==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-MAR-03 1O2X . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,K.ELROD,E.VERNER,R.L.MACKMAN,C.LUONG,W.D.SHRADER, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9232.0 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 . 69 30.9 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 . 17 7.6 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 . 14 6.3 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 0.000 360.0 360.0 360.0 132.2 52.7 -3.6 25.4 2 17 A V B +A 171 0A 10 169,-3.2 169,-2.2 1,-0.2 123,-0.1 -0.925 360.0 6.4-111.4 133.0 52.7 -7.2 24.4 3 18 A G S S+ 0 0 47 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.688 101.6 122.6 70.6 23.0 54.8 -8.3 21.4 4 19 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.170 55.1-119.8 -99.7-166.6 56.6 -4.9 21.1 5 20 A Y E -B 137 0B 92 132,-2.5 132,-3.0 -3,-0.1 2,-0.5 -0.863 35.4 -82.9-133.2 167.4 60.3 -3.9 21.3 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.607 36.6-148.5 -74.2 119.6 62.4 -1.7 23.6 7 22 A a - 0 0 17 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.876 35.4-115.6 -56.1 -44.3 62.0 1.8 22.2 8 23 A G > - 0 0 28 127,-0.5 3,-1.7 -3,-0.1 4,-0.3 0.055 49.1 -54.5 111.1 139.8 65.4 3.0 23.1 9 24 A A T 3 S- 0 0 55 1,-0.2 44,-0.1 2,-0.1 43,-0.0 -0.202 117.0 -12.5 -52.9 132.7 65.9 5.9 25.7 10 25 A N T 3 S+ 0 0 39 42,-0.3 -1,-0.2 2,-0.1 43,-0.1 0.601 90.3 126.8 49.2 27.7 64.1 9.1 25.0 11 26 A T S < S+ 0 0 80 -3,-1.7 -1,-0.1 1,-0.3 -2,-0.1 0.563 76.3 48.9 -83.6 -6.6 63.2 8.1 21.4 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.659 73.2 173.3-129.1 72.4 59.5 8.9 22.2 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.581 72.0 57.1 -65.8 -14.1 60.0 12.4 23.9 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.2 88,-0.1 2,-0.3 0.469 80.6 108.0 -95.1 -4.2 56.3 13.1 24.2 15 30 A Q E < -J 28 0C 7 -3,-1.9 36,-0.5 13,-0.2 37,-0.4 -0.557 48.5-175.0 -74.9 133.0 55.5 10.0 26.3 16 31 A V E -J 27 0C 0 11,-2.4 11,-1.2 -2,-0.3 2,-0.4 -0.872 19.0-137.6-126.4 163.1 54.8 10.7 30.0 17 32 A S E -JK 26 49C 0 32,-2.1 32,-2.9 -2,-0.3 2,-0.6 -0.967 13.1-141.6-119.5 133.8 54.2 8.4 33.0 18 33 A L E -JK 25 48C 0 7,-2.8 6,-2.5 -2,-0.4 7,-1.1 -0.885 28.4-167.2-100.6 124.1 51.4 9.2 35.5 19 34 A N E +JK 23 47C 16 28,-2.8 28,-1.9 -2,-0.6 4,-0.2 -0.963 34.4 165.7-122.9 132.9 52.7 8.4 38.9 20 37 A S S S- 0 0 34 2,-2.2 3,-0.1 -2,-0.4 26,-0.1 -0.362 96.9 -49.0-134.4 45.7 51.0 8.0 42.3 21 38 A G S S+ 0 0 73 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.433 139.5 32.5 98.2 1.2 53.9 6.2 44.1 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.2 0, 0.0 2,-0.4 -0.903 101.6 -84.7-173.7 162.1 54.0 3.8 41.1 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.671 49.9 158.8 -79.1 127.3 53.3 4.0 37.3 24 41 A F E + 0 0 32 -6,-2.5 2,-0.3 1,-0.4 151,-0.3 0.571 59.3 2.0-127.0 -17.4 49.6 3.6 36.6 25 42 A b E -J 18 0C 8 -7,-1.1 -7,-2.8 151,-0.1 -1,-0.4 -0.982 61.0-123.9-161.4 167.0 49.0 5.1 33.2 26 43 A G E +J 17 0C 2 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.479 24.9 177.1-108.0-179.3 50.6 6.9 30.3 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.4 -2,-0.2 2,-0.4 -0.959 24.5-115.6-170.6 172.8 49.9 10.2 28.6 28 45 A S E -JL 15 36C 1 8,-2.3 8,-2.5 -2,-0.3 2,-0.5 -0.984 19.4-129.5-128.6 137.4 51.2 12.5 25.9 29 46 A L E + L 0 35C 0 -15,-2.2 74,-2.1 -2,-0.4 6,-0.2 -0.736 27.8 173.2 -83.5 121.9 52.7 16.0 26.2 30 47 A I E - 0 0 20 4,-2.4 2,-0.3 -2,-0.5 5,-0.2 0.520 69.5 -8.6-109.3 -8.4 50.9 18.4 23.8 31 48 A N E > S- L 0 34C 49 3,-1.0 3,-0.5 70,-0.1 -1,-0.3 -0.908 92.1 -78.7-168.2 175.6 52.5 21.7 24.8 32 49 A S T 3 S+ 0 0 45 -2,-0.3 62,-2.8 1,-0.2 60,-0.1 0.622 127.1 30.6 -68.0 -9.9 54.8 22.6 27.8 33 50 A Q T 3 S+ 0 0 61 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.434 109.6 67.7-124.7 -0.8 51.9 22.8 30.3 34 51 A W E < -LM 31 89C 9 -3,-0.5 -4,-2.4 55,-0.2 -3,-1.0 -0.966 48.3-172.9-129.5 143.1 49.3 20.2 29.2 35 52 A V E -LM 29 88C 0 53,-2.5 53,-2.5 -2,-0.4 2,-0.4 -0.941 15.0-145.1-125.2 145.3 49.2 16.4 28.8 36 53 A V E +LM 28 87C 0 -8,-2.5 -8,-2.3 -2,-0.3 2,-0.2 -0.927 33.7 146.3-113.1 136.3 46.4 14.3 27.3 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.3 -2,-0.4 2,-0.4 -0.722 49.8 -67.2-146.9-164.3 45.5 10.9 28.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.8 47,-0.3 47,-0.3 -0.776 31.4-130.9-102.2 141.9 42.4 8.8 29.3 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-1.9 1,-0.3 -1,-0.1 0.854 105.8 61.6 -57.2 -37.2 39.5 9.7 31.6 40 57 A H G 3 S+ 0 0 73 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.509 94.6 64.4 -72.7 1.3 39.5 6.2 33.3 41 58 A b G < S+ 0 0 5 -3,-1.8 -1,-0.3 -15,-0.0 -2,-0.2 0.382 78.1 128.2 -98.0 -0.8 43.1 7.0 34.5 42 59 A Y < + 0 0 123 -3,-1.9 2,-0.3 -4,-0.2 -3,-0.0 -0.300 21.6 133.0 -62.0 139.5 41.8 9.8 36.6 43 60 A K - 0 0 55 -2,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.935 52.4 -99.7-168.9 169.5 42.7 10.0 40.3 44 61 A S S S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.624 95.9 45.8 -99.8 163.1 44.0 12.7 42.7 45 62 A G S S+ 0 0 67 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.907 73.7 166.9 75.4 43.8 47.6 13.0 43.7 46 63 A I - 0 0 10 -3,-0.3 21,-2.0 21,-0.1 2,-0.4 -0.750 20.8-168.3 -97.1 139.0 49.1 12.6 40.2 47 64 A Q E -KN 19 66C 53 -28,-1.9 -28,-2.8 -2,-0.4 2,-0.5 -0.987 17.3-141.4-120.7 129.4 52.7 13.4 39.5 48 65 A V E -KN 18 65C 0 17,-3.4 17,-2.7 -2,-0.4 2,-0.6 -0.843 12.0-157.0 -98.1 130.3 53.6 13.6 35.8 49 65AA R E -KN 17 64C 50 -32,-2.9 -32,-2.1 -2,-0.5 3,-0.3 -0.951 13.1-176.2-116.1 112.8 57.0 12.1 34.9 50 66 A L E + N 0 63C 2 13,-2.7 13,-1.8 -2,-0.6 -34,-0.1 -0.648 60.2 30.2-103.1 157.7 58.6 13.4 31.7 51 69 A G S S+ 0 0 5 -36,-0.5 2,-0.2 -38,-0.3 -1,-0.2 0.754 84.1 151.5 62.1 32.5 61.8 12.3 30.0 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.591 23.9 152.3 -95.0 153.0 61.7 8.8 31.3 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.2 -1,-0.2 0.255 83.2 33.0-136.8 -79.8 63.0 5.6 29.9 54 72 A N S > S- 0 0 21 80,-0.2 3,-0.9 1,-0.1 -1,-0.4 -0.728 73.0-163.7 -81.5 112.0 63.6 3.3 33.0 55 73 A I T 3 S+ 0 0 27 78,-2.5 -1,-0.1 -2,-0.8 79,-0.1 0.538 85.8 53.0 -75.7 -3.3 60.8 4.4 35.4 56 74 A N T 3 S+ 0 0 118 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.485 106.0 56.3-106.3 -8.0 62.5 2.8 38.4 57 75 A V S < S- 0 0 72 -3,-0.9 2,-1.0 76,-0.2 -4,-0.2 -0.991 76.1-134.2-125.1 133.1 66.0 4.5 38.0 58 76 A V + 0 0 116 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.767 37.4 164.7 -85.5 109.8 66.7 8.3 37.9 59 77 A E - 0 0 106 -2,-1.0 -1,-0.2 1,-0.3 2,-0.1 0.506 54.8 -89.8-103.1 -10.3 69.0 8.2 34.8 60 78 A G S S+ 0 0 35 -3,-0.1 -1,-0.3 -9,-0.0 3,-0.1 -0.188 103.2 68.7 110.8 156.1 68.9 11.9 34.0 61 79 A N + 0 0 70 1,-0.3 2,-0.1 -2,-0.1 -9,-0.1 0.158 69.3 132.9 86.6 -11.5 66.5 13.9 31.7 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.412 35.6-172.2 -72.9 146.0 63.6 13.3 34.1 63 81 A Q E -N 50 0C 36 -13,-1.8 -13,-2.7 -3,-0.1 2,-0.6 -0.985 6.7-162.4-135.7 120.4 61.3 16.2 35.1 64 82 A F E +N 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.947 17.4 171.2-109.9 120.4 58.7 15.4 37.8 65 83 A I E -N 48 0C 21 -17,-2.7 -17,-3.4 -2,-0.6 2,-0.1 -0.995 29.8-124.1-135.3 136.8 55.9 17.9 37.9 66 84 A S E -N 47 0C 46 -2,-0.4 25,-2.5 -19,-0.2 2,-0.3 -0.405 29.3-113.8 -75.3 151.2 52.7 17.8 39.9 67 85 A A E -O 90 0C 21 -21,-2.0 23,-0.3 23,-0.2 3,-0.1 -0.681 19.9-162.9 -84.1 141.0 49.4 18.1 38.1 68 86 A S E S- 0 0 80 21,-3.3 2,-0.3 1,-0.4 -1,-0.2 0.861 74.4 -7.1 -91.0 -46.1 47.6 21.3 39.0 69 87 A K E -O 89 0C 84 20,-1.1 20,-2.8 2,-0.0 2,-0.4 -0.990 56.3-148.7-149.3 155.3 44.2 20.1 37.6 70 88 A S E -O 88 0C 32 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.978 13.0-159.9-122.3 134.2 42.8 17.1 35.7 71 89 A I E -O 87 0C 33 16,-3.3 16,-2.3 -2,-0.4 2,-0.3 -0.940 4.4-161.4-121.7 107.1 39.8 17.7 33.4 72 90 A V E -O 86 0C 47 -2,-0.6 14,-0.2 14,-0.2 12,-0.1 -0.692 39.8 -93.6 -85.1 139.2 37.9 14.6 32.5 73 91 A H > - 0 0 24 12,-2.3 3,-1.9 -2,-0.3 -1,-0.1 -0.269 33.6-129.0 -52.8 132.9 35.6 15.0 29.5 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.778 106.8 47.3 -57.3 -28.6 32.1 16.1 30.8 75 93 A S T 3 S+ 0 0 76 2,-0.1 2,-0.1 8,-0.1 -2,-0.1 0.146 78.1 138.8-100.0 15.8 30.4 13.3 28.7 76 94 A Y < - 0 0 56 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.455 38.6-158.0 -63.7 135.0 32.8 10.5 29.7 77 95 A N B >> -P 82 0D 65 5,-1.9 4,-2.7 -2,-0.1 5,-0.6 -0.962 7.4-162.5-117.1 107.4 30.8 7.3 30.4 78 96 A S T 45S+ 0 0 85 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.609 88.7 56.0 -69.2 -8.5 32.7 4.9 32.6 79 97 A N T 45S+ 0 0 148 3,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.858 124.2 19.9 -90.7 -37.6 30.5 2.0 31.6 80 98 A T T 45S- 0 0 69 -3,-0.2 -2,-0.2 2,-0.1 77,-0.1 0.602 94.5-132.6-103.2 -14.5 31.1 2.3 27.8 81 99 A L T ><5 + 0 0 29 -4,-2.7 3,-0.8 1,-0.3 2,-0.2 0.698 48.1 160.3 67.1 25.3 34.3 4.3 27.9 82 100 A N B 3 < +P 77 0D 37 -5,-0.6 -5,-1.9 1,-0.3 -1,-0.3 -0.607 67.2 17.7 -75.4 139.3 32.8 6.6 25.3 83 101 A N T 3 S+ 0 0 18 -2,-0.2 2,-2.2 -7,-0.2 -10,-0.3 0.904 80.1 176.5 63.5 47.2 34.8 10.0 25.4 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.469 34.0 114.7 -82.8 73.0 37.7 8.4 27.3 85 103 A I + 0 0 0 -2,-2.2 -12,-2.3 -47,-0.3 2,-0.3 -0.995 37.2 179.2-143.9 147.8 39.9 11.4 27.3 86 104 A M E -MO 37 72C 0 -49,-2.3 -49,-2.8 -2,-0.3 2,-0.4 -0.990 17.3-144.2-146.8 146.8 41.3 13.8 30.0 87 105 A L E -MO 36 71C 0 -16,-2.3 -16,-3.3 -2,-0.3 2,-0.4 -0.888 13.5-161.5-112.8 143.7 43.5 16.8 30.0 88 106 A I E -MO 35 70C 0 -53,-2.5 -53,-2.5 -2,-0.4 2,-0.4 -0.997 5.9-151.5-128.0 130.9 46.0 17.4 32.8 89 107 A K E -MO 34 69C 51 -20,-2.8 -21,-3.3 -2,-0.4 -20,-1.1 -0.857 19.1-129.7-103.3 136.2 47.5 20.9 33.4 90 108 A L E - 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