==== 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 1G3E . 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) . 9296.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 59.8 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 30.8 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 . 16 7.1 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 . 14 6.2 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 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,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 125.5 52.9 -3.6 25.4 2 17 A V B +A 171 0A 12 169,-3.2 169,-1.8 1,-0.2 123,-0.1 -0.889 360.0 6.3-106.0 133.1 52.7 -7.3 24.3 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.721 102.7 121.3 72.6 21.5 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 -0.116 55.1-115.9-100.2-160.6 56.7 -5.1 21.1 5 20 A Y E -B 137 0B 111 132,-2.4 132,-3.5 -3,-0.1 2,-0.5 -0.928 34.5 -85.6-138.4 162.0 60.3 -4.0 21.3 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.560 36.6-151.2 -69.4 119.2 62.5 -1.8 23.5 7 22 A a - 0 0 18 128,-1.8 -1,-0.2 -2,-0.5 129,-0.1 0.909 35.6-113.2 -58.5 -48.1 62.1 1.8 22.1 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 -3,-0.1 4,-0.3 0.044 47.7 -55.7 114.3 134.3 65.5 3.1 23.1 9 24 A A T 3 S- 0 0 60 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.122 118.5 -12.3 -46.6 121.8 66.1 5.8 25.6 10 25 A N T 3 S+ 0 0 38 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.717 89.9 128.0 57.7 31.0 64.2 9.0 24.8 11 26 A T S < S+ 0 0 82 -3,-1.9 -2,-0.1 1,-0.3 -1,-0.1 0.554 75.7 49.6 -88.1 -9.1 63.2 8.0 21.3 12 27 A V S > S+ 0 0 9 -4,-0.3 3,-1.7 87,-0.1 -1,-0.3 -0.678 72.3 174.0-128.2 72.3 59.6 8.8 22.2 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.0 0, 0.0 38,-0.3 0.620 72.9 56.5 -56.3 -20.3 60.0 12.3 23.7 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.529 80.9 109.1 -92.6 -7.6 56.3 13.0 24.1 15 30 A Q E < -J 28 0C 7 -3,-1.7 36,-0.5 13,-0.2 37,-0.4 -0.512 48.2-173.0 -73.3 131.8 55.6 10.0 26.2 16 31 A V E -J 27 0C 0 11,-2.4 11,-1.1 -2,-0.3 2,-0.5 -0.876 18.5-139.2-123.9 158.9 54.8 10.6 29.9 17 32 A S E -JK 26 49C 0 32,-2.1 32,-2.6 -2,-0.3 2,-0.6 -0.974 13.1-143.5-116.9 127.6 54.3 8.4 32.9 18 33 A L E -JK 25 48C 0 7,-3.2 6,-2.3 -2,-0.5 7,-1.0 -0.836 28.0-168.5 -91.3 126.6 51.5 9.2 35.3 19 34 A N E +JK 23 47C 16 28,-2.7 28,-2.4 -2,-0.6 4,-0.2 -0.951 33.9 165.1-126.9 136.8 52.8 8.4 38.8 20 37 A S S S- 0 0 34 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.315 96.2 -48.5-138.0 48.6 51.2 8.1 42.3 21 38 A G S S+ 0 0 73 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.351 139.4 31.8 97.1 -3.1 54.0 6.2 44.1 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-2.2 0, 0.0 2,-0.4 -0.929 101.0 -84.6-172.8 157.5 54.1 3.9 41.1 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.612 50.2 156.9 -75.1 127.8 53.4 4.0 37.4 24 41 A F E + 0 0 32 -6,-2.3 2,-0.3 -2,-0.4 151,-0.2 0.559 58.1 7.5-127.6 -15.0 49.7 3.6 36.6 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.2 151,-0.1 -1,-0.4 -0.991 60.1-125.4-162.5 160.7 49.1 5.2 33.2 26 43 A G E +J 17 0C 1 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.455 26.7 176.3-101.5 179.4 50.7 6.8 30.2 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.4 -2,-0.2 2,-0.4 -0.965 24.2-117.9-170.3 171.9 50.1 10.2 28.6 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.990 18.7-131.8-129.4 135.2 51.2 12.5 25.8 29 46 A L E + L 0 35C 0 -15,-2.2 74,-2.3 -2,-0.4 6,-0.2 -0.745 26.3 173.2 -84.4 120.6 52.7 16.0 26.1 30 47 A I E - 0 0 18 4,-2.2 2,-0.3 -2,-0.6 5,-0.2 0.552 68.2 -9.3-105.1 -11.1 51.0 18.3 23.7 31 48 A N E > S- L 0 34C 48 3,-1.1 3,-0.7 70,-0.1 -1,-0.3 -0.941 89.8 -76.2-168.8 174.0 52.6 21.6 24.8 32 49 A S T 3 S+ 0 0 42 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.676 128.1 27.0 -58.2 -18.1 54.8 22.8 27.6 33 50 A Q T 3 S+ 0 0 71 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.449 110.0 71.1-124.3 -0.9 52.0 22.8 30.2 34 51 A W E < -LM 31 89C 10 -3,-0.7 -4,-2.2 55,-0.2 -3,-1.1 -0.959 46.9-173.3-129.6 141.9 49.5 20.2 29.0 35 52 A V E -LM 29 88C 0 53,-2.6 53,-3.0 -2,-0.4 2,-0.4 -0.950 14.1-147.2-125.1 142.3 49.2 16.4 28.8 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.3 -2,-0.4 2,-0.2 -0.917 32.4 145.8-110.2 137.0 46.5 14.3 27.2 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.4 -2,-0.4 2,-0.3 -0.753 49.3 -64.0-148.1-165.7 45.6 10.9 28.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.699 32.7-131.8 -94.0 146.2 42.6 8.7 29.2 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.832 106.7 63.0 -63.6 -32.4 39.6 9.6 31.4 40 57 A H G 3 S+ 0 0 43 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.556 92.6 66.4 -72.5 -2.1 39.8 6.2 33.2 41 58 A b G < S+ 0 0 4 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.404 74.9 129.2 -94.1 0.0 43.2 7.2 34.4 42 59 A Y < + 0 0 129 -3,-1.8 2,-0.3 -4,-0.1 -3,-0.0 -0.286 22.8 132.4 -61.3 139.3 41.8 10.0 36.6 43 60 A K - 0 0 57 3,-0.0 3,-0.3 -2,-0.0 2,-0.1 -0.930 52.5 -97.1-174.3 160.5 42.8 10.1 40.2 44 61 A S S S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.465 96.9 38.8 -85.5 162.1 44.0 12.6 42.8 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.897 75.0 171.3 68.6 42.6 47.7 13.1 43.6 46 63 A I - 0 0 9 -3,-0.3 21,-2.3 21,-0.1 2,-0.5 -0.726 17.8-167.1 -90.4 130.4 49.1 12.7 40.1 47 64 A Q E -KN 19 66C 53 -28,-2.4 -28,-2.7 -2,-0.4 2,-0.5 -0.973 15.4-142.0-114.4 125.7 52.7 13.4 39.4 48 65 A V E -KN 18 65C 0 17,-3.1 17,-2.9 -2,-0.5 2,-0.6 -0.762 12.1-159.9 -90.2 128.6 53.7 13.7 35.7 49 65AA R E -KN 17 64C 50 -32,-2.6 -32,-2.1 -2,-0.5 3,-0.3 -0.936 11.8-176.3-115.2 114.0 57.1 12.2 34.9 50 66 A L E + N 0 63C 2 13,-2.9 13,-1.9 -2,-0.6 -34,-0.1 -0.667 60.4 29.6-104.2 159.6 58.7 13.3 31.6 51 69 A G S S+ 0 0 7 -36,-0.5 2,-0.2 -38,-0.3 -1,-0.2 0.730 84.2 152.7 65.6 26.1 61.9 12.3 29.9 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.541 22.8 151.7 -90.2 150.2 61.7 8.8 31.3 53 71 A D S S+ 0 0 17 1,-0.3 2,-0.9 4,-0.3 -1,-0.2 0.288 81.6 34.6-131.1 -76.4 63.1 5.5 30.0 54 72 A N S > S- 0 0 26 80,-0.2 3,-1.0 1,-0.2 -1,-0.3 -0.739 72.3-165.0 -83.7 109.6 63.7 3.3 33.0 55 73 A I T 3 S+ 0 0 28 78,-2.3 -1,-0.2 -2,-0.9 79,-0.1 0.527 84.1 54.1 -74.4 -4.5 60.9 4.3 35.4 56 74 A N T 3 S+ 0 0 116 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.466 106.4 53.7-106.3 -4.4 62.6 2.7 38.4 57 75 A V S < S- 0 0 75 -3,-1.0 2,-1.0 76,-0.2 -4,-0.3 -0.995 77.2-128.6-134.6 136.2 66.0 4.5 38.1 58 76 A V + 0 0 116 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.744 38.9 162.9 -82.3 107.2 66.8 8.2 37.9 59 77 A E - 0 0 105 -2,-1.0 -1,-0.2 1,-0.3 2,-0.1 0.543 53.5 -92.7-102.9 -11.9 69.1 8.2 34.8 60 78 A G S S+ 0 0 34 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.167 101.5 66.8 110.1 152.7 69.0 11.8 34.0 61 79 A N S S+ 0 0 70 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.260 71.3 132.5 84.7 -10.4 66.7 13.8 31.7 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.430 37.3-168.2 -74.2 149.0 63.7 13.2 33.9 63 81 A Q E -N 50 0C 36 -13,-1.9 -13,-2.9 -2,-0.1 2,-0.6 -0.977 4.8-160.6-137.1 119.5 61.4 16.0 34.9 64 82 A F E +N 49 0C 84 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.921 17.7 171.5-104.8 119.2 58.9 15.4 37.7 65 83 A I E -N 48 0C 19 -17,-2.9 -17,-3.1 -2,-0.6 2,-0.1 -0.992 28.8-126.5-133.2 129.1 56.0 17.9 37.7 66 84 A S E -N 47 0C 60 -2,-0.4 25,-2.7 -19,-0.2 2,-0.4 -0.380 28.7-113.5 -70.0 148.9 52.8 17.8 39.8 67 85 A A E -O 90 0C 26 -21,-2.3 23,-0.2 23,-0.2 3,-0.1 -0.686 22.1-165.4 -82.3 133.0 49.5 18.0 38.0 68 86 A S E S- 0 0 64 21,-3.2 2,-0.3 -2,-0.4 22,-0.2 0.816 72.7 -5.0 -87.2 -35.2 47.7 21.3 38.9 69 87 A K E -O 89 0C 88 20,-1.2 20,-2.7 2,-0.0 2,-0.5 -0.979 57.7-147.8-158.8 147.1 44.3 20.1 37.6 70 88 A S E -O 88 0C 33 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.976 11.8-160.2-119.2 128.8 42.9 17.1 35.7 71 89 A I E -O 87 0C 32 16,-3.8 16,-2.5 -2,-0.5 2,-0.3 -0.882 4.2-164.9-115.9 101.2 40.0 17.7 33.3 72 90 A V E -O 86 0C 45 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.605 40.9 -93.6 -79.8 140.5 38.0 14.6 32.5 73 91 A H > - 0 0 25 12,-2.0 3,-2.2 10,-0.3 -1,-0.1 -0.347 32.7-129.6 -56.3 129.8 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 0.750 106.7 47.3 -52.7 -29.0 32.2 16.1 30.8 75 93 A S T 3 S+ 0 0 75 8,-0.1 -2,-0.1 2,-0.1 2,-0.1 0.223 78.3 138.2-101.4 14.4 30.5 13.4 28.7 76 94 A Y < - 0 0 56 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.381 38.6-157.7 -60.7 132.1 32.9 10.5 29.7 77 95 A N B >> -P 82 0D 64 5,-1.9 4,-2.6 1,-0.1 5,-0.5 -0.955 8.1-161.5-117.2 111.9 30.9 7.4 30.4 78 96 A S T 45S+ 0 0 83 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.668 89.1 54.6 -66.9 -16.8 32.7 4.9 32.6 79 97 A N T 45S+ 0 0 144 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.860 124.3 21.1 -83.9 -38.5 30.5 2.0 31.6 80 98 A T T 45S- 0 0 71 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.581 94.3-132.9-103.9 -15.3 31.0 2.3 27.8 81 99 A L T ><5 + 0 0 23 -4,-2.6 3,-0.9 1,-0.3 2,-0.2 0.697 48.5 158.9 66.8 20.4 34.3 4.2 27.9 82 100 A N B 3 < +P 77 0D 35 -5,-0.5 -5,-1.9 1,-0.3 -1,-0.3 -0.581 66.3 17.9 -74.0 138.5 32.8 6.6 25.3 83 101 A N T 3 S+ 0 0 19 -2,-0.2 2,-2.0 -7,-0.2 -10,-0.3 0.887 79.5 175.1 66.3 42.6 34.8 10.0 25.4 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.527 32.9 115.4 -82.1 76.8 37.7 8.4 27.3 85 103 A I - 0 0 0 -2,-2.0 -12,-2.0 -47,-0.3 2,-0.3 -0.997 37.8-177.7-146.8 144.5 39.9 11.4 27.2 86 104 A M E -MO 37 72C 0 -49,-2.4 -49,-2.8 -2,-0.3 2,-0.4 -0.998 15.9-144.2-145.1 142.8 41.4 13.7 29.9 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-3.8 -2,-0.3 2,-0.5 -0.896 12.8-162.0-108.5 139.1 43.5 16.8 29.9 88 106 A I E -MO 35 70C 0 -53,-3.0 -53,-2.6 -2,-0.4 2,-0.5 -0.985 5.9-151.9-123.5 127.4 46.1 17.4 32.7 89 107 A K E -MO 34 69C 41 -20,-2.7 -21,-3.2 -2,-0.5 -20,-1.2 -0.850 18.9-130.2 -99.2 129.9 47.6 20.8 33.3 90 108 A L E - O 0 67C 1 -57,-2.9 -23,-0.2 -2,-0.5 -24,-0.1 -0.554 9.6-131.5 -80.0 143.7 51.1 20.9 34.8 91 109 A K S S+ 0 0 153 -25,-2.7 2,-0.3 -2,-0.2 -1,-0.1 0.852 96.4 17.3 -60.0 -36.0 51.8 23.0 37.9 92 110 A S S S- 0 0 74 -26,-0.3 -1,-0.1 -60,-0.1 -24,-0.0 -0.971 96.2 -95.7-136.1 149.6 54.9 24.4 36.0 93 111 A A - 0 0 51 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.359 42.5-118.4 -65.3 143.0 55.8 24.4 32.4 94 112 A A - 0 0 8 -62,-3.2 2,-0.9 -63,-0.1 -1,-0.1 -0.480 23.1-112.9 -80.3 153.9 58.1 21.6 31.3 95 113 A S - 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