==== 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 3PLP . 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) . 9347.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 58.7 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 . 12 5.4 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,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 121.3 10.6 9.9 30.3 2 17 A V B +A 171 0A 9 169,-3.3 169,-1.9 1,-0.2 123,-0.1 -0.868 360.0 4.5-100.2 132.0 11.6 7.8 33.4 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.691 102.4 117.1 75.0 19.1 9.6 4.7 34.3 4 19 A G - 0 0 34 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.050 58.7-111.2 -97.0-157.9 7.3 4.9 31.2 5 20 A Y E -B 137 0B 100 132,-2.6 132,-3.0 -3,-0.1 2,-0.3 -0.931 34.2 -86.6-137.3 159.2 6.8 2.5 28.3 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.566 36.9-149.6 -65.8 123.4 7.4 2.5 24.5 7 22 A a - 0 0 18 128,-2.2 -1,-0.2 -2,-0.3 129,-0.1 0.888 35.4-113.9 -64.0 -41.3 4.4 4.2 23.0 8 23 A G > - 0 0 28 127,-0.5 3,-1.9 4,-0.0 4,-0.2 0.043 50.1 -53.4 102.9 140.3 4.4 2.3 19.7 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.179 118.9 -13.2 -56.1 123.4 5.1 3.9 16.4 10 25 A N T 3 S+ 0 0 29 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.658 89.9 128.6 63.5 21.9 2.9 7.0 15.7 11 26 A T S < S+ 0 0 83 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.517 76.9 47.0 -81.1 -6.1 0.5 6.2 18.5 12 27 A V S > S+ 0 0 7 -4,-0.2 3,-2.1 87,-0.1 -1,-0.3 -0.706 75.0 172.4-128.5 71.0 0.9 9.8 19.7 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.592 70.3 59.5 -74.8 -6.4 0.5 11.5 16.3 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.4 88,-0.1 2,-0.4 0.506 81.9 105.7 -88.9 -7.9 0.5 15.1 17.7 15 30 A Q E < -J 28 0C 5 -3,-2.1 36,-0.4 13,-0.2 37,-0.4 -0.600 50.5-175.1 -75.4 127.8 4.0 14.7 19.2 16 31 A V E -J 27 0C 2 11,-2.4 11,-1.2 -2,-0.4 2,-0.5 -0.835 20.3-137.3-116.5 160.2 6.7 16.4 17.3 17 32 A S E -JK 26 49C 1 32,-2.4 32,-3.0 -2,-0.3 2,-0.5 -0.967 15.0-142.8-109.9 130.2 10.5 16.5 17.8 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.4 -2,-0.5 7,-1.1 -0.875 24.6-166.6 -92.3 129.1 12.2 19.9 17.4 19 34 A N E +JK 23 47C 21 28,-3.1 28,-2.6 -2,-0.5 4,-0.2 -0.942 31.6 167.8-126.0 130.1 15.5 19.4 15.7 20 37 A S S S- 0 0 31 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.272 97.6 -46.6-127.3 45.4 18.5 21.7 15.3 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.205 140.8 25.6 105.0 -8.6 20.9 19.0 14.0 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.913 104.4 -77.9-172.8 155.2 19.7 16.7 16.8 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.523 51.0 159.3 -65.0 131.8 16.5 16.5 18.9 24 41 A F E + 0 0 32 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.524 59.1 6.1-130.5 -17.0 16.4 19.1 21.7 25 42 A b E -J 18 0C 5 -7,-1.1 -7,-3.2 151,-0.1 -1,-0.4 -0.986 61.1-121.6-158.9 159.4 12.8 19.4 22.6 26 43 A G E +J 17 0C 0 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.417 28.4 177.3 -89.1 176.4 9.2 18.1 22.1 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.1 2,-0.4 -0.958 24.1-119.0-167.4 172.0 6.2 20.0 20.9 28 45 A S E -JL 15 36C 0 8,-2.5 8,-2.7 -2,-0.3 2,-0.4 -0.991 19.7-129.3-127.1 132.6 2.5 19.4 20.0 29 46 A L E + L 0 35C 0 -15,-2.4 74,-2.2 -2,-0.4 6,-0.2 -0.661 27.7 173.7 -78.4 126.4 0.9 19.9 16.7 30 47 A I E - 0 0 20 4,-2.7 2,-0.3 -2,-0.4 5,-0.2 0.670 67.6 -10.8-112.0 -21.0 -2.2 22.1 17.2 31 48 A N E > S- L 0 34C 49 3,-1.4 3,-0.8 70,-0.1 -1,-0.4 -0.925 86.9 -81.4-154.2-176.4 -3.2 22.6 13.5 32 49 A S T 3 S+ 0 0 30 -2,-0.3 62,-3.0 1,-0.2 60,-0.1 0.722 128.3 34.4 -60.5 -16.3 -1.6 21.9 10.2 33 50 A Q T 3 S+ 0 0 87 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.499 111.2 62.3-117.2 -8.1 0.5 25.2 10.4 34 51 A W E < -LM 31 89C 0 -3,-0.8 -4,-2.7 55,-0.2 -3,-1.4 -0.980 48.4-169.7-136.8 138.9 1.3 25.6 14.1 35 52 A V E -LM 29 88C 0 53,-2.8 53,-2.8 -2,-0.4 2,-0.4 -0.913 14.5-147.0-118.4 144.5 3.1 23.8 16.9 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.5 -2,-0.3 51,-0.2 -0.943 32.4 147.5-109.7 134.9 3.0 24.6 20.7 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.2 -2,-0.4 2,-0.3 -0.700 49.6 -66.9-146.4-168.8 6.1 24.0 22.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.3 47,-0.3 47,-0.3 -0.731 31.5-132.2 -91.6 143.9 7.9 25.5 25.9 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.9 1,-0.2 -1,-0.1 0.792 107.9 65.7 -58.8 -29.5 9.4 29.0 25.7 40 57 A H G 3 S+ 0 0 44 1,-0.3 -1,-0.2 41,-0.1 137,-0.0 0.672 92.7 62.7 -72.0 -10.4 12.6 27.5 27.3 41 58 A b G < S+ 0 0 4 -3,-1.3 -1,-0.3 -15,-0.1 -2,-0.2 0.424 78.1 132.2 -85.3 -1.2 13.0 25.5 24.1 42 59 A Y < + 0 0 138 -3,-1.9 2,-0.3 -4,-0.1 -3,-0.1 -0.285 21.7 128.7 -58.5 131.9 13.4 28.8 22.1 43 60 A K - 0 0 59 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.926 54.4 -97.5-162.8 170.5 16.3 28.9 19.7 44 61 A S S S+ 0 0 104 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.452 95.4 40.8 -83.0 161.9 17.0 29.8 16.0 45 62 A G S S+ 0 0 60 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.871 72.8 172.4 72.2 40.5 17.2 27.2 13.2 46 63 A I - 0 0 9 -3,-0.3 21,-2.5 21,-0.1 2,-0.5 -0.704 17.2-169.9 -87.0 126.3 14.3 24.9 14.3 47 64 A Q E -KN 19 66C 52 -28,-2.6 -28,-3.1 -2,-0.5 2,-0.5 -0.981 18.3-141.1-107.1 128.7 13.2 22.1 12.0 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.768 10.9-156.3 -90.3 129.0 10.0 20.5 13.2 49 66 A R E -KN 17 64C 51 -32,-3.0 -32,-2.4 -2,-0.5 3,-0.3 -0.930 15.1-177.9-112.0 112.2 10.0 16.7 12.8 50 67 A L E + N 0 63C 2 13,-3.1 13,-2.2 -2,-0.6 -34,-0.1 -0.704 61.0 29.5-106.1 155.2 6.5 15.3 12.5 51 69 A G S S+ 0 0 4 -36,-0.4 10,-0.3 48,-0.3 2,-0.2 0.712 85.7 154.5 73.4 19.6 5.4 11.6 12.2 52 70 A E + 0 0 11 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.568 21.8 150.4 -83.8 145.4 8.5 10.4 14.1 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.296 80.3 31.1-122.1 -81.8 9.0 7.3 16.1 54 72 A N S > S- 0 0 31 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.648 72.4-161.4 -75.3 114.5 12.7 6.4 16.0 55 73 A I T 3 S+ 0 0 32 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.527 87.2 52.1 -78.3 -5.6 14.4 9.8 15.7 56 74 A N T 3 S+ 0 0 120 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.420 105.4 58.9-105.1 -1.5 17.6 8.2 14.3 57 75 A V S < S- 0 0 74 -3,-1.1 2,-0.7 76,-0.2 -4,-0.3 -0.994 78.1-127.1-134.4 132.0 16.0 6.1 11.5 58 76 A V + 0 0 119 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.725 33.6 172.3 -76.3 113.2 14.0 7.1 8.5 59 77 A E - 0 0 95 -2,-0.7 -1,-0.2 -5,-0.2 -7,-0.0 0.543 50.4-102.5-107.0 -13.5 11.0 4.9 8.9 60 78 A G S S+ 0 0 59 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.330 102.4 75.3 116.5 -3.2 8.8 6.4 6.1 61 79 A N + 0 0 52 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.320 65.5 120.7-120.9 7.2 6.1 8.5 7.8 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.340 40.6-165.5 -71.0 151.2 8.2 11.6 8.7 63 81 A Q E -N 50 0C 41 -13,-2.2 -13,-3.1 -2,-0.1 2,-0.6 -0.976 6.2-162.4-132.7 125.5 7.6 15.1 7.6 64 82 A F E +N 49 0C 80 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.944 17.4 169.7-108.9 121.7 10.4 17.6 8.2 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.990 28.5-127.0-139.6 128.0 9.4 21.2 8.0 66 84 A S E -N 47 0C 51 -2,-0.4 25,-3.1 -19,-0.2 26,-0.3 -0.393 27.7-112.1 -71.6 148.4 11.3 24.3 8.9 67 85 A A E -O 90 0C 20 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.587 24.7-172.5 -74.2 135.5 9.9 26.9 11.3 68 86 A S E S+ 0 0 67 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.713 72.5 8.5 -95.3 -28.8 9.1 30.3 9.7 69 87 A K E -O 89 0C 93 20,-1.2 20,-2.7 2,-0.0 2,-0.4 -0.992 57.9-160.8-152.9 141.1 8.3 32.1 12.9 70 88 A S E -O 88 0C 41 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.988 7.2-167.1-121.5 140.5 8.6 31.5 16.7 71 89 A I E -O 87 0C 37 16,-2.9 16,-2.4 -2,-0.4 2,-0.2 -0.921 5.9-158.9-131.8 104.1 6.6 33.5 19.2 72 90 A V E -O 86 0C 47 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.566 43.8 -86.2 -73.6 142.0 7.6 33.2 22.8 73 91 A H > - 0 0 25 12,-2.4 3,-1.7 10,-0.3 -1,-0.1 -0.221 36.8-122.0 -49.7 140.3 4.8 34.2 25.3 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.788 110.6 39.7 -58.1 -27.1 4.9 38.0 25.8 75 93 A S T 3 S+ 0 0 71 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.168 78.9 143.6-112.0 18.9 5.4 37.4 29.6 76 94 A Y < - 0 0 51 -3,-1.7 2,-0.5 9,-0.1 7,-0.2 -0.378 32.6-160.9 -59.5 131.8 7.7 34.5 29.7 77 95 A N > - 0 0 69 5,-2.3 4,-2.3 1,-0.1 5,-0.5 -0.964 8.0-162.4-118.1 111.9 10.2 34.7 32.5 78 96 A S T 4 S+ 0 0 86 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.611 87.5 56.1 -70.9 -15.4 13.3 32.5 32.1 79 97 A E T 4 S+ 0 0 177 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.928 125.0 18.9 -79.1 -46.3 14.3 32.7 35.8 80 98 A T T 4 S- 0 0 62 2,-0.1 -2,-0.2 -3,-0.1 3,-0.1 0.566 96.7-128.5 -99.7 -13.0 11.0 31.4 37.2 81 99 A Y >< + 0 0 64 -4,-2.3 3,-0.9 1,-0.2 -3,-0.2 0.552 49.0 162.2 63.2 16.6 9.6 29.7 34.0 82 100 A N T 3 + 0 0 39 -5,-0.5 -5,-2.3 1,-0.3 -1,-0.2 -0.458 67.9 15.2 -62.9 135.6 6.3 31.6 34.4 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.898 80.7 179.9 64.8 46.1 4.4 31.6 31.1 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.509 35.5 112.6 -79.9 77.4 6.6 28.8 29.7 85 103 A I + 0 0 0 -2,-2.1 -12,-2.4 -47,-0.3 2,-0.3 -0.996 37.1 178.3-152.8 145.2 5.0 28.5 26.3 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.8 -2,-0.3 2,-0.4 -0.991 18.1-141.2-150.2 141.0 5.9 29.3 22.7 87 105 A L E -MO 36 71C 0 -16,-2.4 -16,-2.9 -2,-0.3 2,-0.4 -0.847 12.8-163.3-101.9 143.0 4.2 29.0 19.3 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.8 -2,-0.4 2,-0.4 -0.993 6.9-151.6-126.9 123.0 6.1 27.9 16.2 89 107 A K E -MO 34 69C 52 -20,-2.7 -21,-3.1 -2,-0.4 -20,-1.2 -0.815 18.5-128.3 -94.0 134.6 4.6 28.4 12.7 90 108 A L E - 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