==== 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 3PLK . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,U.BRAEUER,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 59.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 15 6.7 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 . 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 . 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 0 1 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 123.9 10.5 9.7 30.5 2 17 A V B +A 171 0A 9 169,-3.1 169,-2.0 1,-0.2 123,-0.1 -0.871 360.0 9.2-106.2 132.0 11.5 7.6 33.5 3 18 A G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.653 102.7 114.5 78.6 14.6 9.4 4.6 34.6 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.023 58.1-114.6 -97.0-155.1 7.3 4.6 31.5 5 20 A Y E -B 137 0B 123 132,-2.5 132,-2.8 -3,-0.1 2,-0.4 -0.953 34.6 -84.0-144.7 159.0 6.8 2.3 28.5 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.545 38.4-149.9 -65.9 120.1 7.4 2.2 24.8 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.892 35.1-110.5 -61.3 -42.4 4.3 3.9 23.3 8 23 A G > - 0 0 27 127,-0.5 3,-2.0 4,-0.0 4,-0.3 0.001 50.2 -58.5 106.1 135.7 4.2 2.0 20.0 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.227 117.5 -11.3 -56.9 125.1 5.0 3.6 16.7 10 25 A N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.621 91.0 127.3 64.7 20.8 2.8 6.6 15.9 11 26 A T S < S+ 0 0 84 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.586 76.3 47.9 -80.6 -10.7 0.3 5.9 18.7 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.730 74.6 172.6-123.4 71.1 0.8 9.6 19.9 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.586 70.9 58.9 -72.2 -8.9 0.4 11.2 16.5 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.1 88,-0.1 2,-0.4 0.516 81.5 107.9 -88.3 -10.1 0.4 14.8 17.9 15 30 A Q E < -J 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.562 49.3-175.6 -74.9 123.9 3.9 14.3 19.4 16 31 A V E -J 27 0C 2 11,-2.5 11,-1.2 -2,-0.4 2,-0.5 -0.844 19.8-138.5-112.2 158.9 6.6 16.2 17.5 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.9 -2,-0.3 2,-0.5 -0.965 14.4-141.8-109.1 130.6 10.3 16.3 17.9 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.0 -0.852 25.2-167.2 -90.9 127.0 12.1 19.6 17.6 19 34 A N E +JK 23 47C 20 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.963 31.6 165.7-124.4 128.8 15.4 19.1 15.8 20 37 A S S S- 0 0 31 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.281 98.0 -45.2-127.8 48.3 18.4 21.5 15.3 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.186 140.5 26.1 105.9 -11.4 20.8 18.8 14.1 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.2 0, 0.0 2,-0.2 -0.920 102.7 -79.6-172.0 152.9 19.6 16.5 16.9 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.508 52.2 158.2 -62.7 132.5 16.4 16.1 18.9 24 41 A F E + 0 0 29 -6,-2.4 2,-0.3 1,-0.5 151,-0.2 0.557 57.7 3.7-131.6 -20.1 16.3 18.7 21.7 25 42 A b E -J 18 0C 8 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.5 -0.979 63.3-118.6-156.6 161.6 12.7 19.1 22.8 26 43 A G E +J 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.433 27.0 178.6 -91.4 178.8 9.2 17.9 22.2 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.5 -2,-0.2 2,-0.4 -0.948 22.7-121.2-166.8 172.4 6.1 19.7 21.0 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.4 -0.996 20.2-127.5-131.5 133.0 2.5 19.1 20.1 29 46 A L E + L 0 35C 0 -15,-2.1 74,-2.2 -2,-0.4 6,-0.2 -0.641 27.5 174.0 -77.1 126.0 0.7 19.7 16.8 30 47 A L E - 0 0 19 4,-2.8 2,-0.3 1,-0.4 5,-0.2 0.680 68.0 -12.3-111.9 -20.4 -2.4 21.8 17.3 31 48 A N E > S- L 0 34C 49 3,-1.4 3,-0.8 70,-0.1 -1,-0.4 -0.919 87.1 -80.9-157.4-177.0 -3.4 22.3 13.6 32 49 A S T 3 S+ 0 0 32 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.725 128.5 36.6 -63.5 -16.0 -1.7 21.7 10.3 33 50 A Q T 3 S+ 0 0 84 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.532 110.7 61.2-111.1 -9.7 0.3 24.9 10.5 34 51 A W E < -LM 31 89C 0 -3,-0.8 -4,-2.8 55,-0.2 -3,-1.4 -0.975 47.2-170.9-138.3 139.6 1.2 25.2 14.2 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.4 -0.929 14.9-147.6-118.5 142.7 3.0 23.5 17.1 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.922 31.3 147.4-111.8 138.4 3.0 24.3 20.7 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.2 -2,-0.4 2,-0.4 -0.722 50.0 -64.1-145.8-170.1 6.1 23.8 22.9 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.757 33.1-134.1 -88.7 138.7 7.9 25.3 25.9 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-2.1 1,-0.3 -1,-0.1 0.827 106.7 64.6 -54.3 -35.5 9.4 28.8 25.7 40 57 A H G 3 S+ 0 0 47 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.661 93.3 62.5 -69.8 -11.6 12.5 27.4 27.3 41 58 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.365 78.3 132.0 -85.0 1.0 13.0 25.3 24.2 42 59 A Y < + 0 0 136 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.303 20.0 136.9 -57.4 132.3 13.3 28.4 22.0 43 60 A K - 0 0 60 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.922 51.4-103.3-158.4 163.7 16.2 28.6 19.6 44 61 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.428 96.1 40.1 -79.6 161.2 16.6 29.7 16.0 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.892 74.1 170.7 70.5 41.1 16.8 27.1 13.1 46 63 A I - 0 0 6 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.698 20.0-163.3 -86.4 131.9 14.2 24.7 14.3 47 64 A Q E -KN 19 66C 51 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.981 16.3-140.9-107.2 126.2 13.1 21.8 12.1 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.771 11.7-157.2 -87.1 128.8 9.8 20.2 13.3 49 66 A R E -KN 17 64C 49 -32,-2.9 -32,-2.4 -2,-0.5 3,-0.3 -0.945 14.5-179.2-114.2 111.0 9.7 16.4 12.9 50 67 A L E + N 0 63C 2 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.679 60.8 31.0-104.2 158.2 6.3 14.9 12.7 51 69 A G S S+ 0 0 4 -36,-0.4 10,-0.3 48,-0.3 2,-0.2 0.680 84.8 154.5 68.9 19.2 5.3 11.3 12.4 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.553 21.6 149.6 -81.4 140.7 8.4 10.1 14.3 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.7 4,-0.3 -1,-0.2 0.367 80.6 32.0-117.2 -80.5 8.9 7.0 16.3 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.670 72.5-161.4 -74.7 111.8 12.6 6.1 16.1 55 73 A I T 3 S+ 0 0 31 78,-2.6 -1,-0.2 -2,-0.7 79,-0.1 0.565 87.4 50.7 -73.3 -7.6 14.2 9.5 15.9 56 74 A N T 3 S+ 0 0 124 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.376 106.2 59.3-108.2 0.9 17.4 7.9 14.5 57 75 A V S < S- 0 0 74 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.997 77.0-129.9-134.4 132.0 15.9 5.8 11.7 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.754 33.1 171.4 -79.8 110.7 13.8 6.9 8.7 59 77 A E - 0 0 97 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.580 51.8 -99.4-102.1 -17.5 10.8 4.5 9.0 60 78 A G S S+ 0 0 57 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.329 103.4 76.1 122.1 -3.9 8.5 6.0 6.4 61 79 A N + 0 0 55 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.347 66.1 121.3-116.2 8.6 5.9 8.2 8.1 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.325 39.9-166.8 -74.4 151.2 8.0 11.3 8.9 63 81 A Q E -N 50 0C 40 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.5 -0.975 6.1-163.6-131.4 124.0 7.4 14.8 7.8 64 82 A F E +N 49 0C 78 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.944 17.3 169.6-106.8 120.0 10.3 17.3 8.3 65 83 A I E -N 48 0C 13 -17,-2.7 -17,-2.9 -2,-0.5 2,-0.1 -0.993 29.1-126.4-137.7 126.9 9.2 20.9 8.1 66 84 A S E -N 47 0C 50 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.399 28.2-111.6 -69.2 147.2 11.2 24.0 9.0 67 85 A A E -O 90 0C 20 -21,-2.6 23,-0.3 23,-0.2 3,-0.1 -0.590 25.1-171.7 -71.9 136.0 9.8 26.6 11.4 68 86 A S E S+ 0 0 66 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.713 72.0 7.7 -95.6 -27.7 9.0 29.9 9.7 69 87 A K E -O 89 0C 91 20,-1.3 20,-2.8 2,-0.0 2,-0.4 -0.985 58.4-159.7-154.5 140.4 8.2 31.8 13.0 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.970 6.3-166.7-120.7 141.9 8.5 31.2 16.7 71 89 A I E -O 87 0C 36 16,-2.9 16,-2.4 -2,-0.4 2,-0.2 -0.909 5.8-159.0-132.3 102.8 6.5 33.2 19.2 72 90 A V E -O 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.549 43.9 -87.0 -73.4 141.7 7.5 32.9 22.9 73 91 A H > - 0 0 23 12,-2.4 3,-1.8 10,-0.3 -1,-0.1 -0.200 36.4-121.0 -51.2 140.3 4.8 33.9 25.3 74 92 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.798 110.7 39.0 -55.6 -28.8 4.8 37.7 25.9 75 93 A S T 3 S+ 0 0 71 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.162 78.9 146.0-111.0 17.6 5.3 37.1 29.7 76 94 A Y < - 0 0 53 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.341 32.0-160.0 -55.8 131.1 7.7 34.2 29.7 77 95 A N > - 0 0 72 5,-2.3 4,-2.1 1,-0.1 5,-0.4 -0.967 6.9-163.5-117.6 112.7 10.1 34.5 32.6 78 96 A S T 4 S+ 0 0 86 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.604 85.7 56.6 -74.7 -13.4 13.2 32.4 32.1 79 97 A E T 4 S+ 0 0 176 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.897 125.2 18.3 -81.4 -42.8 14.3 32.4 35.7 80 98 A T T 4 S- 0 0 66 -3,-0.1 -2,-0.2 2,-0.1 77,-0.1 0.526 96.7-126.7-103.7 -11.1 11.0 30.9 37.2 81 99 A Y >< + 0 0 64 -4,-2.1 3,-1.0 1,-0.3 -3,-0.2 0.587 49.3 162.5 62.9 19.0 9.6 29.4 34.0 82 100 A N T 3 S+ 0 0 37 -5,-0.4 -5,-2.3 1,-0.3 -1,-0.3 -0.465 70.1 15.0 -61.7 134.3 6.3 31.3 34.5 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.893 81.0 178.8 63.3 43.7 4.4 31.2 31.2 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 123,-0.2 -0.499 35.6 113.9 -78.7 78.1 6.7 28.5 29.7 85 103 A I + 0 0 0 -2,-2.1 -12,-2.4 -47,-0.3 2,-0.3 -0.995 37.6 179.3-152.7 143.7 4.9 28.2 26.4 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.7 -2,-0.3 2,-0.4 -0.992 17.9-141.3-147.2 144.7 5.8 29.0 22.8 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-2.9 -2,-0.3 2,-0.4 -0.884 13.3-163.8-108.3 140.0 4.1 28.7 19.4 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.6 -2,-0.4 2,-0.4 -0.992 6.4-152.9-124.8 121.0 5.9 27.6 16.2 89 107 A K E -MO 34 69C 50 -20,-2.8 -21,-3.0 -2,-0.4 -20,-1.3 -0.805 18.9-129.0 -92.7 134.7 4.4 28.1 12.8 90 108 A L E - 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