==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 15-NOV-10 3PLB . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9307.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 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 . 70 31.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 13 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 7.2 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+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 1 0 1 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 . 3 1 3 5 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 3 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 122.3 -2.9 14.0 48.3 2 17 A V B +A 171 0A 9 169,-3.2 169,-1.9 1,-0.2 123,-0.1 -0.895 360.0 7.1-102.5 131.7 -0.6 13.8 51.4 3 18 A G S S+ 0 0 41 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.670 102.6 115.8 77.6 15.9 1.0 10.5 52.4 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.014 58.4-114.7 -97.4-155.4 -0.2 8.7 49.3 5 20 A Y E -B 137 0B 121 132,-2.4 132,-2.8 -3,-0.1 2,-0.4 -0.945 35.2 -83.5-143.5 158.4 1.6 7.1 46.4 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.543 38.4-149.0 -65.0 121.3 2.0 7.5 42.6 7 22 A a - 0 0 18 128,-2.3 -1,-0.2 -2,-0.4 129,-0.1 0.890 35.0-112.0 -61.0 -42.0 -1.1 5.8 41.1 8 23 A G > - 0 0 28 127,-0.4 3,-2.0 4,-0.0 4,-0.3 0.076 49.7 -57.9 103.3 135.2 0.5 4.7 37.8 9 24 A A T 3 S- 0 0 52 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.166 116.6 -12.2 -55.2 125.3 -0.5 6.2 34.5 10 25 A N T 3 S+ 0 0 28 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.642 91.1 126.2 62.1 21.0 -4.2 5.8 33.7 11 26 A T S < S+ 0 0 88 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.534 76.3 48.8 -83.3 -7.1 -4.8 3.3 36.5 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.704 74.8 172.3-124.1 72.7 -7.7 5.5 37.7 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.591 70.2 58.7 -74.0 -9.8 -9.4 6.0 34.3 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.3 88,-0.1 2,-0.4 0.492 81.6 106.6 -87.7 -8.9 -12.5 7.8 35.7 15 30 A Q E < -I 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.595 50.3-174.5 -74.9 126.6 -10.3 10.6 37.2 16 31 A V E -I 27 0C 1 11,-2.6 11,-1.1 -2,-0.4 2,-0.5 -0.824 20.0-137.4-115.1 159.5 -10.5 13.9 35.3 17 32 A S E -IJ 26 49C 1 32,-2.3 32,-2.8 -2,-0.3 2,-0.5 -0.971 14.8-142.5-109.5 130.1 -8.7 17.2 35.7 18 33 A L E -IJ 25 48C 0 7,-3.1 6,-2.6 -2,-0.5 7,-0.9 -0.842 25.2-167.5 -91.3 125.9 -10.8 20.4 35.4 19 34 A N E +IJ 23 47C 20 28,-2.7 28,-2.6 -2,-0.5 4,-0.2 -0.953 31.7 166.0-124.8 129.1 -8.7 22.9 33.6 20 37 A S S S- 0 0 30 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.287 97.9 -45.5-128.2 46.9 -9.2 26.7 33.1 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.189 140.6 25.7 105.2 -11.1 -5.7 27.4 31.9 22 39 A Y S S- 0 0 133 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.922 103.5 -78.6-171.7 155.0 -4.3 25.2 34.7 23 40 A H E +I 19 0C 38 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.539 51.5 159.9 -64.5 131.7 -5.6 22.3 36.8 24 41 A F E + 0 0 27 -6,-2.6 2,-0.3 1,-0.5 151,-0.2 0.568 58.0 0.9-128.4 -17.9 -7.9 23.6 39.5 25 42 A b E -I 18 0C 8 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.5 -0.979 62.8-118.3-161.8 159.1 -10.1 20.6 40.6 26 43 A G E +I 17 0C 1 151,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.389 27.6 178.6 -90.7 178.2 -10.7 17.0 40.1 27 44 A G E -I 16 0C 0 -11,-1.1 -11,-2.6 10,-0.1 2,-0.4 -0.947 23.3-118.9-166.3 173.9 -13.8 15.2 38.9 28 45 A S E -IK 15 36C 0 8,-2.4 8,-2.6 -2,-0.3 2,-0.5 -0.993 22.6-123.2-129.3 132.0 -15.2 11.8 38.0 29 46 A L E + K 0 35C 0 -15,-2.3 74,-2.4 -2,-0.4 6,-0.2 -0.627 28.3 176.3 -75.3 122.6 -16.5 10.5 34.7 30 47 A I E - 0 0 21 4,-2.7 2,-0.3 -2,-0.5 5,-0.2 0.801 68.1 -19.2 -95.0 -43.6 -20.0 9.2 35.2 31 48 A N E > S- K 0 34C 56 3,-1.4 3,-0.9 71,-0.1 -1,-0.4 -0.861 88.9 -73.8-152.1-176.6 -20.8 8.4 31.5 32 49 A S T 3 S+ 0 0 39 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.698 130.3 31.8 -64.1 -17.3 -19.4 9.4 28.2 33 50 A Q T 3 S+ 0 0 54 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.453 110.3 65.9-118.5 4.3 -21.0 12.9 28.4 34 51 A W E < -KL 31 89C 7 -3,-0.9 -4,-2.7 55,-0.2 -3,-1.4 -0.985 47.8-172.3-138.8 139.0 -21.1 13.7 32.1 35 52 A V E -KL 29 88C 0 53,-2.7 53,-2.9 -2,-0.4 2,-0.4 -0.929 13.9-147.8-120.3 144.0 -18.6 14.5 34.9 36 53 A V E +KL 28 87C 0 -8,-2.6 -8,-2.4 -2,-0.4 51,-0.2 -0.937 30.9 147.4-113.1 140.6 -19.4 14.9 38.6 37 54 A S E - L 0 86C 0 49,-2.8 49,-2.3 -2,-0.4 2,-0.4 -0.711 49.8 -62.2-147.5-167.4 -17.4 17.2 40.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.757 32.7-135.4 -91.1 139.6 -17.7 19.6 43.8 39 56 A A G > S+ 0 0 2 -2,-0.4 3,-2.1 1,-0.3 -1,-0.1 0.825 105.8 64.7 -57.8 -32.2 -20.0 22.6 43.6 40 57 A H G 3 S+ 0 0 51 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.649 93.7 62.5 -72.6 -8.3 -17.3 24.7 45.2 41 58 A b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.401 78.2 132.9 -86.7 -0.5 -15.2 24.0 42.1 42 59 A Y < + 0 0 138 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.252 20.4 132.0 -57.0 134.5 -17.8 25.9 40.0 43 60 A K - 0 0 58 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.936 52.6 -99.5-164.7 167.4 -16.5 28.4 37.5 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.442 94.6 42.5 -83.1 165.2 -17.0 29.3 33.8 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.864 72.6 171.1 70.3 40.3 -14.6 28.3 31.1 46 63 A I - 0 0 9 -3,-0.3 21,-2.5 -26,-0.1 2,-0.5 -0.698 18.6-168.3 -87.5 129.2 -14.0 24.7 32.1 47 64 A Q E -JM 19 66C 51 -28,-2.6 -28,-2.7 -2,-0.5 2,-0.5 -0.979 18.2-140.5-107.3 126.9 -12.2 22.3 29.9 48 65 A V E -JM 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.741 12.2-157.3 -87.4 129.4 -12.4 18.7 31.1 49 66 A R E -JM 17 64C 52 -32,-2.8 -32,-2.3 -2,-0.5 3,-0.3 -0.935 14.4-178.8-114.3 112.0 -9.2 16.7 30.7 50 67 A L E + M 0 63C 2 13,-3.0 13,-2.0 -2,-0.6 -34,-0.1 -0.686 60.7 31.5-104.7 157.1 -9.6 12.9 30.5 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 48,-0.4 2,-0.3 0.688 84.9 155.4 72.1 19.6 -6.9 10.2 30.2 52 70 A E + 0 0 11 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.567 21.7 149.2 -84.7 139.7 -4.4 12.3 32.1 53 71 A D S S+ 0 0 12 1,-0.4 2,-0.8 -2,-0.3 -1,-0.2 0.362 80.7 30.5-116.0 -81.9 -1.4 11.2 34.1 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.656 72.5-160.9 -75.2 113.3 1.2 13.9 33.9 55 73 A I T 3 S+ 0 0 32 78,-2.5 -1,-0.2 -2,-0.8 79,-0.1 0.533 87.3 52.3 -76.2 -4.7 -0.9 17.1 33.6 56 74 A N T 3 S+ 0 0 126 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.350 105.3 58.0-107.6 1.1 2.1 19.1 32.2 57 75 A V S < S- 0 0 73 -3,-1.2 2,-0.8 76,-0.2 -4,-0.3 -0.999 77.6-128.4-134.9 133.6 3.1 16.7 29.4 58 76 A V + 0 0 116 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.744 33.0 172.8 -80.0 111.3 1.1 15.4 26.5 59 77 A E - 0 0 95 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.587 50.8-101.2-102.4 -14.9 1.6 11.7 26.8 60 78 A G S S+ 0 0 56 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.361 102.7 76.5 118.1 -4.8 -0.8 10.5 24.1 61 79 A N + 0 0 54 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.316 65.6 119.8-117.3 8.6 -3.9 9.3 25.8 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.345 40.8-166.2 -75.0 152.2 -5.6 12.5 26.7 63 81 A Q E -M 50 0C 40 -13,-2.0 -13,-3.0 -2,-0.1 2,-0.6 -0.978 7.0-163.3-131.3 125.7 -9.0 13.8 25.5 64 82 A F E +M 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.942 16.7 170.4-107.9 121.8 -9.6 17.5 26.1 65 83 A I E -M 48 0C 15 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.992 28.3-126.8-138.0 128.1 -13.3 18.4 25.9 66 84 A S E -M 47 0C 51 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.397 28.3-111.2 -71.3 147.9 -15.0 21.7 26.8 67 85 A A E -N 90 0C 21 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.586 24.7-171.7 -71.5 137.0 -18.0 21.8 29.2 68 86 A S E S+ 0 0 63 21,-2.9 2,-0.3 1,-0.4 22,-0.2 0.699 72.4 7.6 -96.1 -28.3 -21.3 22.8 27.6 69 87 A K E -N 89 0C 93 20,-1.2 20,-2.9 2,-0.0 2,-0.4 -0.980 58.2-159.2-154.6 139.3 -23.3 23.1 30.8 70 88 A S E -N 88 0C 42 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.975 7.1-166.5-118.8 140.8 -22.6 23.1 34.5 71 89 A I E -N 87 0C 38 16,-3.0 16,-2.6 -2,-0.4 2,-0.2 -0.923 5.3-159.3-130.0 102.3 -25.3 22.3 37.1 72 90 A V E -N 86 0C 48 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.572 44.0 -86.7 -72.7 143.0 -24.6 23.1 40.7 73 91 A H > - 0 0 22 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.223 36.3-121.8 -51.9 140.9 -26.8 21.2 43.1 74 92 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.793 110.9 39.7 -56.4 -29.6 -30.1 23.1 43.7 75 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.182 78.6 145.9-108.8 15.2 -29.4 23.2 47.5 76 94 A Y < - 0 0 52 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.329 31.3-161.8 -55.6 129.6 -25.6 23.9 47.5 77 95 A N > - 0 0 61 5,-2.3 4,-2.3 1,-0.1 5,-0.5 -0.949 8.9-166.0-117.7 108.5 -24.7 26.1 50.5 78 96 A S T 4 S+ 0 0 80 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.716 85.4 60.4 -70.8 -19.8 -21.3 27.7 50.0 79 97 A E T 4 S+ 0 0 174 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.918 124.6 16.0 -67.3 -48.0 -21.2 28.7 53.7 80 98 A T T 4 S- 0 0 65 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.1 0.540 96.4-125.2-106.1 -10.3 -21.4 25.2 55.0 81 99 A Y >< + 0 0 69 -4,-2.3 3,-0.9 1,-0.3 -3,-0.2 0.550 51.8 160.8 64.3 15.9 -20.5 23.2 51.9 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.3 1,-0.3 -1,-0.3 -0.446 68.9 14.5 -62.7 134.3 -23.8 21.2 52.4 83 101 A N T 3 S+ 0 0 15 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.901 80.3 178.3 64.4 45.3 -24.6 19.6 49.0 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.522 35.9 114.0 -81.8 77.5 -21.1 20.2 47.6 85 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.995 37.7 179.1-151.3 144.0 -21.8 18.5 44.3 86 104 A M E -LN 37 72C 0 -49,-2.3 -49,-2.8 -2,-0.3 2,-0.4 -0.994 17.9-141.2-146.5 143.4 -22.0 19.7 40.6 87 105 A L E -LN 36 71C 0 -16,-2.6 -16,-3.0 -2,-0.3 2,-0.4 -0.876 13.0-163.0-105.9 143.7 -22.6 18.0 37.3 88 106 A I E -LN 35 70C 0 -53,-2.9 -53,-2.7 -2,-0.4 2,-0.4 -0.992 6.0-152.7-126.7 122.6 -20.7 19.0 34.1 89 107 A K E -LN 34 69C 48 -20,-2.9 -21,-2.9 -2,-0.4 -20,-1.2 -0.806 17.8-130.9 -92.7 136.9 -21.9 18.1 30.6 90 108 A L E - 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