 0C 2 11,-1.6 11,-1.0 -2,-0.5 2,-0.5 -0.800 22.3-131.6-118.5 162.9 4.0 16.1 20.2 17 32 A S E -KL 26 49C 2 32,-1.9 32,-2.2 -2,-0.3 2,-0.6 -0.954 9.6-142.9-121.5 118.2 6.5 15.5 23.0 18 33 A L E -KL 25 48C 0 7,-2.2 6,-2.3 -2,-0.5 7,-1.2 -0.675 29.4-161.5 -76.6 121.4 5.6 13.4 26.0 19 34 A N E +KL 23 47C 10 28,-3.0 28,-2.2 -2,-0.6 4,-0.2 -0.889 31.9 171.1-115.7 139.7 7.3 15.1 28.9 20 37 A S S S- 0 0 45 2,-3.4 3,-0.1 -2,-0.4 26,-0.1 -0.374 92.4 -51.3-135.7 52.3 8.2 13.9 32.4 21 38 A G S S+ 0 0 73 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.114 140.5 23.0 95.7 -17.7 10.3 16.8 33.7 22 39 A Y S S- 0 0 94 -4,-0.0 -2,-3.4 0, 0.0 2,-0.2 -0.950 107.8 -70.8-166.3 164.6 12.1 16.3 30.4 23 40 A H E +K 19 0C 21 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.453 50.9 155.6 -68.4 132.6 11.4 14.7 27.0 24 41 A F E + 0 0 8 -6,-2.3 267,-0.7 1,-0.4 2,-0.3 0.552 59.9 5.9-132.2 -18.5 11.1 10.9 27.0 25 42 A b E -K 18 0C 2 -7,-1.2 -7,-2.2 265,-0.1 -1,-0.4 -0.979 62.2-117.2-159.0 168.4 8.9 9.9 24.0 26 43 A G E -K 17 0C 1 151,-4.2 12,-0.4 -2,-0.3 2,-0.3 -0.459 27.9-177.9-101.7 177.9 7.1 11.2 20.9 27 44 A G E -K 16 0C 0 -11,-1.0 -11,-1.6 -2,-0.2 2,-0.4 -0.948 19.0-125.7-163.7 173.9 3.4 11.1 20.2 28 45 A S E -KM 15 36C 0 8,-1.2 8,-3.2 -2,-0.3 2,-0.5 -1.000 16.2-131.0-137.5 137.6 1.0 11.9 17.5 29 46 A L E + M 0 35C 0 -15,-1.6 74,-3.4 -2,-0.4 6,-0.2 -0.752 28.3 166.4 -89.3 124.5 -2.1 14.1 17.5 30 47 A I E S- 0 0 19 4,-2.5 2,-0.2 -2,-0.5 75,-0.2 0.449 71.6 -7.7-112.9 -5.9 -5.2 12.6 16.0 31 48 A N E > S- M 0 34C 43 3,-0.9 3,-1.7 70,-0.1 -1,-0.4 -0.892 87.6 -78.9 179.5 156.3 -7.8 15.1 17.4 32 49 A S T 3 S+ 0 0 36 1,-0.3 62,-3.3 -2,-0.2 60,-0.1 0.619 128.7 26.9 -39.8 -21.7 -7.9 18.1 19.8 33 50 A Q T 3 S+ 0 0 75 60,-0.2 57,-2.5 1,-0.1 2,-0.5 0.443 108.5 74.8-126.2 -1.2 -8.0 15.7 22.8 34 51 A W E < -MN 31 89C 8 -3,-1.7 -4,-2.5 55,-0.2 -3,-0.9 -0.955 46.9-176.0-126.5 129.3 -6.3 12.5 21.8 35 52 A V E -MN 29 88C 0 53,-3.2 53,-3.4 -2,-0.5 2,-0.5 -0.955 13.2-152.0-117.2 132.5 -2.6 11.6 21.3 36 53 A V E +MN 28 87C 0 -8,-3.2 -8,-1.2 -2,-0.4 51,-0.2 -0.917 31.9 142.4-108.5 121.9 -1.4 8.3 20.1 37 54 A S E - N 0 86C 0 49,-1.6 49,-2.3 -2,-0.5 2,-0.2 -0.436 51.5 -63.3-131.0-154.7 2.1 7.1 21.1 38 55 A A > - 0 0 0 -12,-0.4 3,-0.8 47,-0.3 47,-0.3 -0.679 32.0-126.6-103.1 158.0 3.6 3.7 22.1 39 56 A A G > S+ 0 0 1 -2,-0.2 3,-2.5 1,-0.2 -1,-0.1 0.934 107.8 58.7 -66.8 -46.4 2.7 1.4 25.0 40 57 A H G 3 S+ 0 0 15 1,-0.3 -1,-0.2 254,-0.1 255,-0.2 0.593 96.4 67.2 -62.5 -6.6 6.2 1.1 26.3 41 58 A b G < S+ 0 0 4 -3,-0.8 -1,-0.3 253,-0.1 2,-0.2 0.301 73.9 133.6 -93.6 7.9 6.2 4.9 26.7 42 59 A Y < + 0 0 83 -3,-2.5 2,-0.3 253,-0.1 253,-0.2 -0.404 24.3 154.2 -65.9 131.1 3.5 4.6 29.4 43 60 A K - 0 0 7 -2,-0.2 3,-0.4 182,-0.1 2,-0.4 -0.856 43.3-101.0-143.0 175.4 4.1 6.7 32.5 44 61 A S S S+ 0 0 80 -2,-0.3 182,-0.0 1,-0.2 23,-0.0 -0.813 99.8 10.7-102.2 143.6 2.1 8.3 35.3 45 62 A G S S- 0 0 67 -2,-0.4 -1,-0.2 1,-0.2 23,-0.0 0.816 81.7-175.8 61.2 34.5 1.4 12.0 35.1 46 63 A I - 0 0 1 -3,-0.4 21,-3.4 20,-0.1 2,-0.5 -0.326 14.7-149.0 -64.1 141.4 2.6 12.5 31.6 47 64 A Q E -LO 19 66C 48 -28,-2.2 -28,-3.0 19,-0.3 2,-0.6 -0.968 8.2-145.7-114.6 120.9 2.5 16.1 30.3 48 65 A V E -LO 18 65C 0 17,-2.0 17,-3.0 -2,-0.5 2,-0.7 -0.772 9.2-160.9 -89.7 120.7 1.9 16.5 26.6 49 66 A R E -LO 17 64C 46 -32,-2.2 -32,-1.9 -2,-0.6 3,-0.4 -0.890 13.2-169.0-105.9 108.9 3.8 19.4 25.0 50 67 A L E + O 0 63C 2 13,-3.2 13,-1.2 -2,-0.7 -34,-0.1 -0.470 60.3 29.7 -93.7 165.4 2.3 20.5 21.7 51 69 A G S S+ 0 0 6 -38,-0.4 10,-0.2 -36,-0.3 -1,-0.2 0.788 85.6 155.3 59.4 31.9 3.6 22.9 19.0 52 70 A E + 0 0 13 -37,-0.5 -42,-0.5 -3,-0.4 -1,-0.2 -0.344 25.3 146.8 -89.4 168.7 7.3 22.1 19.8 53 71 A D S S+ 0 0 13 4,-0.2 2,-1.0 1,-0.2 -1,-0.1 -0.031 82.3 38.7-153.8 -77.5 10.5 22.3 17.9 54 72 A N S > S- 0 0 23 80,-0.2 3,-0.7 1,-0.2 80,-0.2 -0.767 71.7-170.2 -84.3 106.8 13.3 23.2 20.3 55 73 A I T 3 S+ 0 0 25 78,-2.2 -1,-0.2 -2,-1.0 79,-0.1 0.604 82.0 52.7 -76.0 -10.5 12.2 21.2 23.3 56 74 A N T 3 S+ 0 0 113 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.479 108.2 52.0-103.2 -4.2 14.7 22.9 25.6 57 75 A V S < S- 0 0 73 -3,-0.7 2,-0.5 76,-0.2 -4,-0.2 -0.978 78.2-125.0-133.6 146.6 13.7 26.5 24.8 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.794 30.4 168.7 -90.6 124.9 10.4 28.3 24.8 59 77 A E - 0 0 102 -2,-0.5 -1,-0.1 -5,-0.1 -7,-0.0 0.487 55.5 -99.1-114.1 -7.9 9.7 30.0 21.5 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.330 103.5 79.9 111.3 -10.2 6.1 31.0 21.9 61 79 A N + 0 0 60 -10,-0.2 -9,-0.1 38,-0.0 38,-0.1 0.485 62.8 120.1-109.0 -2.5 4.0 28.3 20.2 62 80 A E - 0 0 31 -13,-0.0 -11,-0.2 1,-0.0 2,-0.2 0.016 41.0-165.7 -57.9 168.0 4.0 25.6 22.8 63 81 A Q E -O 50 0C 44 -13,-1.2 -13,-3.2 2,-0.0 2,-0.6 -0.714 4.6-164.0-158.2 96.9 0.9 24.1 24.4 64 82 A F E +O 49 0C 81 -15,-0.3 2,-0.4 -2,-0.2 -15,-0.2 -0.784 15.0 170.0 -90.1 122.1 1.5 22.0 27.6 65 83 A I E -O 48 0C 12 -17,-3.0 -17,-2.0 -2,-0.6 29,-0.1 -0.952 28.2-130.3-136.7 115.1 -1.5 19.9 28.5 66 84 A S E -O 47 0C 57 -2,-0.4 25,-1.5 -19,-0.2 26,-0.3 -0.242 28.7-103.4 -64.6 147.7 -1.3 17.3 31.2 67 85 A A E -P 90 0C 22 -21,-3.4 23,-0.2 23,-0.2 3,-0.2 -0.532 29.6-174.5 -74.4 131.5 -2.6 13.7 30.6 68 86 A S E S+ 0 0 65 21,-2.3 2,-0.3 1,-0.4 22,-0.2 0.683 76.2 7.1 -99.0 -22.2 -5.9 12.9 32.2 69 87 A K E -P 89 0C 110 20,-1.1 20,-2.4 2,-0.0 2,-0.6 -0.927 61.9-159.2-160.3 128.4 -6.0 9.2 31.3 70 88 A S E -P 88 0C 24 -2,-0.3 2,-0.8 18,-0.2 18,-0.2 -0.895 12.3-167.9-116.6 99.4 -3.3 7.1 29.6 71 89 A I E -P 87 0C 29 16,-2.7 16,-2.9 -2,-0.6 2,-0.2 -0.781 1.2-166.4 -94.3 103.3 -4.7 4.0 28.0 72 90 A V E -P 86 0C 50 -2,-0.8 14,-0.2 14,-0.2 12,-0.1 -0.561 41.3 -81.8 -82.8 151.0 -2.1 1.4 27.0 73 91 A H > - 0 0 25 12,-2.1 3,-1.3 10,-0.2 -1,-0.1 -0.234 32.2-133.2 -58.0 136.2 -3.3 -1.4 24.7 74 92 A P T 3 S+ 0 0 105 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.749 105.6 39.6 -60.5 -28.6 -5.1 -4.3 26.4 75 93 A S T 3 S+ 0 0 72 8,-0.1 7,-0.1 2,-0.0 -2,-0.1 0.316 83.8 140.6-105.1 8.5 -3.1 -7.0 24.6 76 94 A Y < - 0 0 54 -3,-1.3 2,-0.5 9,-0.1 7,-0.2 -0.261 33.6-164.5 -53.9 128.1 0.2 -5.2 24.8 77 95 A N B >>> -Q 82 0D 47 5,-2.6 5,-1.5 1,-0.1 4,-0.9 -0.928 14.5-169.6-123.6 109.2 3.1 -7.5 25.5 78 96 A S T 345S+ 0 0 22 -2,-0.5 220,-0.6 1,-0.2 -1,-0.1 0.750 88.4 58.5 -64.7 -27.7 6.4 -6.0 26.7 79 97 A N T 345S+ 0 0 20 1,-0.2 -1,-0.2 218,-0.2 218,-0.0 0.790 119.6 28.6 -73.8 -27.5 8.3 -9.3 26.3 80 98 A T T <45S- 0 0 25 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.2 0.349 99.8-128.3-112.8 1.2 7.4 -9.5 22.6 81 99 A L T <5 + 0 0 15 -4,-0.9 3,-0.5 1,-0.2 2,-0.3 0.781 59.4 154.9 55.0 25.3 7.1 -5.7 22.0 82 100 A N B < +Q 77 0D 33 -5,-1.5 -5,-2.6 1,-0.2 -1,-0.2 -0.640 53.9 11.1 -90.3 139.9 3.7 -6.7 20.5 83 101 A N S S+ 0 0 12 -2,-0.3 2,-2.0 -7,-0.2 -10,-0.2 0.935 75.1 179.4 59.7 48.2 0.7 -4.3 20.3 84 102 A D + 0 0 0 -3,-0.5 2,-0.4 75,-0.2 123,-0.2 -0.506 31.6 122.2 -83.0 72.4 3.0 -1.4 21.2 85 103 A I - 0 0 0 -2,-2.0 -12,-2.1 -47,-0.3 2,-0.3 -0.999 36.4-174.8-137.6 136.8 0.3 1.3 21.0 86 104 A M E -NP 37 72C 0 -49,-2.3 -49,-1.6 -2,-0.4 2,-0.5 -0.954 13.5-147.5-131.4 151.4 -1.0 3.7 23.6 87 105 A L E -NP 36 71C 0 -16,-2.9 -16,-2.7 -2,-0.3 2,-0.5 -0.981 12.1-167.1-120.8 124.7 -3.8 6.3 23.7 88 106 A I E -NP 35 70C 0 -53,-3.4 -53,-3.2 -2,-0.5 2,-0.5 -0.952 3.9-160.6-115.7 126.7 -3.5 9.5 25.7 89 107 A K E -NP 34 69C 56 -20,-2.4 -21,-2.3 -2,-0.5 -20,-1.1 -0.886 16.8-136.7-103.5 133.8 -6.5 11.7 26.4 90 108 A L E - P 0 67C 1 -57,-2.5 -23,-0.2 -2,-0.5 3,-0.1 -0.503 7.1-138.8 -86.1 158.3 -5.7 15.3 27.3 91 109 A K S S+ 0 0 150 -25,-1.5 2,-0.4 1,-0.2 -1,-0.1 0.657 94.6 39.7 -87.9 -18.8 -7.5 17.1 30.1 92 110 A S S S- 0 0 62 -26,-0.3 -1,-0.2 -60,-0.1 2,-0.2 -1.000 94.8-112.1-134.0 129.3 -7.8 20.3 28.0 93 111 A A - 0 0 48 -2,-0.4 -60,-0.2 -3,-0.1 -61,-0.1 -0.413 36.0-118.5 -63.4 125.7 -8.6 20.3 24.3 94 112 A A - 0 0 7 -62,-3.3 2,-0.7 -2,-0.2 -1,-0.1 -0.282 25.4-115.8 -61.6 149.6 -5.6 21.5 22.3 95 113 A S - 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