==== 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 16-NOV-11 3UNS . 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) . 9612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 130 58.3 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 . 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 . 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 . 21 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 11 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 1 0 0 1 0 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 2 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 119.2 -8.2 7.4 19.4 2 17 A V B +A 171 0A 9 169,-2.8 169,-1.8 1,-0.2 123,-0.1 -0.856 360.0 7.7-102.5 132.1 -10.6 7.9 16.4 3 18 A G S S+ 0 0 44 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.617 103.1 116.7 80.3 14.3 -12.2 5.0 14.7 4 19 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.041 59.2-111.7 -99.9-159.7 -11.0 2.5 17.3 5 20 A Y E -B 137 0B 117 132,-2.8 132,-3.0 -3,-0.1 2,-0.4 -0.941 34.2 -86.7-139.5 158.0 -12.8 0.3 19.8 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.548 38.4-151.7 -63.3 120.0 -13.2 -0.0 23.6 7 22 A a - 0 0 19 128,-2.3 -1,-0.2 -2,-0.4 129,-0.1 0.939 34.4-113.8 -63.0 -48.3 -10.2 -2.1 24.7 8 23 A G > - 0 0 25 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.070 46.3 -56.6 112.0 138.0 -11.8 -3.7 27.7 9 24 A A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.218 117.6 -12.6 -55.1 122.3 -10.8 -3.1 31.3 10 25 A N T 3 S+ 0 0 26 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.609 91.8 126.1 63.1 19.9 -7.1 -3.8 32.0 11 26 A T S < S+ 0 0 84 -3,-2.0 -2,-0.1 1,-0.3 -1,-0.1 0.590 78.4 45.8 -78.9 -12.9 -6.6 -5.6 28.7 12 27 A V S > S+ 0 0 6 -4,-0.3 3,-2.2 87,-0.1 -1,-0.3 -0.638 75.2 171.7-122.4 71.8 -3.7 -3.2 28.0 13 28 A P T 3 S+ 0 0 31 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.552 70.3 59.0 -75.7 -3.2 -2.0 -3.5 31.4 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.8 88,-0.1 2,-0.3 0.475 81.2 108.7 -89.8 -7.6 1.2 -1.5 30.5 15 30 A Q E < -J 28 0C 5 -3,-2.2 37,-0.4 13,-0.2 36,-0.4 -0.557 51.0-170.4 -75.4 125.8 -0.9 1.6 29.5 16 31 A V E -J 27 0C 0 11,-2.7 11,-1.1 -2,-0.3 2,-0.5 -0.841 17.6-140.0-112.0 157.6 -0.6 4.5 32.0 17 32 A S E -JK 26 49C 0 32,-2.5 32,-2.6 -2,-0.3 2,-0.6 -0.973 14.3-144.2-108.3 132.7 -2.4 7.7 32.3 18 33 A L E -JK 25 48C 0 7,-3.3 6,-2.6 -2,-0.5 7,-1.0 -0.832 23.1-168.9 -94.2 124.9 -0.4 10.8 33.2 19 34 A N E +JK 23 47C 19 28,-2.8 28,-2.3 -2,-0.6 4,-0.2 -0.951 30.7 167.0-122.6 128.7 -2.4 13.1 35.5 20 37 A S S S- 0 0 32 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.296 98.0 -46.7-124.7 45.3 -1.7 16.7 36.6 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.199 140.7 28.8 103.7 -12.4 -5.3 17.2 38.1 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-2.1 0, 0.0 2,-0.2 -0.932 103.7 -80.5-166.0 155.8 -6.7 15.7 34.9 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.459 52.7 158.3 -62.1 131.7 -5.5 13.1 32.3 24 41 A F E + 0 0 32 -6,-2.6 2,-0.3 1,-0.5 151,-0.2 0.573 58.3 2.3-130.9 -19.6 -3.2 14.9 29.9 25 42 A b E -J 18 0C 8 -7,-1.0 -7,-3.3 151,-0.1 -1,-0.5 -0.981 62.2-123.1-158.9 161.1 -1.0 12.1 28.2 26 43 A G E +J 17 0C 0 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.458 26.4 179.5 -96.9-176.2 -0.5 8.4 28.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.7 -2,-0.2 2,-0.4 -0.948 24.4-114.0-168.7 177.2 2.6 6.4 28.8 28 45 A S E -JL 15 36C 0 8,-2.2 8,-2.6 -2,-0.3 2,-0.6 -0.994 19.4-132.1-131.5 128.7 3.9 2.9 29.0 29 46 A L E + L 0 35C 1 -15,-2.8 74,-2.3 -2,-0.4 6,-0.2 -0.708 26.4 174.7 -80.2 119.3 5.1 1.0 32.1 30 47 A I E - 0 0 16 4,-2.5 2,-0.3 -2,-0.6 75,-0.2 0.571 68.1 -13.0-105.3 -14.0 8.5 -0.6 31.2 31 48 A N E > S- L 0 34C 45 3,-1.1 3,-0.8 70,-0.1 -1,-0.3 -0.928 89.9 -75.0-167.3-178.7 9.3 -2.0 34.6 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.666 128.9 31.5 -65.1 -12.8 8.0 -1.5 38.2 33 50 A Q T 3 S+ 0 0 79 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.486 108.8 68.5-119.2 -4.8 9.7 1.9 38.5 34 51 A W E < -LM 31 89C 4 -3,-0.8 -4,-2.5 55,-0.2 -3,-1.1 -0.960 46.9-169.9-134.8 139.6 9.8 3.5 35.1 35 52 A V E -LM 29 88C 0 53,-2.4 53,-2.7 -2,-0.4 2,-0.5 -0.946 14.1-147.4-122.7 136.7 7.4 4.9 32.5 36 53 A V E +LM 28 87C 0 -8,-2.6 -8,-2.2 -2,-0.4 2,-0.2 -0.930 33.4 147.3-100.1 132.5 8.2 5.8 28.9 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.2 -2,-0.5 2,-0.4 -0.727 49.6 -68.9-145.7-171.2 6.2 8.8 27.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.762 31.1-134.3 -89.8 137.5 6.7 11.6 24.9 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-2.2 1,-0.2 -1,-0.1 0.828 107.0 63.7 -49.9 -37.8 9.0 14.5 25.7 40 57 A H G 3 S+ 0 0 52 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.659 94.0 63.1 -68.2 -10.2 6.3 16.9 24.5 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.395 76.8 132.6 -87.9 2.5 4.2 15.6 27.4 42 59 A Y < + 0 0 132 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.300 22.1 140.3 -57.9 132.3 6.8 17.0 29.9 43 60 A K - 0 0 55 0, 0.0 3,-0.3 0, 0.0 2,-0.1 -0.947 49.7-104.6-158.4 162.8 5.3 18.9 32.8 44 61 A S S S+ 0 0 94 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.470 96.0 38.6 -81.3 161.6 6.0 19.3 36.5 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.923 74.7 172.4 68.8 44.4 3.6 17.6 39.1 46 63 A I - 0 0 8 -3,-0.3 21,-2.6 21,-0.1 2,-0.5 -0.739 17.4-167.5 -86.8 128.0 3.0 14.4 37.2 47 64 A Q E -KN 19 66C 48 -28,-2.3 -28,-2.8 -2,-0.5 2,-0.5 -0.986 16.6-141.2-108.4 130.7 1.1 11.6 39.0 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.5 -2,-0.5 2,-0.6 -0.766 12.0-158.6 -93.8 131.1 1.3 8.3 37.2 49 66 A R E -KN 17 64C 51 -32,-2.6 -32,-2.5 -2,-0.5 3,-0.3 -0.951 13.0-178.6-118.0 115.2 -2.0 6.3 37.2 50 67 A L E + N 0 63C 3 13,-3.4 13,-2.2 -2,-0.6 -34,-0.1 -0.670 61.3 34.7-108.5 157.3 -1.7 2.6 36.6 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 48,-0.3 2,-0.3 0.692 84.8 157.9 71.6 19.7 -4.4 -0.1 36.4 52 70 A E + 0 0 10 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.558 22.0 145.2 -81.5 134.5 -6.8 2.4 34.8 53 71 A D S S+ 0 0 13 1,-0.4 2,-0.7 -2,-0.3 -1,-0.1 0.369 80.9 31.1-115.8 -81.5 -9.9 1.8 32.7 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.1 -1,-0.4 -0.673 72.6-161.1 -73.6 113.0 -12.4 4.5 33.5 55 73 A I T 3 S+ 0 0 30 78,-2.7 -1,-0.1 -2,-0.7 79,-0.1 0.583 87.2 51.4 -74.5 -8.1 -10.2 7.5 34.3 56 74 A N T 3 S+ 0 0 129 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.379 105.9 58.2-105.8 -0.7 -13.1 9.2 36.1 57 75 A V S < S- 0 0 76 -3,-1.1 2,-0.8 76,-0.1 -4,-0.3 -0.998 79.0-125.8-135.7 132.1 -14.2 6.3 38.4 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.722 33.9 173.7 -77.6 110.6 -12.2 4.4 41.0 59 77 A E - 0 0 92 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.558 49.4-102.2-101.6 -15.2 -12.8 0.8 39.8 60 78 A G S S+ 0 0 61 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.320 103.7 73.9 118.1 -7.8 -10.5 -1.0 42.2 61 79 A N + 0 0 59 -10,-0.3 -9,-0.1 38,-0.1 2,-0.1 0.303 67.3 121.6-117.3 4.8 -7.3 -1.9 40.3 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.3 -0.333 39.9-167.4 -68.6 145.6 -5.7 1.5 40.1 63 81 A Q E -N 50 0C 40 -13,-2.2 -13,-3.4 -2,-0.1 2,-0.6 -0.976 5.7-165.0-125.6 128.1 -2.3 2.4 41.5 64 82 A F E +N 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.951 15.3 170.3-111.3 119.2 -1.5 6.2 41.7 65 83 A I E -N 48 0C 13 -17,-2.5 -17,-3.1 -2,-0.6 2,-0.1 -0.997 29.8-124.5-133.0 131.1 2.2 6.9 42.2 66 84 A S E -N 47 0C 57 -2,-0.4 25,-2.7 -19,-0.3 26,-0.3 -0.387 28.7-110.9 -69.8 146.2 3.8 10.3 42.0 67 85 A A E -O 90 0C 25 -21,-2.6 23,-0.2 23,-0.2 3,-0.1 -0.611 26.2-172.5 -71.7 134.0 6.8 10.9 39.6 68 86 A S E S+ 0 0 68 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.751 71.2 7.0 -94.3 -34.5 10.0 11.5 41.4 69 87 A K E -O 89 0C 93 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.998 59.0-158.0-147.1 143.4 12.1 12.4 38.4 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.975 6.7-166.5-118.7 141.9 11.4 13.1 34.7 71 89 A I E -O 87 0C 33 16,-3.2 16,-2.9 -2,-0.4 2,-0.2 -0.919 4.4-161.2-133.0 101.4 14.1 12.9 32.0 72 90 A V E -O 86 0C 48 -2,-0.5 14,-0.2 14,-0.3 12,-0.1 -0.571 45.1 -86.8 -73.5 142.3 13.4 14.3 28.7 73 91 A H > - 0 0 22 12,-2.3 3,-1.6 10,-0.3 -1,-0.1 -0.203 37.0-121.5 -51.3 142.6 15.7 12.9 26.0 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.821 110.1 39.1 -62.5 -27.3 18.9 14.9 25.9 75 93 A S T 3 S+ 0 0 74 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.083 78.1 147.5-109.1 20.5 18.4 15.8 22.2 76 94 A Y < - 0 0 56 -3,-1.6 2,-0.6 9,-0.1 7,-0.2 -0.394 30.4-162.4 -57.0 124.7 14.7 16.4 22.2 77 95 A N B >> -P 82 0D 60 5,-2.6 4,-2.0 -2,-0.2 5,-0.6 -0.915 11.5-170.1-114.1 104.1 13.9 19.1 19.7 78 96 A S T 45S+ 0 0 75 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.742 85.2 62.4 -64.0 -22.4 10.5 20.7 20.2 79 97 A E T 45S+ 0 0 174 1,-0.2 -1,-0.2 -3,-0.1 -3,-0.0 0.949 123.5 16.0 -65.3 -47.2 10.8 22.5 16.9 80 98 A T T 45S- 0 0 67 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.2 0.465 97.5-125.3-104.6 -6.1 11.0 19.3 14.8 81 99 A Y T ><5 + 0 0 75 -4,-2.0 3,-0.9 1,-0.2 -3,-0.2 0.576 54.2 158.6 60.5 13.7 9.7 16.8 17.4 82 100 A N B 3 < +P 77 0D 34 -5,-0.6 -5,-2.6 1,-0.2 -1,-0.2 -0.467 64.7 14.6 -66.1 141.5 12.9 14.8 16.9 83 101 A N T 3 S- 0 0 18 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.884 78.4-179.9 56.6 46.8 13.7 12.5 19.8 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 123,-0.2 -0.482 36.2 115.5 -77.4 76.5 10.2 12.8 21.3 85 103 A I + 0 0 0 -2,-2.1 -12,-2.3 -47,-0.3 2,-0.3 -0.994 37.5 179.8-149.2 143.9 10.8 10.6 24.3 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.6 -2,-0.3 2,-0.4 -0.994 17.6-142.1-146.0 145.4 10.9 11.0 28.1 87 105 A L E -MO 36 71C 0 -16,-2.9 -16,-3.2 -2,-0.3 2,-0.5 -0.915 13.1-164.7-111.9 138.2 11.5 8.7 31.1 88 106 A I E -MO 35 70C 0 -53,-2.7 -53,-2.4 -2,-0.4 2,-0.4 -0.989 8.0-151.0-123.5 119.3 9.5 9.1 34.3 89 107 A K E -MO 34 69C 41 -20,-2.8 -21,-3.0 -2,-0.5 -20,-1.1 -0.748 18.1-126.2 -90.5 137.1 10.7 7.5 37.4 90 108 A L E - 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