==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-OCT-00 1G3D . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR E.TOYOTA,K.K.S.NG,H.SEKIZAKI,K.ITOH,K.TANIZAWA,M.N.G.JAMES . 224 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9380.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 60.7 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 . 67 29.9 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 . 18 8.0 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 . 16 7.1 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 . 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 16 A I 0 0 3 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 124.6 52.9 -3.6 25.3 2 17 A V B +A 171 0A 11 169,-3.1 169,-1.8 1,-0.2 123,-0.1 -0.890 360.0 5.3-105.3 131.3 52.7 -7.2 24.3 3 18 A G S S+ 0 0 45 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.740 102.1 122.5 72.5 24.1 54.9 -8.4 21.4 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.107 54.7-115.2-100.7-159.9 56.7 -5.1 21.1 5 20 A Y E -B 137 0B 100 132,-2.4 132,-3.4 -3,-0.1 2,-0.5 -0.928 35.0 -85.7-138.0 162.1 60.3 -4.0 21.2 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.569 36.6-151.5 -69.9 118.2 62.5 -1.7 23.4 7 22 A a - 0 0 18 128,-1.8 -1,-0.2 -2,-0.5 129,-0.1 0.915 35.9-113.6 -57.1 -49.5 62.0 1.8 22.0 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 0.008 47.0 -55.0 115.7 135.8 65.4 3.1 23.0 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.129 118.3 -13.2 -46.7 122.5 66.1 5.8 25.6 10 25 A N T 3 S+ 0 0 39 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.710 90.4 128.0 56.2 30.0 64.2 9.0 24.8 11 26 A T S < S+ 0 0 83 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.523 75.4 49.4 -88.2 -7.0 63.2 8.0 21.2 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.8 87,-0.1 -1,-0.3 -0.667 72.5 173.3-130.0 71.6 59.6 8.9 22.1 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.0 0, 0.0 38,-0.3 0.620 72.5 57.2 -56.4 -21.6 60.1 12.3 23.7 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.3 88,-0.1 2,-0.3 0.502 81.8 108.6 -91.1 -5.7 56.3 13.1 24.0 15 30 A Q E < -J 28 0C 6 -3,-1.8 36,-0.5 13,-0.2 37,-0.4 -0.551 48.0-174.9 -75.7 131.0 55.6 10.0 26.1 16 31 A V E -J 27 0C 2 11,-2.4 11,-1.1 -2,-0.3 2,-0.5 -0.880 19.4-138.4-124.7 158.4 54.9 10.7 29.8 17 32 A S E -JK 26 49C 0 32,-2.2 32,-2.6 -2,-0.3 2,-0.6 -0.965 13.6-142.3-115.0 129.0 54.3 8.4 32.8 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.3 -2,-0.5 7,-1.0 -0.841 28.4-168.1 -91.8 126.0 51.6 9.3 35.2 19 34 A N E +JK 23 47C 16 28,-2.9 28,-2.4 -2,-0.6 4,-0.2 -0.948 33.9 164.0-125.8 136.8 52.9 8.4 38.7 20 37 A S S S- 0 0 36 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.299 96.5 -47.5-138.4 47.3 51.3 8.1 42.2 21 38 A G S S+ 0 0 73 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.359 139.3 29.9 99.1 -2.5 54.0 6.2 44.0 22 39 A Y S S- 0 0 133 -4,-0.0 -2,-2.1 0, 0.0 2,-0.4 -0.916 101.3 -83.3-174.8 157.5 54.1 3.9 41.0 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.606 50.6 157.4 -74.4 127.5 53.5 4.1 37.2 24 41 A F E + 0 0 30 -6,-2.3 2,-0.3 -2,-0.4 151,-0.2 0.542 58.5 5.4-127.3 -14.0 49.7 3.6 36.5 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.4 -0.990 60.2-124.5-164.3 162.5 49.1 5.2 33.1 26 43 A G E +J 17 0C 1 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.456 25.9 176.3-103.4-179.6 50.7 6.8 30.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.4 -2,-0.2 2,-0.4 -0.961 24.4-116.9-171.5 171.8 50.1 10.2 28.5 28 45 A S E -JL 15 36C 2 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.990 19.0-131.4-129.0 134.3 51.3 12.5 25.7 29 46 A L E + L 0 35C 1 -15,-2.3 74,-2.6 -2,-0.4 6,-0.2 -0.716 26.9 172.6 -83.1 120.8 52.8 16.0 26.0 30 47 A I E - 0 0 20 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.590 67.7 -8.3-105.2 -13.8 51.0 18.3 23.6 31 48 A N E > S- L 0 34C 48 3,-1.1 3,-0.7 70,-0.1 -1,-0.3 -0.941 90.3 -76.0-165.7 174.3 52.6 21.6 24.7 32 49 A S T 3 S+ 0 0 47 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.697 128.2 25.8 -56.4 -20.3 54.9 22.8 27.6 33 50 A Q T 3 S+ 0 0 62 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.438 109.4 72.3-124.9 1.1 52.1 22.8 30.1 34 51 A W E < -LM 31 89C 11 -3,-0.7 -4,-2.2 55,-0.2 -3,-1.1 -0.960 47.2-171.5-129.3 141.5 49.5 20.2 29.0 35 52 A V E -LM 29 88C 0 53,-2.5 53,-3.0 -2,-0.4 2,-0.5 -0.954 14.0-146.6-124.2 141.1 49.3 16.4 28.8 36 53 A V E +LM 28 87C 1 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.924 33.3 146.2-108.8 133.0 46.6 14.4 27.1 37 54 A S E - M 0 86C 0 49,-2.9 49,-2.5 -2,-0.5 2,-0.3 -0.711 48.7 -69.0-144.7-165.6 45.6 11.0 28.6 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.736 32.4-128.8 -98.4 147.4 42.6 8.8 29.1 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.827 106.9 62.5 -62.3 -33.0 39.6 9.6 31.4 40 57 A H G 3 S+ 0 0 52 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.551 93.0 66.5 -73.8 -0.1 39.8 6.3 33.1 41 58 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.405 76.8 128.0 -93.8 -0.6 43.3 7.2 34.3 42 59 A Y < + 0 0 129 -3,-1.8 2,-0.3 -4,-0.1 -3,-0.0 -0.267 23.1 127.4 -61.6 142.0 41.8 10.0 36.5 43 60 A K - 0 0 56 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.894 54.4 -92.0 178.4 159.2 42.7 10.2 40.2 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.408 97.2 38.5 -81.8 161.4 44.1 12.7 42.7 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.888 74.2 170.5 69.8 41.3 47.7 13.1 43.5 46 63 A I - 0 0 9 -3,-0.3 21,-2.3 21,-0.1 2,-0.5 -0.712 18.2-166.6 -89.8 131.9 49.1 12.7 40.0 47 64 A Q E -KN 19 66C 52 -28,-2.4 -28,-2.9 -2,-0.4 2,-0.5 -0.979 15.2-141.9-115.6 125.9 52.8 13.4 39.3 48 65 A V E -KN 18 65C 0 17,-3.1 17,-3.0 -2,-0.5 2,-0.6 -0.769 12.4-160.1 -90.5 128.0 53.7 13.7 35.7 49 65AA R E -KN 17 64C 51 -32,-2.6 -32,-2.2 -2,-0.5 3,-0.3 -0.937 11.7-176.5-115.3 114.4 57.1 12.2 34.8 50 66 A L E + N 0 63C 2 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.673 60.2 30.0-105.1 160.4 58.7 13.4 31.5 51 69 A G S S+ 0 0 6 -36,-0.5 -1,-0.2 -38,-0.3 2,-0.2 0.709 85.0 152.9 66.2 23.9 61.9 12.3 29.8 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.487 23.0 150.8 -87.9 152.1 61.7 8.8 31.2 53 71 A D S S+ 0 0 16 1,-0.3 2,-0.9 4,-0.3 -1,-0.2 0.259 81.2 34.5-134.5 -76.6 63.0 5.5 29.9 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.0 3,-0.2 -1,-0.3 -0.758 72.7-164.9 -84.0 109.7 63.8 3.3 32.9 55 73 A I T 3 S+ 0 0 27 78,-2.3 -1,-0.2 -2,-0.9 79,-0.1 0.526 84.1 53.8 -75.0 -3.8 60.9 4.4 35.3 56 74 A N T 3 S+ 0 0 115 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.432 106.0 55.4-107.4 -3.2 62.7 2.7 38.3 57 75 A V S < S- 0 0 72 -3,-1.0 2,-1.0 76,-0.2 -4,-0.3 -0.996 77.2-130.1-134.0 133.9 66.0 4.5 38.0 58 76 A V + 0 0 117 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.735 38.7 162.8 -81.2 106.7 66.9 8.2 37.8 59 77 A E - 0 0 107 -2,-1.0 -1,-0.2 1,-0.3 2,-0.1 0.559 53.2 -92.8-101.9 -13.4 69.1 8.2 34.7 60 78 A G S S+ 0 0 33 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.188 101.1 66.5 111.6 153.5 69.0 11.9 33.9 61 79 A N S S+ 0 0 72 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.261 71.3 132.8 83.5 -10.2 66.7 13.9 31.6 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.439 37.4-167.9 -74.3 147.8 63.7 13.2 33.8 63 81 A Q E -N 50 0C 36 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.6 -0.984 4.9-159.9-136.0 120.8 61.5 16.0 34.9 64 82 A F E +N 49 0C 85 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.925 18.0 172.1-104.9 119.5 58.9 15.4 37.6 65 83 A I E -N 48 0C 12 -17,-3.0 -17,-3.1 -2,-0.6 2,-0.1 -0.992 28.6-126.4-134.1 128.7 56.0 17.9 37.6 66 84 A S E -N 47 0C 60 -2,-0.4 25,-2.8 -19,-0.2 2,-0.4 -0.376 28.2-114.5 -69.5 147.3 52.9 17.8 39.7 67 85 A A E -O 90 0C 26 -21,-2.3 23,-0.2 23,-0.2 -21,-0.1 -0.700 22.4-166.0 -81.8 131.1 49.5 18.0 38.0 68 86 A S E S- 0 0 61 21,-3.0 2,-0.3 -2,-0.4 22,-0.2 0.791 72.8 -4.0 -86.9 -31.6 47.7 21.3 38.9 69 87 A K E -O 89 0C 79 20,-1.2 20,-2.7 2,-0.0 2,-0.4 -0.973 58.3-149.7-160.5 146.7 44.4 20.1 37.5 70 88 A S E -O 88 0C 34 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.987 11.7-160.0-121.8 129.5 42.9 17.2 35.6 71 89 A I E -O 87 0C 37 16,-3.7 16,-2.5 -2,-0.4 2,-0.3 -0.886 3.4-164.5-117.7 101.9 40.0 17.7 33.3 72 90 A V E -O 86 0C 44 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.617 40.8 -93.7 -80.4 138.5 38.0 14.6 32.4 73 91 A H > - 0 0 25 12,-2.1 3,-2.1 -2,-0.3 -1,-0.1 -0.306 32.6-129.4 -53.3 129.7 35.7 15.0 29.4 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.746 106.8 47.8 -54.1 -26.7 32.3 16.1 30.7 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.210 77.5 137.3-102.6 15.1 30.6 13.3 28.7 76 94 A Y < - 0 0 58 -3,-2.1 2,-0.6 9,-0.1 7,-0.2 -0.412 39.5-156.9 -62.1 132.3 32.9 10.5 29.6 77 95 A N > - 0 0 66 5,-1.8 4,-2.6 -2,-0.1 5,-0.4 -0.960 8.4-160.2-116.5 114.1 30.9 7.4 30.4 78 96 A S T 4 S+ 0 0 84 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.628 90.2 52.3 -68.9 -13.3 32.7 4.9 32.6 79 97 A N T 4 S+ 0 0 148 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.869 124.1 23.0 -88.9 -40.9 30.5 2.0 31.5 80 98 A T T 4 S- 0 0 71 2,-0.1 -2,-0.2 -3,-0.1 77,-0.1 0.609 94.0-134.6 -98.7 -16.8 30.9 2.4 27.7 81 99 A L >< + 0 0 36 -4,-2.6 3,-0.8 1,-0.2 2,-0.2 0.678 48.1 157.6 67.6 19.1 34.2 4.2 27.8 82 100 A N T 3 + 0 0 34 -5,-0.4 -5,-1.8 1,-0.3 -1,-0.2 -0.543 65.0 18.8 -73.6 141.4 32.9 6.7 25.2 83 101 A N T 3 S+ 0 0 19 1,-0.2 2,-1.9 -7,-0.2 -10,-0.3 0.893 78.9 175.1 64.4 42.3 34.8 10.0 25.3 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.550 33.1 114.7 -82.3 79.7 37.7 8.4 27.2 85 103 A I - 0 0 0 -2,-1.9 -12,-2.1 -47,-0.3 2,-0.3 -0.994 38.0-178.0-149.6 144.0 40.0 11.5 27.2 86 104 A M E -MO 37 72C 0 -49,-2.5 -49,-2.9 -2,-0.3 2,-0.4 -0.997 16.4-143.0-145.5 143.6 41.4 13.7 29.9 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-3.7 -2,-0.3 2,-0.5 -0.902 13.0-161.4-109.1 137.4 43.6 16.8 29.9 88 106 A I E -MO 35 70C 0 -53,-3.0 -53,-2.5 -2,-0.4 2,-0.5 -0.977 5.4-152.5-121.6 125.1 46.2 17.4 32.6 89 107 A K E -MO 34 69C 43 -20,-2.7 -21,-3.0 -2,-0.5 -20,-1.2 -0.828 19.4-130.4 -96.3 131.5 47.6 20.9 33.3 90 108 A L E - O 0 67C 0 -57,-2.9 -23,-0.2 -2,-0.5 -24,-0.1 -0.556 11.1-128.8 -81.3 144.6 51.2 20.9 34.7 91 109 A K S S+ 0 0 158 -25,-2.8 2,-0.3 -2,-0.2 -1,-0.1 0.855 95.8 12.4 -59.0 -36.1 51.9 23.0 37.8 92 110 A S S S- 0 0 64 -26,-0.3 -1,-0.1 -60,-0.1 -24,-0.0 -0.967 97.0 -88.4-139.7 154.2 54.8 24.6 36.0 93 111 A A - 0 0 53 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.342 42.9-121.1 -64.3 140.1 55.9 24.5 32.3 94 112 A A - 0 0 7 -62,-3.2 2,-0.8 -63,-0.1 -1,-0.1 -0.491 24.3-113.5 -78.8 152.7 58.2 21.6 31.3 95 113 A S - 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