==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-JUN-09 3I29 . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR S.KHAMRUI,S.MAJUMDER,J.DASGUPTA,J.K.DATTAGUPTA,U.SEN . 398 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15828.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 134 33.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 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 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 14 4 3 9 3 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 . 0 0 0 1 0 1 0 0 1 0 1 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 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 110.0 8.9 7.8 10.4 2 17 A V B +A 171 0A 2 169,-2.5 169,-2.5 1,-0.2 123,-0.2 -0.792 360.0 11.7 -99.2 140.6 10.2 8.9 7.0 3 18 A G S S+ 0 0 45 121,-0.7 -1,-0.2 -2,-0.4 2,-0.1 0.635 103.3 111.2 74.7 14.4 7.9 9.9 4.2 4 19 A G - 0 0 30 -3,-0.5 2,-0.3 167,-0.1 134,-0.2 -0.244 60.6-114.7-103.9-164.4 4.9 10.0 6.4 5 20 A Y E -B 137 0B 101 132,-2.0 132,-4.5 -2,-0.1 2,-0.6 -0.867 35.3 -83.3-132.5 165.1 2.6 12.9 7.7 6 21 A T E -B 136 0B 68 -2,-0.3 130,-0.2 130,-0.3 129,-0.1 -0.575 35.1-149.0 -72.5 116.8 1.7 14.5 11.0 7 22 A a - 0 0 17 128,-1.6 -1,-0.2 -2,-0.6 129,-0.1 0.846 38.1-115.2 -52.2 -43.2 -1.0 12.4 12.6 8 23 A G > - 0 0 26 127,-0.5 3,-1.9 4,-0.0 4,-0.2 0.008 51.6 -46.1 108.7 141.5 -2.7 15.3 14.4 9 24 A A T 3 S- 0 0 61 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.117 121.0 -18.2 -44.7 120.3 -2.9 15.7 18.1 10 25 A N T 3 S+ 0 0 21 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.738 88.3 134.9 51.6 32.3 -4.0 12.4 19.8 11 26 A T S < S+ 0 0 78 -3,-1.9 -1,-0.1 1,-0.3 -2,-0.1 0.478 74.9 50.2 -85.4 -3.2 -5.4 10.8 16.6 12 27 A V S > S+ 0 0 5 -4,-0.2 3,-2.9 87,-0.1 -1,-0.3 -0.627 74.5 178.1-132.0 67.9 -3.6 7.6 17.6 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.548 77.6 55.3 -50.0 -14.1 -4.9 7.4 21.2 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-1.7 88,-0.1 2,-0.2 0.539 76.4 113.7-100.6 -9.6 -3.0 4.1 21.7 15 30 A Q E < -K 28 0C 4 -3,-2.9 37,-0.5 13,-0.2 36,-0.5 -0.478 48.9-172.8 -64.2 128.6 0.4 5.5 20.7 16 31 A V E -K 27 0C 1 11,-1.8 11,-1.2 -2,-0.2 2,-0.5 -0.859 16.0-143.8-122.7 155.7 2.5 5.3 23.9 17 32 A S E -KL 26 49C 2 32,-1.9 32,-2.7 -2,-0.3 2,-0.5 -0.986 9.1-143.5-126.5 123.9 6.0 6.6 24.5 18 33 A L E -KL 25 48C 0 7,-3.5 6,-2.2 -2,-0.5 7,-1.0 -0.757 24.4-167.4 -86.8 125.0 8.5 4.8 26.7 19 34 A N E +KL 23 47C 9 28,-3.1 28,-2.5 -2,-0.5 4,-0.2 -0.949 29.5 171.1-122.8 134.7 10.6 7.3 28.7 20 37 A S S S- 0 0 19 2,-2.5 3,-0.1 -2,-0.4 26,-0.1 -0.415 96.3 -47.7-130.9 51.3 13.8 6.9 30.7 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 -0.170 140.3 24.8 106.4 -33.1 14.4 10.6 31.2 22 39 A Y S S- 0 0 76 -4,-0.0 -2,-2.5 0, 0.0 2,-0.3 -0.923 103.9 -74.9-151.2 166.2 13.8 11.0 27.5 23 40 A H E +K 19 0C 19 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.527 52.0 153.5 -71.5 126.4 11.9 9.2 24.7 24 41 A F E + 0 0 2 -6,-2.2 267,-0.6 1,-0.4 2,-0.3 0.484 60.6 12.6-131.6 -8.3 13.6 6.1 23.5 25 42 A b E -K 18 0C 3 -7,-1.0 -7,-3.5 265,-0.1 -1,-0.4 -0.945 61.6-124.2-169.5 148.1 10.9 3.8 22.2 26 43 A G E +K 17 0C 1 151,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.238 30.4 177.4 -83.4 178.7 7.2 3.7 21.1 27 44 A G E -K 16 0C 0 -11,-1.2 -11,-1.8 10,-0.1 2,-0.4 -0.928 22.4-118.3-166.8 179.2 4.7 1.3 22.6 28 45 A S E -KM 15 36C 0 8,-2.0 8,-2.7 -2,-0.3 2,-0.5 -0.993 15.0-131.8-142.0 132.0 1.1 0.4 22.3 29 46 A L E + M 0 35C 1 -15,-1.7 74,-2.7 -2,-0.4 6,-0.2 -0.685 26.0 171.3 -81.6 121.4 -1.7 0.5 24.9 30 47 A I E - 0 0 20 4,-2.0 2,-0.3 -2,-0.5 75,-0.2 0.582 67.2 -18.2-106.8 -14.6 -3.7 -2.8 24.9 31 48 A N E > S- M 0 34C 52 3,-1.0 3,-1.0 70,-0.1 -1,-0.4 -0.948 89.9 -65.2-173.5 176.4 -5.8 -2.2 28.0 32 49 A S T 3 S+ 0 0 41 -2,-0.3 62,-2.5 1,-0.2 60,-0.1 0.709 127.2 17.3 -49.3 -29.2 -5.9 -0.0 31.1 33 50 A Q T 3 S+ 0 0 71 60,-0.2 57,-2.1 1,-0.1 2,-0.4 0.267 109.1 73.7-134.7 19.8 -2.8 -1.5 32.7 34 51 A W E < -MN 31 89C 2 -3,-1.0 -4,-2.0 55,-0.2 -3,-1.0 -0.996 49.7-172.1-137.9 133.3 -0.7 -3.3 30.1 35 52 A V E -MN 29 88C 0 53,-3.2 53,-3.0 -2,-0.4 2,-0.4 -0.875 12.5-144.3-120.4 152.9 1.5 -2.0 27.2 36 53 A V E +MN 28 87C 2 -8,-2.7 -8,-2.0 -2,-0.3 51,-0.2 -0.960 31.0 145.2-120.7 135.3 3.2 -3.8 24.4 37 54 A S E - N 0 86C 0 49,-3.3 49,-2.7 -2,-0.4 2,-0.3 -0.694 50.9 -64.7-144.7-163.0 6.6 -2.8 23.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.8 47,-0.3 47,-0.3 -0.728 35.3-128.5 -96.8 146.7 9.7 -4.5 21.5 39 56 A A G > S+ 0 0 1 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.886 108.9 60.5 -59.5 -39.2 11.9 -6.7 23.5 40 57 A H G 3 S+ 0 0 12 1,-0.3 -1,-0.3 41,-0.1 255,-0.1 0.474 92.5 67.5 -71.2 1.6 14.9 -4.7 22.5 41 58 A b G < S+ 0 0 1 -3,-1.8 -1,-0.3 253,-0.1 -2,-0.2 0.259 72.8 136.3-100.2 11.0 13.4 -1.6 24.1 42 59 A Y < + 0 0 91 -3,-1.8 2,-0.3 -5,-0.0 -3,-0.0 -0.354 21.0 152.9 -62.3 135.3 13.8 -3.2 27.5 43 60 A K - 0 0 10 -2,-0.1 3,-0.5 183,-0.0 2,-0.3 -0.960 43.8-107.3-156.5 155.6 15.1 -0.8 30.2 44 61 A S S S+ 0 0 72 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.672 98.3 21.7 -89.2 145.0 14.8 -0.7 33.9 45 62 A G S S- 0 0 56 -2,-0.3 -1,-0.2 1,-0.2 2,-0.1 0.872 80.8-173.2 69.4 39.0 12.6 2.1 35.4 46 63 A I - 0 0 0 -3,-0.5 21,-3.4 -26,-0.1 2,-0.6 -0.398 14.0-154.8 -65.7 136.8 10.5 2.7 32.4 47 64 A Q E -LO 19 66C 58 -28,-2.5 -28,-3.1 19,-0.2 2,-0.6 -0.972 10.2-151.3-112.4 118.0 8.0 5.7 32.5 48 65 A V E -LO 18 65C 0 17,-3.4 17,-3.2 -2,-0.6 2,-0.6 -0.820 9.8-163.8 -91.7 123.1 5.2 5.1 30.2 49 66 A R E -LO 17 64C 45 -32,-2.7 -32,-1.9 -2,-0.6 3,-0.3 -0.937 10.3-172.7-112.4 119.3 3.7 8.4 28.9 50 67 A L E + O 0 63C 1 13,-2.9 13,-1.4 -2,-0.6 -34,-0.1 -0.570 58.2 34.6-106.9 170.3 0.3 8.3 27.3 51 69 A G S S+ 0 0 5 -36,-0.5 2,-0.3 -38,-0.3 10,-0.2 0.856 84.7 154.1 55.4 38.3 -1.9 10.7 25.5 52 70 A E + 0 0 7 -37,-0.5 -42,-0.3 -3,-0.3 -1,-0.2 -0.690 25.4 150.4-100.9 149.6 1.2 12.4 24.0 53 71 A D S S+ 0 0 14 1,-0.3 2,-1.1 -2,-0.3 82,-0.3 0.349 81.5 39.0-132.3 -72.2 1.7 14.3 20.8 54 72 A N S S- 0 0 26 80,-0.2 3,-0.4 1,-0.2 -1,-0.3 -0.759 71.2-171.8 -84.2 103.8 4.5 16.8 21.4 55 73 A I S S+ 0 0 23 78,-2.0 -1,-0.2 -2,-1.1 79,-0.1 0.661 77.8 62.6 -71.7 -17.0 6.8 14.5 23.5 56 74 A N S S+ 0 0 111 77,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.831 109.8 29.8 -77.9 -31.6 9.1 17.4 24.3 57 75 A V S S- 0 0 82 -3,-0.4 2,-0.4 76,-0.2 -4,-0.2 -0.888 82.1-104.7-132.9 159.7 6.5 19.5 26.2 58 76 A V + 0 0 103 -2,-0.3 -3,-0.1 1,-0.1 -6,-0.0 -0.664 31.7 172.1 -83.4 132.1 3.4 19.1 28.3 59 77 A E - 0 0 100 -2,-0.4 -1,-0.1 -5,-0.1 -7,-0.0 0.429 55.6 -95.2-120.1 -4.1 0.1 19.9 26.6 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -9,-0.0 0.527 108.1 72.2 104.7 4.9 -2.6 18.8 29.1 61 79 A N + 0 0 57 -10,-0.2 -9,-0.1 -11,-0.1 -3,-0.0 0.398 66.2 115.8-128.6 -3.6 -3.5 15.3 28.0 62 80 A E - 0 0 31 -13,-0.0 2,-0.4 1,-0.0 -11,-0.2 -0.214 45.0-160.8 -67.9 157.7 -0.5 13.3 29.0 63 81 A Q E -O 50 0C 34 -13,-1.4 -13,-2.9 2,-0.0 2,-0.6 -0.920 7.3-156.7-142.5 110.4 -0.6 10.5 31.6 64 82 A F E +O 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.839 18.1 173.4 -94.8 115.6 2.8 9.6 33.1 65 83 A I E -O 48 0C 26 -17,-3.2 -17,-3.4 -2,-0.6 2,-0.1 -0.977 26.8-132.6-129.5 123.3 2.8 6.1 34.6 66 84 A S E -O 47 0C 48 -2,-0.4 25,-2.0 -19,-0.3 26,-0.3 -0.398 33.1-108.0 -69.5 143.9 5.9 4.3 36.0 67 85 A A E -P 90 0C 14 -21,-3.4 23,-0.2 23,-0.2 3,-0.1 -0.538 30.6-175.4 -75.2 139.1 6.3 0.7 34.8 68 86 A S E S+ 0 0 62 21,-3.6 2,-0.4 1,-0.4 22,-0.2 0.819 72.8 13.3 -99.2 -46.1 5.6 -2.0 37.4 69 87 A K E -P 89 0C 82 20,-1.2 20,-3.1 2,-0.0 2,-0.5 -1.000 57.8-168.8-137.0 133.4 6.6 -5.1 35.4 70 88 A S E -P 88 0C 36 -2,-0.4 2,-0.7 18,-0.2 18,-0.2 -0.858 11.5-174.4-125.1 94.4 8.5 -5.4 32.1 71 89 A I E -P 87 0C 43 16,-1.7 16,-3.1 -2,-0.5 2,-0.3 -0.815 7.0-160.7 -95.7 110.3 8.3 -8.9 30.8 72 90 A V E -P 86 0C 50 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.707 41.5 -86.3 -88.1 137.9 10.5 -9.5 27.7 73 91 A H > - 0 0 24 12,-2.8 3,-3.0 -2,-0.3 -1,-0.1 -0.157 35.1-129.5 -46.6 124.7 9.5 -12.5 25.6 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.811 107.8 50.0 -46.4 -35.3 11.3 -15.5 27.0 75 93 A S T 3 S+ 0 0 68 2,-0.1 -2,-0.1 8,-0.0 7,-0.1 0.337 76.3 139.1 -91.1 8.6 12.6 -16.4 23.5 76 94 A Y < - 0 0 56 -3,-3.0 2,-0.4 9,-0.1 7,-0.2 -0.260 32.8-167.9 -53.1 133.9 13.9 -13.0 22.7 77 95 A N B >> -Q 82 0D 38 5,-1.8 4,-1.4 1,-0.1 5,-0.9 -0.872 9.9-164.1-130.5 96.6 17.3 -13.4 20.9 78 96 A S T 45S+ 0 0 25 -2,-0.4 220,-0.5 1,-0.2 -1,-0.1 0.771 88.6 53.8 -51.8 -31.2 19.1 -10.1 20.7 79 97 A N T 45S+ 0 0 28 1,-0.2 219,-0.3 218,-0.2 -1,-0.2 0.998 116.2 33.2 -68.0 -64.0 21.4 -11.5 18.0 80 98 A T T 45S- 0 0 26 1,-0.1 -2,-0.2 284,-0.1 -1,-0.2 0.437 99.3-127.0 -73.8 -2.5 18.8 -12.7 15.6 81 99 A L T ><5 + 0 0 11 -4,-1.4 3,-0.6 1,-0.2 -3,-0.2 0.634 60.2 150.0 67.1 10.4 16.2 -10.0 16.3 82 100 A N B 3 < +Q 77 0D 30 -5,-0.9 -5,-1.8 1,-0.2 -1,-0.2 -0.429 56.4 11.4 -81.4 152.4 13.7 -12.8 16.9 83 101 A N T 3 S+ 0 0 19 1,-0.2 2,-2.1 -7,-0.2 -1,-0.2 0.895 75.0 176.4 49.4 47.6 10.8 -12.7 19.3 84 102 A D < + 0 0 1 -3,-0.6 2,-0.3 75,-0.2 -1,-0.2 -0.526 32.5 119.2 -82.9 73.6 11.3 -8.9 19.6 85 103 A I - 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