==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-JAN-11 3ATI . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.YAMANE,M.YAO,I.TANAKA . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9274.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 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 . 67 30.0 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 . 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 . 2 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 19 A I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 120.3 -8.1 -8.4 14.4 2 20 A V B +A 171 0A 9 169,-3.3 169,-2.0 1,-0.2 123,-0.1 -0.871 360.0 3.9 -98.8 131.1 -10.3 -9.2 17.4 3 21 A G S S+ 0 0 40 121,-0.6 -1,-0.2 -2,-0.5 169,-0.1 0.720 102.7 123.0 72.7 23.8 -12.0 -6.4 19.2 4 22 A G - 0 0 34 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.023 56.3-109.9 -95.9-158.2 -10.8 -3.7 16.8 5 23 A Y E -B 137 0B 96 132,-2.4 132,-2.9 -3,-0.1 2,-0.5 -0.921 34.8 -90.6-134.6 159.5 -12.5 -1.1 14.6 6 24 A T E -B 136 0B 76 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.616 37.0-151.1 -70.1 118.5 -13.0 -0.7 10.8 7 25 A a - 0 0 18 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.923 34.6-112.6 -59.1 -47.6 -10.0 1.4 9.8 8 26 A G > - 0 0 24 127,-0.5 3,-1.8 -3,-0.1 4,-0.2 -0.083 46.9 -57.9 111.1 140.0 -11.5 3.2 6.9 9 27 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.264 118.1 -11.5 -59.8 123.1 -10.6 2.7 3.2 10 28 A N T 3 S+ 0 0 24 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.682 91.1 127.8 63.2 24.6 -6.9 3.4 2.5 11 29 A T S < S+ 0 0 83 -3,-1.8 -2,-0.1 1,-0.2 -1,-0.1 0.523 74.4 49.9 -82.1 -9.5 -6.3 5.0 6.0 12 30 A V S > S+ 0 0 7 -4,-0.2 3,-1.9 87,-0.1 -1,-0.2 -0.714 73.2 175.5-126.7 74.3 -3.3 2.6 6.5 13 31 A P T 3 S+ 0 0 31 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.590 73.5 54.7 -69.4 -12.2 -1.5 3.2 3.1 14 32 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.523 83.2 106.9 -93.0 -11.7 1.5 1.0 3.9 15 33 A Q E < -J 28 0C 6 -3,-1.9 36,-0.4 13,-0.2 37,-0.4 -0.550 50.7-175.1 -70.9 131.9 -0.6 -2.0 4.7 16 34 A V E -J 27 0C 1 11,-2.3 11,-1.2 -2,-0.3 2,-0.5 -0.872 21.4-135.7-126.7 157.2 -0.5 -4.7 2.0 17 35 A S E -JK 26 49C 0 32,-2.3 32,-2.6 -2,-0.3 2,-0.5 -0.955 14.4-144.5-109.4 131.0 -2.2 -8.0 1.4 18 36 A L E -JK 25 48C 0 7,-3.0 6,-2.4 -2,-0.5 7,-1.0 -0.877 23.6-168.8 -95.9 125.2 -0.2 -11.0 0.3 19 37 A N E +JK 23 47C 22 28,-2.8 28,-2.5 -2,-0.5 4,-0.2 -0.969 30.2 167.6-125.7 125.8 -2.2 -13.0 -2.1 20 38 A S S S- 0 0 29 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.321 97.8 -46.9-122.8 46.6 -1.6 -16.5 -3.5 21 39 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.154 140.7 28.4 102.1 -12.5 -5.1 -17.0 -5.0 22 40 A Y S S- 0 0 132 -4,-0.0 -2,-2.1 0, 0.0 2,-0.3 -0.949 102.6 -81.1-167.6 155.4 -6.4 -15.7 -1.7 23 41 A H E +J 19 0C 37 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.565 51.7 157.4 -66.7 128.0 -5.3 -13.4 1.1 24 42 A F E + 0 0 31 -6,-2.4 2,-0.3 1,-0.4 151,-0.2 0.513 58.7 4.3-126.0 -13.6 -2.9 -15.3 3.5 25 43 A b E -J 18 0C 7 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.984 61.1-122.0-164.6 157.2 -0.8 -12.6 5.3 26 44 A G E +J 17 0C 0 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.490 27.3 178.3 -92.9 174.1 -0.3 -8.9 5.7 27 45 A G E -J 16 0C 0 -11,-1.2 -11,-2.3 -2,-0.2 2,-0.4 -0.941 24.6-117.5-161.9 176.4 2.9 -6.9 5.1 28 46 A S E -JL 15 36C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.5 -0.994 20.3-130.3-128.5 128.1 4.2 -3.4 5.2 29 47 A L E + L 0 35C 1 -15,-2.6 74,-2.6 -2,-0.4 6,-0.2 -0.655 27.7 173.8 -76.1 123.5 5.4 -1.4 2.2 30 48 A I E - 0 0 22 4,-2.4 2,-0.3 -2,-0.5 75,-0.2 0.558 67.5 -8.1-113.8 -15.0 8.8 0.2 3.2 31 49 A N E > S- L 0 34C 54 3,-1.2 3,-0.7 73,-0.1 -1,-0.3 -0.919 91.2 -76.5-158.1-174.3 9.8 1.7 -0.2 32 50 A S T 3 S+ 0 0 43 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.700 128.1 26.6 -61.1 -19.2 8.4 1.6 -3.7 33 51 A Q T 3 S+ 0 0 61 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.406 109.9 71.2-126.0 3.3 9.7 -1.9 -4.4 34 52 A W E < -LM 31 89C 8 -3,-0.7 -4,-2.4 55,-0.2 -3,-1.2 -0.975 48.3-169.1-132.8 141.4 10.0 -3.7 -1.0 35 53 A V E -LM 29 88C 0 53,-2.5 53,-2.5 -2,-0.4 2,-0.5 -0.943 13.7-145.4-122.7 140.0 7.6 -5.2 1.5 36 54 A V E +LM 28 87C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.925 34.2 148.6-103.2 130.5 8.4 -6.4 5.1 37 55 A S E - M 0 86C 0 49,-2.8 49,-2.2 -2,-0.5 2,-0.3 -0.743 49.3 -69.6-140.6-169.6 6.4 -9.4 6.4 38 56 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.703 32.2-131.7 -89.1 143.2 6.8 -12.4 8.7 39 57 A A G > S+ 0 0 3 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.826 108.9 64.1 -59.7 -32.1 9.1 -15.3 7.8 40 58 A H G 3 S+ 0 0 62 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.600 92.5 64.7 -72.3 -8.1 6.3 -17.7 8.7 41 59 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.395 77.1 131.8 -83.9 -0.7 4.4 -16.1 5.8 42 60 A Y < + 0 0 137 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.0 -0.294 21.2 130.4 -58.5 132.4 6.9 -17.5 3.3 43 61 A K - 0 0 54 -2,-0.0 3,-0.3 3,-0.0 2,-0.1 -0.935 52.9-101.2-163.7 167.2 5.6 -19.2 0.2 44 62 A S S S+ 0 0 98 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.455 93.8 41.9 -84.7 163.9 6.1 -19.2 -3.5 45 63 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.870 73.6 170.1 72.4 43.7 3.7 -17.4 -6.0 46 64 A I - 0 0 13 -3,-0.3 21,-2.7 21,-0.1 2,-0.5 -0.727 20.1-167.5 -94.7 130.2 3.1 -14.3 -4.0 47 65 A Q E -KN 19 66C 50 -28,-2.5 -28,-2.8 -2,-0.4 2,-0.5 -0.977 17.7-140.7-108.5 129.7 1.2 -11.3 -5.5 48 66 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.5 2,-0.6 -0.772 13.1-158.8 -89.6 130.9 1.5 -8.1 -3.4 49 67 A R E -KN 17 64C 51 -32,-2.6 -32,-2.3 -2,-0.5 3,-0.3 -0.958 12.4-176.7-116.8 114.1 -1.8 -6.1 -3.3 50 68 A L E + N 0 63C 2 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.670 61.2 31.7-105.2 160.7 -1.4 -2.5 -2.4 51 69 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.682 84.2 156.1 67.3 21.3 -4.2 0.1 -1.9 52 70 A E + 0 0 9 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.536 21.4 149.7 -82.2 141.3 -6.6 -2.5 -0.6 53 71 A D S S+ 0 0 14 1,-0.4 2,-0.8 4,-0.3 -1,-0.1 0.296 81.3 30.6-117.9 -84.4 -9.6 -2.0 1.6 54 72 A N S > S- 0 0 31 80,-0.2 3,-1.2 1,-0.2 -1,-0.4 -0.610 73.3-161.9 -70.5 109.6 -12.2 -4.6 0.7 55 73 A I T 3 S+ 0 0 28 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.597 86.0 54.8 -72.8 -7.9 -9.9 -7.5 -0.4 56 74 A N T 3 S+ 0 0 118 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.478 105.7 54.2 -99.5 -4.3 -12.9 -9.2 -2.2 57 75 A V S < S- 0 0 76 -3,-1.2 2,-0.8 76,-0.1 -4,-0.3 -0.990 78.9-125.9-134.0 135.7 -13.9 -6.2 -4.4 58 76 A V + 0 0 112 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.755 34.0 172.5 -81.4 110.9 -11.9 -4.0 -6.9 59 77 A E - 0 0 98 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.554 51.0 -99.9-103.1 -14.2 -12.7 -0.5 -5.5 60 78 A G S S+ 0 0 60 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.315 103.5 76.5 120.1 -6.0 -10.3 1.5 -7.7 61 79 A N + 0 0 70 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.362 67.4 118.6-112.4 5.2 -7.1 2.3 -5.7 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.330 42.6-164.9 -75.6 151.6 -5.4 -1.1 -5.9 63 81 A Q E -N 50 0C 37 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.6 -0.979 7.9-161.2-128.8 122.4 -2.1 -2.0 -7.4 64 82 A F E +N 49 0C 76 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.930 18.6 168.6-104.5 117.0 -1.4 -5.7 -7.9 65 83 A I E -N 48 0C 14 -17,-2.7 -17,-3.0 -2,-0.6 2,-0.1 -0.990 29.0-129.8-136.4 121.7 2.3 -6.5 -8.3 66 84 A S E -N 47 0C 51 -2,-0.4 25,-2.8 -19,-0.3 26,-0.3 -0.360 28.7-110.3 -67.2 147.6 3.9 -10.0 -8.4 67 85 A A E -O 90 0C 20 -21,-2.7 23,-0.3 23,-0.2 3,-0.1 -0.615 21.9-166.9 -76.2 137.4 6.9 -10.7 -6.1 68 86 A S E S- 0 0 60 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.725 72.7 -3.2 -92.3 -30.5 10.2 -11.2 -7.9 69 87 A K E -O 89 0C 83 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.983 55.9-149.5-158.6 153.6 12.0 -12.6 -4.9 70 88 A S E -O 88 0C 40 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.971 9.0-164.0-123.0 141.7 11.5 -13.3 -1.2 71 89 A I E -O 87 0C 34 16,-3.1 16,-2.6 -2,-0.4 2,-0.2 -0.915 5.8-161.2-129.7 103.5 14.3 -13.2 1.4 72 90 A V E -O 86 0C 46 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.590 40.8 -89.4 -78.7 144.8 13.7 -14.9 4.7 73 91 A H > - 0 0 23 12,-2.3 3,-1.8 10,-0.3 -1,-0.1 -0.281 33.2-128.4 -56.2 136.4 16.0 -13.9 7.6 74 92 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.796 107.5 44.8 -59.7 -28.5 19.0 -16.1 7.6 75 93 A S T 3 S+ 0 0 72 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.241 79.4 136.9-100.1 10.1 18.5 -16.9 11.3 76 94 A Y < - 0 0 51 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.407 35.9-164.0 -60.8 128.1 14.8 -17.5 11.2 77 95 A N > - 0 0 67 5,-2.1 4,-2.1 -2,-0.1 5,-0.5 -0.977 7.8-160.8-115.2 114.7 13.8 -20.6 13.3 78 96 A S T 4 S+ 0 0 80 -2,-0.5 -1,-0.1 2,-0.2 -2,-0.0 0.691 88.4 54.4 -71.3 -19.0 10.3 -21.8 12.4 79 97 A N T 4 S+ 0 0 148 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.959 123.2 23.2 -75.3 -53.0 10.0 -23.8 15.7 80 98 A T T 4 S- 0 0 73 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.618 97.2-133.0 -87.9 -15.0 10.8 -20.9 18.1 81 99 A L >< + 0 0 34 -4,-2.1 3,-0.9 1,-0.3 2,-0.2 0.628 48.3 159.5 63.3 19.6 9.8 -18.2 15.6 82 100 A N T 3 + 0 0 38 -5,-0.5 -5,-2.1 1,-0.2 -1,-0.3 -0.513 66.4 16.0 -68.0 135.8 13.0 -16.3 16.5 83 101 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.0 -2,-0.2 -10,-0.3 0.895 79.1 179.1 64.2 45.1 13.8 -13.8 13.8 84 102 A D < + 0 0 1 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.524 35.3 114.8 -81.5 78.0 10.3 -14.0 12.2 85 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.995 36.2 177.1-148.8 144.7 11.0 -11.5 9.4 86 104 A M E -MO 37 72C 2 -49,-2.2 -49,-2.8 -2,-0.3 2,-0.4 -0.992 18.8-140.6-149.8 144.0 11.1 -11.6 5.6 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.857 13.1-163.7-105.4 143.6 11.6 -9.2 2.8 88 106 A I E -MO 35 70C 1 -53,-2.5 -53,-2.5 -2,-0.4 2,-0.4 -0.995 7.6-150.1-128.9 124.0 9.6 -9.4 -0.5 89 107 A K E -MO 34 69C 41 -20,-2.8 -21,-3.0 -2,-0.4 -20,-1.1 -0.820 15.4-131.0 -96.5 134.5 10.7 -7.5 -3.7 90 108 A L E - 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0 0 29 -88,-1.5 -72,-0.3 -2,-0.4 2,-0.1 -0.986 44.8-111.3-148.2 148.3 2.7 4.9 0.8 102 120 A S - 0 0 55 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.467 24.3-134.8 -80.7 152.9 5.8 3.5 2.5 103 121 A I - 0 0 13 -74,-2.6 83,-0.1 -89,-0.2 2,-0.1 -0.923 27.0-114.7-107.5 135.0 6.2 3.3 6.3 104 122 A S B -c 186 0B 65 81,-0.7 83,-2.4 -2,-0.4 -73,-0.1 -0.347 24.7-117.2 -70.0 145.8 9.6 4.4 7.7 105 123 A L - 0 0 29 81,-0.2 2,-0.1 -75,-0.2 83,-0.1 -0.453 41.9 -92.8 -72.6 153.7 11.9 2.0 9.5 106 124 A P - 0 0 6 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.430 26.3-168.7 -68.7 140.5 12.6 2.7 13.2 107 125 A T S S+ 0 0 133 1,-0.2 2,-0.3 -2,-0.1 -2,-0.0 0.668 83.1 23.3 -90.5 -28.0 15.6 4.8 14.2 108 126 A S S S- 0 0 75 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.943 90.1-102.7-133.5 155.3 15.0 3.7 17.8 109 127 A c - 0 0 55 -2,-0.3 2,-0.2 -3,-0.1 79,-0.1 -0.607 40.4-118.4 -77.2 137.5 13.3 0.8 19.6 110 128 A A - 0 0 26 -2,-0.3 2,-0.2 78,-0.1 3,-0.1 -0.536 29.6-128.3 -77.2 141.5 9.9 1.7 21.0 111 129 A S > - 0 0 85 -2,-0.2 3,-2.0 1,-0.1 31,-0.3 -0.486 30.0 -84.2 -87.9 158.3 9.5 1.3 24.8 112 130 A A T 3 S+ 0 0 53 1,-0.2 31,-0.2 -2,-0.2 -1,-0.1 -0.300 117.9 37.1 -49.5 139.7 6.9 -0.6 26.8 113 131 A G T 3 S+ 0 0 61 29,-3.3 -1,-0.2 1,-0.4 2,-0.2 0.165 83.0 132.7 93.1 -17.1 3.8 1.7 27.2 114 132 A T < - 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