==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-DEC-10 3PYH . 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) . 9369.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 62.3 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 . 71 31.8 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 . 4 1.8 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 . 20 9.0 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 1 0 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 . 4 2 2 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 3 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 119.0 -13.6 15.2 -3.8 2 17 A V B +A 171 0A 10 169,-3.4 169,-2.0 1,-0.2 123,-0.1 -0.876 360.0 4.7-104.0 131.1 -11.8 11.8 -3.6 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.760 104.3 115.5 72.7 25.8 -13.0 8.9 -5.6 4 19 A G - 0 0 33 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.116 57.8-117.3-104.2-155.0 -15.7 11.0 -7.4 5 20 A Y E -B 137 0B 102 132,-2.3 132,-3.3 -2,-0.1 2,-0.3 -0.953 34.2 -78.2-147.4 163.6 -16.1 11.9 -11.0 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.482 37.8-150.1 -66.0 120.5 -16.2 15.0 -13.3 7 22 A a - 0 0 18 128,-2.3 -1,-0.1 -2,-0.3 129,-0.1 0.907 34.7-114.7 -59.5 -43.4 -19.7 16.6 -12.8 8 23 A G > - 0 0 27 127,-0.5 3,-1.9 4,-0.0 4,-0.3 0.030 50.1 -55.2 103.1 136.4 -20.0 18.1 -16.3 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.164 117.4 -14.0 -53.0 123.9 -20.1 21.9 -16.9 10 25 A N T 3 S+ 0 0 30 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.713 89.3 129.6 58.6 25.8 -22.9 23.6 -14.9 11 26 A T S < S+ 0 0 85 -3,-1.9 -1,-0.1 1,-0.3 -2,-0.1 0.587 77.4 48.2 -81.5 -10.0 -24.7 20.4 -14.0 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.2 87,-0.1 -1,-0.3 -0.670 74.0 173.2-124.5 73.2 -24.6 21.7 -10.4 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.549 73.4 55.8 -68.0 -8.7 -25.9 25.2 -11.0 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.6 88,-0.1 2,-0.4 0.492 81.9 107.1 -96.2 -8.0 -26.1 26.1 -7.2 15 30 A Q E < -J 28 0C 4 -3,-2.2 36,-0.5 13,-0.2 37,-0.4 -0.572 49.5-177.8 -74.8 127.2 -22.5 25.2 -6.6 16 31 A V E -J 27 0C 1 11,-2.6 11,-1.3 -2,-0.4 2,-0.4 -0.895 20.7-134.8-121.8 159.3 -20.3 28.3 -6.0 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.9 -2,-0.3 2,-0.5 -0.929 13.6-139.9-111.2 133.4 -16.6 28.8 -5.3 18 33 A L E -JK 25 48C 0 7,-3.4 6,-2.3 -2,-0.4 7,-1.0 -0.846 27.8-167.8 -93.1 128.8 -15.4 31.1 -2.6 19 34 A N E +JK 23 47C 14 28,-2.5 28,-2.7 -2,-0.5 4,-0.2 -0.956 33.1 166.5-128.8 134.4 -12.3 33.0 -3.9 20 37 A S S S- 0 0 37 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.288 97.5 -48.0-131.7 47.7 -9.7 35.2 -2.2 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.167 140.8 32.3 97.0 -13.1 -7.2 35.3 -5.1 22 39 A Y S S- 0 0 138 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.965 100.2 -85.9-162.9 159.2 -7.7 31.6 -5.2 23 40 A H E +J 19 0C 27 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.536 50.1 154.6 -70.5 137.5 -10.4 29.0 -4.6 24 41 A F E + 0 0 29 -6,-2.3 151,-0.3 1,-0.5 2,-0.3 0.492 58.7 10.3-140.6 -14.0 -10.6 28.0 -0.9 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.4 151,-0.1 -1,-0.5 -0.979 62.5-125.6-159.7 157.1 -14.1 26.8 -0.1 26 43 A G E -J 17 0C 0 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.429 24.4-177.3 -93.2-179.8 -17.4 25.9 -1.8 27 44 A G E -J 16 0C 0 -11,-1.3 -11,-2.6 -2,-0.2 2,-0.4 -0.946 22.2-120.1-165.6 170.2 -20.9 27.3 -1.1 28 45 A S E -JL 15 36C 1 8,-2.5 8,-2.8 -2,-0.3 2,-0.5 -0.988 19.8-131.0-126.7 126.7 -24.5 26.8 -2.2 29 46 A L E + L 0 35C 0 -15,-2.6 74,-2.5 -2,-0.4 6,-0.2 -0.619 28.2 172.2 -75.3 121.7 -26.7 29.5 -3.8 30 47 A I E - 0 0 19 4,-2.2 2,-0.3 -2,-0.5 75,-0.2 0.620 67.3 -7.0-110.5 -16.9 -30.0 29.5 -2.0 31 48 A N E > S- L 0 34C 55 3,-1.1 3,-0.9 70,-0.1 -1,-0.3 -0.926 90.7 -77.8-158.6-178.7 -31.5 32.6 -3.6 32 49 A S T 3 S+ 0 0 44 -2,-0.3 62,-3.8 1,-0.2 60,-0.1 0.688 128.1 26.1 -60.8 -17.7 -30.3 35.4 -6.0 33 50 A Q T 3 S+ 0 0 58 60,-0.2 57,-2.4 1,-0.1 2,-0.4 0.405 109.5 72.9-126.3 3.8 -28.5 37.2 -3.2 34 51 A W E < -LM 31 89C 10 -3,-0.9 -4,-2.2 55,-0.2 -3,-1.1 -0.957 48.6-168.4-131.0 142.1 -27.5 34.6 -0.6 35 52 A V E -LM 29 88C 0 53,-2.5 53,-3.1 -2,-0.4 2,-0.5 -0.979 13.6-145.6-126.1 134.2 -25.0 31.8 -0.2 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.5 -2,-0.4 51,-0.2 -0.881 36.4 147.2 -95.5 128.3 -24.8 29.1 2.4 37 54 A S E - M 0 86C 0 49,-2.9 49,-2.0 -2,-0.5 2,-0.4 -0.639 48.7 -69.6-139.9-163.1 -21.3 28.0 3.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.788 28.1-135.6-101.3 141.4 -19.3 26.7 6.3 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-1.7 1,-0.3 -1,-0.1 0.857 105.6 61.2 -59.9 -32.6 -18.5 28.9 9.3 40 57 A H G 3 S+ 0 0 56 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.609 93.9 64.8 -74.0 -7.1 -14.9 27.6 9.2 41 58 A b G < S+ 0 0 5 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.316 74.8 138.7 -88.1 6.4 -14.4 29.0 5.7 42 59 A Y < + 0 0 122 -3,-1.7 2,-0.3 -4,-0.1 -3,-0.0 -0.255 16.6 146.9 -60.6 139.3 -14.9 32.6 7.1 43 60 A K - 0 0 61 3,-0.0 3,-0.4 0, 0.0 2,-0.2 -0.940 45.3-110.8-162.9 147.6 -12.5 35.1 5.6 44 61 A S S S+ 0 0 89 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.539 95.2 31.2 -83.7 158.6 -12.9 38.8 4.9 45 62 A G S S+ 0 0 72 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.878 78.5 177.8 68.5 40.3 -13.0 40.1 1.3 46 63 A I - 0 0 3 -3,-0.4 21,-3.2 -26,-0.1 2,-0.5 -0.597 18.4-155.5 -76.0 130.4 -14.6 37.0 -0.2 47 64 A Q E -KN 19 66C 52 -28,-2.7 -28,-2.5 -2,-0.3 2,-0.5 -0.946 13.1-142.4-101.6 125.8 -15.4 37.0 -3.9 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.9 -2,-0.5 2,-0.6 -0.766 10.2-158.6 -89.6 127.5 -18.2 34.6 -4.8 49 66 A R E -KN 17 64C 52 -32,-2.9 -32,-2.4 -2,-0.5 3,-0.3 -0.922 14.1-177.6-110.5 113.6 -17.8 32.9 -8.1 50 67 A L E + N 0 63C 1 13,-3.2 13,-2.1 -2,-0.6 -34,-0.1 -0.710 60.5 28.4-107.2 157.6 -21.0 31.5 -9.6 51 69 A G S S+ 0 0 5 -36,-0.5 2,-0.2 -38,-0.3 -1,-0.2 0.712 85.6 156.5 68.8 22.7 -21.6 29.5 -12.8 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.505 21.3 149.8 -82.6 145.7 -18.1 28.0 -12.6 53 71 A D S S+ 0 0 14 1,-0.3 2,-1.0 4,-0.2 -1,-0.1 0.274 79.8 31.7-122.9 -82.3 -16.8 24.8 -14.0 54 72 A N S > S- 0 0 25 80,-0.2 3,-1.5 1,-0.2 -1,-0.3 -0.647 73.8-162.8 -73.4 103.3 -13.1 25.1 -14.8 55 73 A I T 3 S+ 0 0 26 78,-2.5 -1,-0.2 -2,-1.0 79,-0.1 0.577 83.7 53.7 -71.1 -5.8 -12.1 27.5 -12.0 56 74 A N T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.431 103.9 57.2-107.5 -0.3 -8.8 28.4 -13.8 57 75 A V S < S- 0 0 78 -3,-1.5 2,-1.1 76,-0.1 -4,-0.2 -0.996 78.6-126.7-131.7 134.1 -10.2 29.4 -17.2 58 76 A V + 0 0 121 -2,-0.4 -3,-0.1 1,-0.2 3,-0.1 -0.679 41.9 160.3 -74.9 103.0 -12.8 32.1 -18.1 59 77 A E - 0 0 104 -2,-1.1 -1,-0.2 1,-0.2 2,-0.1 0.636 51.8 -99.7 -98.3 -16.3 -15.2 30.0 -20.1 60 78 A G S S+ 0 0 31 -3,-0.1 -1,-0.2 -9,-0.0 3,-0.1 -0.169 98.6 74.1 99.7 160.4 -18.3 32.1 -19.9 61 79 A N S S+ 0 0 65 1,-0.3 -9,-0.1 -2,-0.1 -3,-0.0 0.162 72.1 130.3 74.7 -8.0 -21.4 31.6 -17.6 62 80 A E - 0 0 36 -13,-0.1 2,-0.4 -11,-0.0 -1,-0.3 -0.378 38.0-171.5 -74.5 147.3 -19.3 32.9 -14.7 63 81 A Q E -N 50 0C 39 -13,-2.1 -13,-3.2 -3,-0.1 2,-0.6 -0.969 5.7-162.2-131.8 125.3 -20.5 35.6 -12.4 64 82 A F E +N 49 0C 84 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.930 17.8 170.3-103.4 118.3 -18.0 37.1 -9.9 65 83 A I E -N 48 0C 18 -17,-2.9 -17,-3.0 -2,-0.6 3,-0.1 -0.985 30.3-123.8-134.9 129.2 -19.7 39.0 -7.1 66 84 A S E -N 47 0C 57 -2,-0.4 25,-3.0 -19,-0.2 2,-0.3 -0.322 29.1-112.6 -66.5 144.2 -18.1 40.4 -3.9 67 85 A A E -O 90 0C 23 -21,-3.2 23,-0.3 23,-0.2 3,-0.1 -0.629 27.8-172.8 -69.7 133.4 -19.5 39.2 -0.6 68 86 A S E S+ 0 0 64 21,-3.3 2,-0.3 1,-0.4 22,-0.2 0.716 74.1 13.9 -98.8 -27.7 -21.1 42.3 1.1 69 87 A K E -O 89 0C 78 20,-1.3 20,-2.6 2,-0.0 2,-0.5 -0.981 58.8-162.8-144.7 134.6 -21.7 40.5 4.4 70 88 A S E -O 88 0C 35 -2,-0.3 2,-0.9 18,-0.2 18,-0.2 -0.936 14.8-166.6-118.1 107.9 -20.4 37.2 5.8 71 89 A I E -O 87 0C 36 16,-3.5 16,-2.8 -2,-0.5 2,-0.2 -0.795 0.7-164.6-103.2 95.1 -22.6 36.0 8.7 72 90 A V E -O 86 0C 49 -2,-0.9 14,-0.2 14,-0.3 12,-0.1 -0.530 38.7 -94.5 -71.2 141.0 -21.1 33.3 10.8 73 91 A H > - 0 0 23 12,-2.2 3,-2.1 10,-0.3 -1,-0.1 -0.350 30.9-130.9 -59.2 131.4 -23.5 31.5 13.0 74 92 A P T 3 S+ 0 0 107 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.791 105.9 47.0 -58.5 -26.3 -23.3 33.1 16.5 75 93 A S T 3 S+ 0 0 78 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.228 78.2 134.9-102.6 14.0 -23.0 29.7 18.2 76 94 A Y < - 0 0 50 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.459 40.3-159.5 -59.1 127.7 -20.3 28.4 15.9 77 95 A N > - 0 0 66 5,-1.9 4,-2.2 -2,-0.2 5,-0.3 -0.953 12.0-159.1-118.5 113.2 -17.6 26.8 18.0 78 96 A S T 4 S+ 0 0 87 -2,-0.6 -1,-0.1 2,-0.2 -2,-0.0 0.682 91.6 51.1 -68.0 -17.1 -14.2 26.4 16.3 79 97 A E T 4 S+ 0 0 167 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.968 121.7 25.3 -75.3 -71.0 -13.2 23.7 18.8 80 98 A T T 4 S- 0 0 69 1,-0.1 77,-0.2 2,-0.1 -2,-0.2 0.577 95.7-132.7 -73.2 -14.6 -16.2 21.3 18.6 81 99 A Y >< + 0 0 70 -4,-2.2 3,-0.7 1,-0.2 -3,-0.1 0.531 50.4 156.4 67.2 9.2 -17.2 22.4 15.0 82 100 A N T 3 + 0 0 38 -5,-0.3 -5,-1.9 1,-0.2 -1,-0.2 -0.423 62.6 15.7 -65.1 137.7 -20.8 22.7 16.2 83 101 A N T 3 S+ 0 0 15 -7,-0.2 2,-2.4 1,-0.2 -10,-0.3 0.901 74.5 179.2 64.6 44.3 -22.9 25.0 14.1 84 102 A D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 123,-0.2 -0.435 36.1 119.3 -77.0 70.5 -20.5 25.1 11.1 85 103 A I - 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