==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-JUL-01 1JIR . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR G.WU,G.ZHU,Q.HUANG,M.QIAN,Y.TANG . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9391.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 60.1 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 . 18 8.1 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 6.3 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 2 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 118.1 12.0 -5.1 76.9 2 17 A V B +A 171 0A 7 169,-3.2 169,-1.8 1,-0.2 123,-0.1 -0.896 360.0 6.6-104.5 130.5 8.4 -4.9 75.9 3 18 A G S S+ 0 0 36 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.712 104.3 120.6 74.7 21.3 7.1 -7.0 73.0 4 19 A G - 0 0 30 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.123 54.7-118.7-100.6-160.7 10.4 -8.9 72.7 5 20 A Y E -B 137 0B 105 132,-2.0 132,-3.3 -3,-0.1 2,-0.5 -0.922 34.3 -83.8-140.3 164.0 11.5 -12.5 72.9 6 21 A T E -B 136 0B 77 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.592 33.8-152.8 -72.9 118.5 13.8 -14.7 75.0 7 22 A a - 0 0 18 128,-1.6 -1,-0.2 -2,-0.5 129,-0.1 0.862 36.9-117.2 -58.6 -42.9 17.3 -14.3 73.6 8 23 A G > - 0 0 26 127,-0.5 3,-1.8 4,-0.0 4,-0.3 0.029 47.7 -49.4 107.4 141.6 18.5 -17.7 74.7 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.186 119.5 -14.2 -51.6 119.0 21.4 -18.4 77.2 10 25 A N T 3 S+ 0 0 30 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.687 90.1 128.6 60.9 27.0 24.6 -16.5 76.4 11 26 A T S < S+ 0 0 85 -3,-1.8 -2,-0.1 1,-0.3 -1,-0.1 0.579 75.9 48.5 -83.6 -10.8 23.5 -15.5 72.9 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-1.9 87,-0.1 -1,-0.3 -0.680 72.5 173.5-127.3 73.1 24.4 -11.9 73.7 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.590 73.5 57.9 -58.6 -18.9 27.9 -12.4 75.3 14 29 A Y T 3 S+ 0 0 19 86,-0.2 15,-2.1 88,-0.1 2,-0.3 0.515 81.5 109.2 -90.9 -6.7 28.6 -8.6 75.6 15 30 A Q E < -J 28 0C 6 -3,-1.9 36,-0.5 13,-0.2 37,-0.4 -0.532 47.8-174.9 -74.8 130.8 25.5 -8.0 77.7 16 31 A V E -J 27 0C 1 11,-2.1 11,-1.1 -2,-0.3 2,-0.4 -0.880 19.6-139.0-125.3 158.8 26.1 -7.1 81.4 17 32 A S E -JK 26 49C 2 32,-2.0 32,-2.9 -2,-0.3 2,-0.6 -0.949 13.1-143.2-115.2 130.9 24.0 -6.5 84.4 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.4 -2,-0.4 7,-1.0 -0.899 28.9-167.7 -95.5 122.3 24.8 -3.8 86.9 19 34 A N E +JK 23 47C 17 28,-2.7 28,-2.4 -2,-0.6 4,-0.2 -0.930 35.5 163.8-122.7 139.9 24.0 -5.1 90.4 20 37 A S S S- 0 0 38 2,-1.9 3,-0.1 -2,-0.4 26,-0.1 -0.349 96.9 -50.1-140.9 49.3 23.7 -3.5 93.9 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.449 138.5 35.5 91.6 2.0 21.8 -6.3 95.6 22 39 A Y S S- 0 0 130 -4,-0.0 -2,-1.9 0, 0.0 2,-0.4 -0.921 100.1 -86.4-174.3 155.1 19.4 -6.3 92.6 23 40 A H E +J 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.609 49.8 156.7 -74.3 126.2 19.6 -5.7 88.9 24 41 A F E + 0 0 29 -6,-2.4 2,-0.3 -2,-0.4 151,-0.3 0.627 57.9 7.0-124.2 -19.3 19.2 -2.0 88.1 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.994 60.2-124.8-160.5 157.6 20.8 -1.3 84.7 26 43 A G E +J 17 0C 1 151,-3.0 12,-0.4 -2,-0.3 2,-0.3 -0.440 28.2 178.7 -96.4 178.5 22.3 -3.0 81.6 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.1 -2,-0.1 2,-0.4 -0.972 23.6-117.4-167.6 172.5 25.7 -2.4 80.1 28 45 A S E -JL 15 36C 1 8,-2.5 8,-2.7 -2,-0.3 2,-0.6 -0.988 17.8-134.8-129.9 130.9 28.1 -3.5 77.3 29 46 A L E + L 0 35C 0 -15,-2.1 74,-2.4 -2,-0.4 6,-0.2 -0.731 25.0 174.0 -83.0 117.5 31.5 -5.0 77.7 30 47 A I E - 0 0 17 4,-2.2 2,-0.3 -2,-0.6 75,-0.2 0.586 67.3 -12.1 -98.7 -17.8 33.9 -3.2 75.3 31 48 A N E > S- L 0 34C 52 3,-1.2 3,-0.6 70,-0.1 -1,-0.2 -0.938 89.4 -72.5-164.5-179.7 37.1 -5.0 76.4 32 49 A S T 3 S+ 0 0 42 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.760 128.9 25.7 -57.3 -25.9 38.4 -7.2 79.2 33 50 A Q T 3 S+ 0 0 71 60,-0.2 57,-2.6 1,-0.1 2,-0.4 0.364 110.2 71.4-120.9 4.0 38.3 -4.4 81.7 34 51 A W E < -LM 31 89C 10 -3,-0.6 -4,-2.2 55,-0.2 -3,-1.2 -0.977 46.0-172.7-134.7 140.8 35.7 -1.9 80.6 35 52 A V E -LM 29 88C 0 53,-2.6 53,-3.1 -2,-0.4 2,-0.5 -0.927 14.4-147.6-122.5 144.7 32.0 -1.6 80.4 36 53 A V E +LM 28 87C 1 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.951 32.7 146.7-114.1 133.3 29.9 1.2 78.8 37 54 A S E - M 0 86C 0 49,-2.8 49,-2.8 -2,-0.5 2,-0.3 -0.737 49.7 -63.5-145.5-167.8 26.6 2.1 80.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.714 33.1-134.3 -91.5 140.9 24.3 5.1 80.8 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-1.9 1,-0.3 -1,-0.1 0.862 105.6 61.7 -60.1 -35.6 25.4 8.0 83.0 40 57 A H G 3 S+ 0 0 65 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.533 93.5 65.6 -70.5 -4.7 22.0 8.1 84.7 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.0 -2,-0.2 0.507 78.3 127.6 -89.4 -9.9 22.7 4.5 86.0 42 59 A Y < + 0 0 127 -3,-1.9 2,-0.2 -4,-0.2 -3,-0.0 -0.072 22.0 136.7 -52.3 148.2 25.5 5.8 88.1 43 60 A K - 0 0 61 3,-0.0 2,-0.1 0, 0.0 3,-0.1 -0.861 53.0 -94.4 176.9 152.5 25.8 5.0 91.8 44 61 A S S S+ 0 0 102 -2,-0.2 25,-0.0 1,-0.2 0, 0.0 -0.449 98.5 37.0 -76.4 156.3 28.5 4.0 94.2 45 62 A G S S+ 0 0 62 1,-0.2 2,-0.4 22,-0.2 -1,-0.2 0.999 72.8 171.9 66.5 70.9 29.0 0.3 94.9 46 63 A I - 0 0 10 21,-0.3 21,-2.5 -3,-0.1 2,-0.5 -0.930 20.2-163.8-115.4 134.0 28.4 -1.5 91.6 47 64 A Q E -KN 19 66C 55 -28,-2.4 -28,-2.7 -2,-0.4 2,-0.5 -0.982 15.8-144.7-116.3 119.2 29.0 -5.1 90.9 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.6 -2,-0.5 2,-0.6 -0.752 10.6-156.9 -85.6 124.1 29.2 -6.0 87.2 49 66 A R E -KN 17 64C 45 -32,-2.9 -32,-2.0 -2,-0.5 3,-0.3 -0.920 12.8-172.4-108.9 112.9 27.7 -9.4 86.4 50 67 A L E + N 0 63C 2 13,-3.0 13,-1.7 -2,-0.6 -34,-0.1 -0.637 61.7 27.6 -99.8 161.3 28.9 -11.0 83.2 51 69 A G S S+ 0 0 6 -36,-0.5 -1,-0.2 -38,-0.3 -35,-0.1 0.655 85.6 157.1 63.7 19.3 27.7 -14.1 81.4 52 70 A E + 0 0 12 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.346 21.8 148.1 -78.6 153.4 24.2 -13.8 82.8 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.8 4,-0.2 -1,-0.1 0.173 80.1 33.4-140.4 -81.8 20.9 -15.2 81.6 54 72 A N S S- 0 0 23 80,-0.2 3,-0.5 1,-0.2 -1,-0.4 -0.766 73.5-165.2 -81.9 113.0 18.6 -16.0 84.5 55 73 A I S S+ 0 0 27 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.440 82.0 55.2 -80.6 -0.3 19.7 -13.2 86.9 56 74 A N S S+ 0 0 111 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.592 104.8 54.6-104.8 -15.5 18.1 -14.8 89.9 57 75 A V S S- 0 0 74 -3,-0.5 2,-0.9 76,-0.2 -4,-0.2 -0.956 75.7-132.0-124.2 137.0 19.8 -18.2 89.7 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.2 3,-0.1 -0.779 40.7 157.2 -84.5 109.6 23.5 -19.0 89.6 59 77 A E - 0 0 104 -2,-0.9 -1,-0.2 1,-0.3 2,-0.1 0.410 55.3 -81.1-118.7 6.8 23.6 -21.5 86.7 60 78 A G S S+ 0 0 34 0, 0.0 -1,-0.3 0, 0.0 3,-0.1 -0.079 102.4 59.6 106.4 147.9 27.2 -21.4 85.5 61 79 A N S S+ 0 0 74 1,-0.3 -9,-0.1 -2,-0.1 -3,-0.0 0.191 71.5 133.1 84.8 -13.7 29.3 -19.0 83.3 62 80 A E - 0 0 32 -11,-0.1 2,-0.4 -13,-0.0 -1,-0.3 -0.334 37.1-166.4 -68.7 151.3 28.6 -16.0 85.5 63 81 A Q E -N 50 0C 36 -13,-1.7 -13,-3.0 -3,-0.1 2,-0.6 -0.964 3.7-161.0-140.0 114.8 31.5 -13.7 86.5 64 82 A F E +N 49 0C 83 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.906 18.0 171.5-100.3 119.7 30.9 -11.1 89.3 65 83 A I E -N 48 0C 12 -17,-2.6 -17,-2.9 -2,-0.6 2,-0.1 -0.997 28.4-127.2-133.9 128.6 33.4 -8.3 89.3 66 84 A S E -N 47 0C 60 -2,-0.4 25,-2.8 -19,-0.2 2,-0.5 -0.467 27.0-114.4 -72.7 145.9 33.4 -5.1 91.4 67 85 A A E -O 90 0C 24 -21,-2.5 -21,-0.3 23,-0.2 23,-0.2 -0.684 21.4-167.1 -81.5 124.0 33.7 -1.8 89.7 68 86 A S E S- 0 0 66 21,-2.1 2,-0.3 -2,-0.5 -1,-0.2 0.787 74.8 -4.8 -80.8 -28.6 36.9 -0.0 90.7 69 87 A K E -O 89 0C 85 20,-1.2 20,-3.0 -3,-0.1 2,-0.5 -0.955 57.0-147.6-166.1 143.1 35.6 3.2 89.2 70 88 A S E -O 88 0C 33 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.974 14.5-157.2-116.8 122.6 32.7 4.7 87.2 71 89 A I E -O 87 0C 33 16,-4.4 16,-3.2 -2,-0.5 2,-0.3 -0.878 6.7-165.0-107.2 104.6 33.4 7.5 84.8 72 90 A V E -O 86 0C 43 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.676 37.6 -98.0 -85.2 136.6 30.4 9.6 84.1 73 91 A H > - 0 0 25 12,-2.0 3,-2.0 -2,-0.3 -1,-0.1 -0.386 31.7-131.5 -55.7 127.7 30.7 11.9 81.1 74 92 A P T 3 S+ 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.677 105.0 50.5 -55.9 -22.8 31.6 15.4 82.5 75 93 A S T 3 S+ 0 0 76 8,-0.1 7,-0.1 2,-0.1 -2,-0.1 0.321 76.9 135.5-101.1 9.3 29.0 17.1 80.4 76 94 A Y < - 0 0 58 -3,-2.0 2,-0.5 7,-0.1 7,-0.2 -0.322 40.0-158.6 -58.5 131.5 26.2 14.7 81.4 77 95 A N > - 0 0 69 5,-1.8 4,-2.9 1,-0.1 5,-0.5 -0.968 9.7-159.6-119.5 113.8 23.0 16.8 82.2 78 96 A S T 4 S+ 0 0 81 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.672 89.7 54.9 -64.9 -21.7 20.5 15.0 84.4 79 97 A N T 4 S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.811 124.7 20.6 -82.8 -32.5 17.6 17.3 83.3 80 98 A T T 4 S- 0 0 73 -3,-0.4 -2,-0.2 2,-0.1 3,-0.1 0.613 93.8-133.0-107.8 -19.8 18.0 16.7 79.5 81 99 A L >< + 0 0 33 -4,-2.9 3,-0.7 1,-0.3 2,-0.2 0.664 48.6 158.1 70.3 19.7 19.9 13.4 79.6 82 100 A N T 3 + 0 0 36 -5,-0.5 -5,-1.8 1,-0.3 -1,-0.3 -0.549 65.2 20.4 -73.6 138.5 22.3 14.8 77.0 83 101 A N T 3 S+ 0 0 17 -2,-0.2 2,-2.1 -7,-0.2 -10,-0.3 0.900 78.6 175.8 67.5 42.5 25.7 12.9 77.1 84 102 A D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.492 32.6 118.0 -80.6 73.8 24.1 9.9 78.9 85 103 A I - 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