==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-NOV-11 3UPE . 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) . 9355.0 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 . 69 30.9 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 . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 5.8 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 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 . 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 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,-0.3 0.000 360.0 360.0 360.0 118.9 8.2 31.9 36.0 2 17 A V B +A 171 0A 9 169,-3.2 169,-1.8 1,-0.2 123,-0.1 -0.863 360.0 4.7-100.2 131.3 8.6 34.8 33.5 3 18 A G S S+ 0 0 43 121,-0.6 -1,-0.2 -2,-0.5 169,-0.1 0.681 102.7 118.7 73.0 20.0 6.0 35.3 30.8 4 19 A G - 0 0 33 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.026 56.8-112.9 -96.6-155.0 3.7 32.5 32.1 5 20 A Y E -B 137 0B 110 132,-2.3 132,-2.9 -3,-0.1 2,-0.4 -0.945 34.8 -83.3-143.8 156.1 0.1 32.5 33.5 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.519 36.1-151.4 -62.3 121.4 -1.7 31.9 36.7 7 22 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.904 35.2-115.8 -61.2 -45.3 -2.2 28.2 37.0 8 23 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.0 4,-0.3 0.059 47.8 -55.1 107.1 137.7 -5.3 28.3 39.1 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.170 117.9 -12.7 -54.3 124.3 -5.6 26.9 42.7 10 25 A N T 3 S+ 0 0 28 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.635 91.0 127.2 63.1 21.0 -4.5 23.3 43.1 11 26 A T S < S+ 0 0 83 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.619 76.1 48.9 -80.7 -11.0 -4.5 22.6 39.3 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.0 87,-0.1 -1,-0.3 -0.746 74.8 173.0-121.5 73.3 -0.9 21.4 39.7 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.624 71.8 55.3 -73.4 -11.1 -1.5 19.0 42.6 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.489 82.8 109.1 -89.1 -11.6 2.0 17.4 42.7 15 30 A Q E < -J 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.4 -0.562 50.3-171.8 -71.3 127.3 3.7 20.9 43.0 16 31 A V E -J 27 0C 0 11,-2.5 11,-1.1 -2,-0.3 2,-0.5 -0.828 19.7-139.9-115.3 155.8 5.2 21.5 46.4 17 32 A S E -JK 26 49C 1 32,-2.2 32,-2.9 -2,-0.3 2,-0.5 -0.973 15.1-144.8-108.0 129.5 6.8 24.5 48.1 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.6 -2,-0.5 7,-1.0 -0.869 23.5-165.1 -93.6 127.6 9.9 23.9 50.2 19 34 A N E +JK 23 47C 20 28,-2.7 28,-2.4 -2,-0.5 4,-0.2 -0.966 31.2 167.6-126.1 128.3 9.8 26.3 53.2 20 37 A S S S- 0 0 28 2,-2.2 3,-0.1 -2,-0.5 26,-0.1 -0.286 96.2 -47.1-124.6 46.7 12.6 27.2 55.6 21 38 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.155 140.8 26.8 101.2 -12.4 10.8 30.2 57.2 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.2 0, 0.0 2,-0.2 -0.944 104.5 -78.7-167.7 154.6 9.9 31.3 53.6 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.493 53.0 158.3 -60.9 130.9 9.5 29.6 50.2 24 41 A F E + 0 0 33 -6,-2.6 2,-0.3 1,-0.4 151,-0.2 0.537 57.5 3.9-129.8 -13.6 12.9 28.9 48.7 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.986 61.4-121.4-163.6 159.7 12.4 26.1 46.2 26 43 A G E +J 17 0C 1 151,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.462 26.4 177.9 -97.5 179.5 9.8 23.9 44.5 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.5 -2,-0.2 2,-0.4 -0.950 24.5-117.7-167.1 174.0 9.5 20.1 44.4 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.994 20.6-129.8-129.0 127.6 7.3 17.4 43.0 29 46 A L E + L 0 35C 1 -15,-2.6 74,-2.2 -2,-0.4 6,-0.2 -0.636 27.8 173.8 -73.9 122.2 5.4 14.8 45.1 30 47 A I E - 0 0 17 4,-2.5 2,-0.3 -2,-0.5 5,-0.2 0.636 66.5 -10.0-110.5 -16.8 6.1 11.3 43.7 31 48 A N E > S- L 0 34C 48 3,-1.3 3,-0.9 70,-0.1 -1,-0.3 -0.933 88.8 -77.8-159.1-176.3 4.3 9.3 46.3 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.697 128.8 30.2 -59.9 -17.4 2.6 9.8 49.7 33 50 A Q T 3 S+ 0 0 79 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.447 110.1 64.5-121.0 -0.7 6.0 9.9 51.4 34 51 A W E < -LM 31 89C 4 -3,-0.9 -4,-2.5 55,-0.2 -3,-1.3 -0.987 47.4-170.6-141.1 136.7 8.6 11.3 48.9 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.4 -0.945 14.7-146.4-120.0 142.1 9.3 14.5 47.1 36 53 A V E +LM 28 87C 1 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.911 31.9 150.3-108.8 134.5 11.9 15.0 44.3 37 54 A S E - M 0 86C 0 49,-2.9 49,-2.2 -2,-0.4 2,-0.3 -0.719 48.2 -66.6-140.6-164.2 13.6 18.4 44.1 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.727 31.1-133.1 -94.3 142.9 17.0 19.9 42.9 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.827 108.7 63.5 -57.6 -32.2 20.2 19.1 44.7 40 57 A H G 3 S+ 0 0 70 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.629 93.9 63.6 -72.7 -7.0 21.0 22.8 44.6 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.433 77.0 130.3 -86.9 -4.1 17.9 23.2 46.8 42 59 A Y < + 0 0 134 -3,-1.9 2,-0.3 -4,-0.1 -3,-0.0 -0.258 21.5 129.6 -56.3 132.7 19.6 21.2 49.6 43 60 A K - 0 0 59 3,-0.0 3,-0.2 0, 0.0 2,-0.2 -0.930 53.2-104.2-162.3 170.4 19.5 22.8 53.1 44 61 A S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.488 93.5 49.0 -90.6 170.8 18.5 21.7 56.6 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.5 -2,-0.2 -1,-0.2 0.873 74.0 169.6 72.6 39.2 15.3 22.7 58.3 46 63 A I - 0 0 11 -3,-0.2 21,-2.2 21,-0.1 2,-0.5 -0.744 19.7-171.6 -93.1 127.0 13.0 21.9 55.4 47 64 A Q E -KN 19 66C 50 -28,-2.4 -28,-2.7 -2,-0.5 2,-0.5 -0.975 18.6-141.0-108.8 127.2 9.2 21.9 55.7 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.8 -2,-0.5 2,-0.6 -0.768 12.7-158.9 -87.7 130.3 7.3 20.5 52.7 49 66 A R E -KN 17 64C 50 -32,-2.9 -32,-2.2 -2,-0.5 3,-0.3 -0.940 12.8-178.3-116.7 113.9 4.1 22.4 51.9 50 67 A L E + N 0 63C 3 13,-3.1 13,-2.1 -2,-0.6 -34,-0.1 -0.684 61.3 33.5-104.8 158.6 1.6 20.6 49.8 51 69 A G S S+ 0 0 5 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.671 84.0 155.4 73.5 16.8 -1.8 21.8 48.5 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.549 21.6 147.8 -82.5 140.4 -0.5 25.3 48.1 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 -2,-0.3 -1,-0.2 0.384 81.0 32.4-117.4 -79.9 -1.8 28.1 45.9 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.1 1,-0.1 -1,-0.4 -0.690 71.8-161.7 -75.5 113.9 -1.2 31.4 47.7 55 73 A I T 3 S+ 0 0 30 78,-2.4 -1,-0.1 -2,-0.7 79,-0.1 0.537 87.2 51.3 -77.0 -6.7 2.0 30.7 49.7 56 74 A N T 3 S+ 0 0 124 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.381 105.9 58.6-106.0 -2.2 1.2 33.7 52.1 57 75 A V S < S- 0 0 75 -3,-1.1 2,-0.9 76,-0.2 -4,-0.3 -0.997 77.4-129.2-131.8 132.8 -2.4 32.8 53.0 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.723 33.3 172.6 -79.6 110.0 -3.8 29.7 54.6 59 77 A E - 0 0 97 -2,-0.9 -1,-0.2 -5,-0.2 -7,-0.0 0.531 50.6-102.4-102.2 -10.0 -6.6 28.8 52.1 60 78 A G S S+ 0 0 59 -3,-0.1 -2,-0.1 0, 0.0 -8,-0.1 0.342 102.4 78.0 112.2 -4.9 -7.6 25.5 53.6 61 79 A N + 0 0 59 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.327 66.1 119.1-116.0 8.1 -6.1 22.7 51.4 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.3 -0.338 42.9-164.0 -74.7 152.8 -2.6 22.8 52.6 63 81 A Q E -N 50 0C 41 -13,-2.1 -13,-3.1 -2,-0.1 2,-0.6 -0.975 7.3-162.7-130.7 124.7 -0.6 20.0 54.2 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.917 17.7 168.1-108.3 117.5 2.6 21.0 56.1 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-3.0 -2,-0.6 -2,-0.1 -0.989 29.2-128.8-136.4 128.6 4.9 18.1 56.7 66 84 A S E -N 47 0C 50 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.344 29.1-110.0 -71.2 148.8 8.6 18.3 57.9 67 85 A A E -O 90 0C 21 -21,-2.2 23,-0.3 23,-0.2 3,-0.1 -0.618 23.3-169.5 -73.9 136.7 11.3 16.3 56.1 68 86 A S E S+ 0 0 67 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.718 73.7 5.2 -92.2 -27.9 12.8 13.3 57.9 69 87 A K E -O 89 0C 92 20,-1.2 20,-2.8 2,-0.0 2,-0.4 -0.985 57.8-157.0-155.6 141.8 15.7 12.8 55.5 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.986 8.2-167.2-120.6 138.4 17.2 14.4 52.5 71 89 A I E -O 87 0C 37 16,-3.1 16,-2.5 -2,-0.4 2,-0.2 -0.918 5.1-160.1-126.9 104.6 19.3 12.5 50.0 72 90 A V E -O 86 0C 48 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.563 44.7 -87.1 -74.9 141.6 21.3 14.5 47.4 73 91 A H > - 0 0 21 12,-2.4 3,-1.8 10,-0.3 -1,-0.1 -0.220 36.1-122.6 -51.4 139.0 22.3 12.4 44.4 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.827 110.8 41.6 -56.5 -27.9 25.6 10.6 45.1 75 93 A S T 3 S+ 0 0 73 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.240 77.6 144.6-108.4 18.6 27.2 12.3 42.0 76 94 A Y < - 0 0 54 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.314 33.1-159.7 -58.7 129.9 25.8 15.8 42.3 77 95 A N > - 0 0 64 5,-2.4 4,-2.5 1,-0.1 5,-0.3 -0.943 8.2-166.0-115.9 108.5 28.4 18.3 41.1 78 96 A S T 4 S+ 0 0 82 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.1 0.572 86.8 54.9 -72.9 -10.5 27.7 21.8 42.4 79 97 A E T 4 S+ 0 0 173 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.832 124.4 20.9 -86.8 -37.3 30.2 23.4 40.0 80 98 A T T 4 S- 0 0 28 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.576 96.5-128.4-105.5 -17.8 28.7 22.0 36.8 81 99 A Y >< + 0 0 102 -4,-2.5 3,-0.8 1,-0.3 -3,-0.2 0.487 51.0 158.5 78.1 8.0 25.2 21.2 38.1 82 100 A N T 3 + 0 0 38 -5,-0.3 -5,-2.4 1,-0.2 -1,-0.3 -0.431 67.0 15.2 -62.1 134.4 25.5 17.6 36.7 83 101 A N T 3 S+ 0 0 16 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.863 78.1 178.7 66.6 43.8 23.1 15.3 38.6 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 123,-0.2 -0.518 36.0 113.7 -79.4 76.3 21.0 18.1 40.1 85 103 A I + 0 0 0 -2,-2.0 -12,-2.4 -47,-0.3 2,-0.3 -0.995 37.3 178.7-151.1 142.1 18.5 16.0 41.9 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.9 -2,-0.3 2,-0.4 -0.994 18.1-141.1-146.2 143.3 17.6 15.3 45.5 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-3.1 -2,-0.3 2,-0.5 -0.865 13.0-162.8-105.9 140.2 15.0 13.1 47.3 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.6 -2,-0.4 2,-0.4 -0.988 6.4-151.4-124.7 123.6 13.2 14.3 50.4 89 107 A K E -MO 34 69C 43 -20,-2.8 -21,-3.0 -2,-0.5 -20,-1.2 -0.804 17.6-131.2 -93.3 136.8 11.3 11.9 52.7 90 108 A L E - 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0 0 26 -88,-1.4 -72,-0.3 -2,-0.4 2,-0.2 -0.989 43.4-113.8-148.4 149.8 -1.6 14.1 44.2 102 120 A S - 0 0 57 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.484 26.7-131.2 -85.3 156.4 1.6 12.4 43.1 103 121 A I - 0 0 16 -74,-2.2 83,-0.1 -89,-0.2 -75,-0.0 -0.923 26.9-110.6-108.7 133.3 3.0 12.7 39.6 104 122 A S B -c 186 0B 56 81,-0.5 83,-2.8 -2,-0.4 -73,-0.1 -0.310 24.8-125.8 -60.7 141.0 4.0 9.6 37.6 105 123 A L - 0 0 31 81,-0.2 83,-0.1 -75,-0.1 2,-0.1 -0.551 35.4-103.3 -78.6 153.6 7.7 8.9 36.8 106 124 A P - 0 0 4 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.419 20.1-163.9 -79.0 153.0 8.6 8.4 33.1 107 125 A T S S+ 0 0 136 1,-0.3 2,-0.3 -2,-0.1 -2,-0.0 0.581 85.0 22.6 -99.9 -24.3 9.2 5.0 31.5 108 127 A S S S- 0 0 84 0, 0.0 -1,-0.3 0, 0.0 102,-0.0 -0.953 91.1-100.1-134.0 159.1 10.8 6.7 28.5 109 128 A c - 0 0 58 -2,-0.3 2,-0.2 -3,-0.1 -2,-0.1 -0.293 39.3-107.7 -70.0 158.5 12.4 10.1 27.9 110 129 A A - 0 0 33 78,-0.1 2,-0.3 1,-0.0 -1,-0.1 -0.514 31.2-123.4 -83.9 157.5 10.6 13.0 26.3 111 130 A S > - 0 0 74 -2,-0.2 3,-1.8 1,-0.1 31,-0.4 -0.736 28.9 -92.2-103.9 151.3 11.4 14.3 22.7 112 132 A A T 3 S+ 0 0 58 -2,-0.3 31,-0.2 1,-0.2 3,-0.1 -0.258 111.4 34.8 -52.7 139.5 12.4 17.7 21.4 113 133 A G T 3 S+ 0 0 54 29,-2.9 -1,-0.2 1,-0.3 2,-0.2 0.131 82.6 128.1 97.2 -21.0 9.4 19.7 20.4 114 134 A T < - 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