==== 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 1G3B . 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) . 9188.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 61.2 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 31.2 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 . 17 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.9 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 . 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 1 6 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 0.000 360.0 360.0 360.0 126.5 52.9 -3.6 25.3 2 17 A V B +A 171 0A 12 169,-3.4 169,-1.9 1,-0.2 123,-0.1 -0.884 360.0 3.9-105.0 130.9 52.8 -7.2 24.2 3 18 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.731 102.9 121.2 72.1 22.9 55.0 -8.4 21.4 4 19 A G - 0 0 36 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.089 55.2-114.7-100.2-158.7 56.7 -5.1 21.0 5 20 A Y E -B 137 0B 107 132,-2.5 132,-3.5 -3,-0.1 2,-0.5 -0.925 34.4 -85.4-139.0 162.9 60.3 -3.9 21.2 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.582 36.1-151.4 -71.0 119.7 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 0.900 36.3-114.1 -58.1 -47.0 62.1 1.8 22.0 8 23 A G > - 0 0 25 127,-0.5 3,-1.8 -3,-0.1 4,-0.3 -0.022 47.5 -53.6 114.3 139.8 65.4 3.1 23.0 9 24 A A T 3 S- 0 0 60 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.186 118.7 -13.5 -50.6 123.0 66.1 5.8 25.6 10 25 A N T 3 S+ 0 0 29 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.716 90.3 128.3 56.2 30.4 64.2 9.0 24.8 11 26 A T S < S+ 0 0 82 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.541 75.1 49.8 -87.8 -7.6 63.2 8.1 21.3 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.8 87,-0.1 -1,-0.3 -0.668 72.5 174.1-129.2 71.9 59.6 8.9 22.1 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-0.8 0, 0.0 38,-0.3 0.633 72.9 56.4 -54.9 -23.3 60.0 12.4 23.7 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.516 81.1 109.6 -90.8 -6.2 56.3 13.1 24.1 15 30 A Q E < -J 28 0C 6 -3,-1.8 36,-0.5 13,-0.2 37,-0.4 -0.526 47.6-174.5 -74.1 131.7 55.6 10.0 26.2 16 31 A V E -JK 27 50C 1 11,-2.3 11,-1.1 -2,-0.3 2,-0.5 -0.889 19.1-139.3-125.2 157.6 54.8 10.6 29.8 17 32 A S E -JK 26 49C 0 32,-2.2 32,-2.6 -2,-0.3 2,-0.6 -0.971 13.0-143.1-116.2 127.9 54.3 8.4 32.8 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.3 -2,-0.5 7,-1.0 -0.827 28.2-168.5 -90.6 126.2 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 -0.950 33.7 164.9-126.3 137.0 52.8 8.4 38.8 20 37 A S S S- 0 0 34 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.304 96.4 -47.5-138.2 47.5 51.2 8.0 42.2 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.356 139.2 30.0 98.8 -2.4 53.9 6.2 44.0 22 39 A Y S S- 0 0 128 -4,-0.0 -2,-2.1 0, 0.0 2,-0.4 -0.924 101.4 -82.7-174.3 158.5 54.0 3.8 41.0 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.614 50.8 157.3 -74.7 126.8 53.4 4.0 37.3 24 41 A F E + 0 0 30 -6,-2.3 2,-0.3 -2,-0.4 151,-0.2 0.571 58.7 5.6-125.9 -16.8 49.7 3.6 36.6 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.4 -0.987 61.0-124.8-162.1 161.0 49.0 5.2 33.1 26 43 A G E +J 17 0C 2 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.434 26.7 177.7-101.0-180.0 50.7 6.8 30.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.3 -2,-0.2 2,-0.4 -0.967 23.5-117.6-170.0 172.2 50.1 10.1 28.6 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.990 18.7-131.5-129.9 135.3 51.2 12.5 25.8 29 46 A L E + L 0 35C 1 -15,-2.2 74,-2.4 -2,-0.4 6,-0.2 -0.734 26.5 173.0 -83.9 120.0 52.7 15.9 26.1 30 47 A I E - 0 0 19 4,-2.3 2,-0.3 -2,-0.6 5,-0.2 0.589 67.5 -10.9-104.4 -13.5 50.9 18.3 23.7 31 48 A N E > S- L 0 34C 49 3,-1.1 3,-0.6 70,-0.1 -1,-0.3 -0.936 90.0 -74.4-166.9 177.1 52.6 21.6 24.8 32 49 A S T 3 S+ 0 0 44 -2,-0.3 62,-3.2 1,-0.2 60,-0.1 0.696 128.4 26.1 -59.0 -20.1 54.8 22.8 27.6 33 50 A Q T 3 S+ 0 0 69 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.459 109.7 72.2-123.6 -1.3 52.0 22.8 30.2 34 51 A W E < -LM 31 89C 9 -3,-0.6 -4,-2.3 55,-0.2 -3,-1.1 -0.955 46.4-173.7-128.3 141.4 49.4 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 -0.952 14.3-147.5-124.5 141.0 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 -0.920 32.0 146.1-110.3 135.9 46.5 14.3 27.2 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.5 -2,-0.4 2,-0.3 -0.731 49.8 -64.3-146.3-165.9 45.6 10.9 28.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.3 47,-0.3 -0.704 33.3-131.6 -93.7 145.7 42.5 8.7 29.2 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.828 106.7 62.9 -63.3 -31.7 39.6 9.7 31.4 40 57 A H G 3 S+ 0 0 54 1,-0.3 -1,-0.3 41,-0.1 44,-0.0 0.581 92.6 66.6 -72.4 -4.0 39.7 6.3 33.1 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.0 -2,-0.2 0.421 75.3 128.4 -92.0 -0.9 43.2 7.2 34.4 42 59 A Y < + 0 0 127 -3,-1.7 2,-0.3 -4,-0.1 -3,-0.0 -0.272 22.3 133.4 -61.1 140.7 41.8 10.0 36.6 43 60 A K - 0 0 58 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.917 52.4 -97.8-175.2 158.5 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 -0.452 96.9 40.2 -84.7 163.0 44.0 12.7 42.7 45 62 A G S S+ 0 0 67 1,-0.2 2,-0.4 22,-0.1 -1,-0.2 0.889 74.8 171.3 69.3 41.9 47.7 13.2 43.6 46 63 A I - 0 0 9 -3,-0.3 21,-2.2 21,-0.1 2,-0.5 -0.705 18.4-166.3 -89.3 131.1 49.1 12.7 40.1 47 64 A Q E -KN 19 66C 52 -28,-2.4 -28,-2.7 -2,-0.4 2,-0.5 -0.975 15.4-142.0-114.7 125.0 52.7 13.4 39.4 48 65 A V E -KN 18 65C 0 17,-3.2 17,-2.9 -2,-0.5 2,-0.6 -0.762 12.3-159.9 -89.7 127.5 53.7 13.7 35.7 49 65AA R E -KN 17 64C 50 -32,-2.6 -32,-2.2 -2,-0.5 3,-0.3 -0.930 12.2-177.3-114.3 113.4 57.0 12.2 34.8 50 66 A L E +KN 16 63C 2 13,-2.9 13,-2.0 -2,-0.6 -34,-0.1 -0.675 59.9 30.6-104.8 159.1 58.6 13.3 31.6 51 69 A G S S+ 0 0 7 -36,-0.5 -1,-0.2 -38,-0.3 2,-0.2 0.717 84.8 152.9 67.8 24.3 61.9 12.3 29.9 52 70 A E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.493 23.1 150.0 -89.2 152.2 61.7 8.8 31.3 53 71 A D S S+ 0 0 16 1,-0.3 2,-0.9 4,-0.3 -1,-0.2 0.231 81.2 35.1-134.7 -78.6 63.0 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 -0.725 72.6-165.1 -81.9 109.4 63.7 3.3 33.0 55 73 A I T 3 S+ 0 0 28 78,-2.4 -1,-0.2 -2,-0.9 79,-0.1 0.532 83.6 54.2 -74.9 -4.6 60.9 4.3 35.3 56 74 A N T 3 S+ 0 0 116 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.454 106.4 54.1-106.0 -4.1 62.6 2.7 38.4 57 75 A V S < S- 0 0 76 -3,-1.0 2,-1.0 76,-0.2 -4,-0.3 -0.996 77.2-129.1-134.4 135.1 65.9 4.4 38.0 58 76 A V + 0 0 115 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.738 38.8 162.9 -81.7 107.2 66.8 8.1 37.9 59 77 A E - 0 0 105 -2,-1.0 -1,-0.2 1,-0.3 2,-0.1 0.582 53.7 -92.2-101.4 -15.3 69.0 8.1 34.8 60 78 A G S S+ 0 0 33 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.189 101.3 66.7 112.9 152.7 69.0 11.8 34.0 61 79 A N S S+ 0 0 74 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.266 70.9 132.9 85.3 -9.3 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 37.2-168.0 -74.3 149.6 63.7 13.2 33.9 63 81 A Q E -N 50 0C 38 -13,-2.0 -13,-2.9 -2,-0.1 2,-0.6 -0.977 4.8-160.3-137.7 119.2 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 -0.922 18.1 171.6-104.4 120.6 58.9 15.4 37.7 65 83 A I E -N 48 0C 13 -17,-2.9 -17,-3.2 -2,-0.6 2,-0.1 -0.995 28.4-125.9-135.0 130.5 56.0 17.9 37.7 66 84 A S E -N 47 0C 48 -2,-0.4 25,-2.8 -19,-0.2 2,-0.4 -0.386 27.8-113.5 -71.7 148.9 52.8 17.8 39.7 67 85 A A E -O 90 0C 26 -21,-2.2 23,-0.2 23,-0.2 3,-0.1 -0.702 22.3-166.4 -82.1 129.7 49.4 18.0 38.0 68 86 A S E S- 0 0 58 21,-2.9 2,-0.3 -2,-0.4 22,-0.2 0.784 73.1 -7.8 -86.0 -30.9 47.7 21.3 38.9 69 87 A K E -O 89 0C 82 20,-1.2 20,-2.7 2,-0.0 2,-0.5 -0.954 58.3-147.0-164.1 145.6 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 -0.973 11.4-158.8-119.2 131.2 42.9 17.2 35.6 71 89 A I E -O 87 0C 35 16,-3.8 16,-2.6 -2,-0.5 2,-0.3 -0.887 4.6-165.0-116.5 101.3 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 -0.628 41.0 -93.7 -80.7 138.9 38.0 14.6 32.4 73 91 A H > - 0 0 25 12,-2.1 3,-2.0 -2,-0.3 -1,-0.1 -0.312 32.2-129.2 -54.7 131.2 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 0.745 106.8 47.1 -54.6 -27.9 32.2 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 0.214 78.1 138.0-102.2 14.7 30.5 13.4 28.7 76 94 A Y < - 0 0 56 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.393 38.9-157.6 -60.9 132.9 32.9 10.5 29.7 77 95 A N B >> -P 82 0D 60 5,-1.9 4,-2.8 1,-0.1 5,-0.6 -0.961 8.4-162.0-117.7 112.0 30.9 7.4 30.4 78 96 A S T 45S+ 0 0 84 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.628 89.1 55.6 -69.4 -12.9 32.7 4.9 32.6 79 97 A N T 45S+ 0 0 146 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.864 124.6 20.0 -85.3 -39.5 30.4 2.0 31.6 80 98 A T T 45S- 0 0 68 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.608 94.1-131.9-103.6 -17.8 31.0 2.3 27.8 81 99 A L T ><5 + 0 0 35 -4,-2.8 3,-0.9 1,-0.3 2,-0.2 0.715 49.2 158.9 69.0 22.1 34.3 4.3 27.9 82 100 A N B 3 < +P 77 0D 36 -5,-0.6 -5,-1.9 1,-0.3 -1,-0.3 -0.590 66.3 18.0 -75.4 140.5 32.8 6.7 25.3 83 101 A N T 3 S+ 0 0 19 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.889 79.9 175.6 64.4 42.0 34.7 10.0 25.4 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.517 33.0 115.5 -80.7 76.7 37.7 8.4 27.2 85 103 A I - 0 0 0 -2,-2.1 -12,-2.1 -47,-0.3 2,-0.3 -0.998 37.7-178.2-147.3 143.2 39.9 11.5 27.2 86 104 A M E -MO 37 72C 0 -49,-2.5 -49,-2.8 -2,-0.3 2,-0.4 -0.998 16.0-144.2-143.9 143.5 41.3 13.7 29.9 87 105 A L E -MO 36 71C 0 -16,-2.6 -16,-3.8 -2,-0.3 2,-0.5 -0.903 12.4-162.4-109.3 138.5 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 -0.984 5.9-152.4-123.0 126.4 46.1 17.4 32.6 89 107 A K E -MO 34 69C 34 -20,-2.7 -21,-2.9 -2,-0.5 -20,-1.2 -0.841 20.1-128.7 -98.0 131.4 47.6 20.9 33.3 90 108 A L E - O 0 67C 1 -57,-3.1 -23,-0.2 -2,-0.5 -24,-0.1 -0.562 8.5-131.8 -81.1 143.7 51.1 20.9 34.7 91 109 A K S S+ 0 0 124 -25,-2.8 2,-0.3 -2,-0.2 -1,-0.1 0.858 96.8 17.4 -58.9 -37.6 51.8 23.0 37.9 92 110 A S S S- 0 0 63 -26,-0.3 -1,-0.1 -60,-0.1 2,-0.1 -0.962 95.9 -97.0-134.7 150.5 54.9 24.4 36.1 93 111 A A - 0 0 51 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.418 42.4-118.5 -68.2 141.0 55.8 24.4 32.4 94 112 A A - 0 0 8 -62,-3.2 2,-0.8 -63,-0.1 -1,-0.1 -0.423 23.2-113.0 -77.1 155.7 58.1 21.6 31.3 95 113 A S - 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