==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-APR-99 1SBW . COMPND 2 MOLECULE: PROTEIN (BETA-TRYPSIN); . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR Q.HUANG,Y.ZHU,C.CHI,Y.TANG . 237 2 7 7 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9279.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 148 62.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 76 32.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 4 1.7 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 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 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 0 1 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 4 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 0 0 1 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 1 0, 0.0 2,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 127.1 12.3 -5.2 77.5 2 17 A V B +A 171 0A 10 169,-3.1 169,-1.7 1,-0.2 123,-0.1 -0.869 360.0 4.7-102.0 132.4 8.6 -5.1 76.4 3 18 A G S S+ 0 0 37 121,-0.5 -1,-0.2 -2,-0.4 2,-0.1 0.714 102.5 121.3 70.4 23.1 7.5 -7.3 73.5 4 19 A G - 0 0 33 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.104 55.3-116.0-100.5-160.3 10.8 -9.1 73.2 5 20 A Y E -B 137 0B 100 132,-2.4 132,-3.2 -3,-0.1 2,-0.5 -0.912 35.0 -85.4-138.3 162.5 11.9 -12.7 73.4 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.584 35.0-150.8 -71.5 119.5 14.2 -14.8 75.6 7 22 A a - 0 0 16 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.890 33.8-121.4 -58.6 -44.7 17.7 -14.4 74.3 8 23 A G > - 0 0 28 127,-0.5 3,-1.7 -3,-0.0 4,-0.3 0.074 43.9 -55.4 105.5 139.0 19.0 -17.8 75.4 9 24 A A T 3 S- 0 0 53 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.164 120.0 -3.6 -51.6 131.3 21.9 -18.3 77.7 10 25 A N T 3 S+ 0 0 26 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.618 91.1 120.3 60.2 22.0 25.2 -16.7 76.6 11 26 A T S < S+ 0 0 82 -3,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.631 80.8 41.9 -85.9 -15.4 23.8 -15.4 73.2 12 27 A V S > S+ 0 0 9 -4,-0.3 3,-1.6 87,-0.1 -1,-0.3 -0.671 73.5 171.5-128.5 73.9 24.7 -11.8 74.3 13 28 A P T 3 S+ 0 0 29 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.603 71.4 57.5 -62.5 -16.0 28.1 -12.4 75.9 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.2 0.486 80.2 110.9 -94.0 -6.5 28.9 -8.6 76.3 15 30 A Q E < -L 28 0C 5 -3,-1.6 36,-0.5 13,-0.2 37,-0.4 -0.507 47.1-173.1 -72.2 132.1 25.8 -7.9 78.4 16 31 A V E -LM 27 50C 1 11,-2.3 11,-1.1 -2,-0.2 2,-0.4 -0.876 18.3-139.6-124.0 157.7 26.5 -7.0 82.0 17 32 A S E -LM 26 49C 1 32,-2.2 32,-2.8 -2,-0.3 2,-0.6 -0.969 13.5-143.0-114.4 130.0 24.2 -6.5 85.0 18 33 A L E -LM 25 48C 0 7,-3.1 6,-2.2 -2,-0.4 7,-1.0 -0.881 28.3-169.8 -93.2 127.1 25.0 -3.6 87.4 19 34 A N E +LM 23 47C 17 28,-2.9 28,-2.5 -2,-0.6 4,-0.2 -0.951 34.0 165.2-127.5 138.7 24.1 -4.9 90.9 20 37 A S S S- 0 0 35 2,-2.1 3,-0.1 -2,-0.4 26,-0.1 -0.323 96.8 -47.9-139.8 48.1 23.9 -3.2 94.3 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.401 139.6 30.9 96.2 -2.1 22.0 -6.0 96.1 22 39 A Y S S- 0 0 106 -4,-0.0 -2,-2.1 0, 0.0 2,-0.4 -0.906 100.8 -85.3-174.1 157.5 19.6 -6.1 93.2 23 40 A H E +L 19 0C 17 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.656 50.1 157.9 -75.5 128.2 19.8 -5.4 89.4 24 41 A F E + 0 0 5 -6,-2.2 208,-1.6 1,-0.4 2,-0.3 0.573 60.2 3.8-126.4 -17.8 19.4 -1.7 88.6 25 42 A b E -L 18 0C 0 -7,-1.0 -7,-3.1 206,-0.2 -1,-0.4 -0.977 61.8-127.7-162.4 161.1 21.0 -1.1 85.2 26 43 A G E -L 17 0C 0 151,-3.4 12,-0.4 -2,-0.3 2,-0.3 -0.429 23.9-179.3-103.7-174.4 22.7 -2.9 82.4 27 44 A G E -L 16 0C 0 -11,-1.1 -11,-2.3 -2,-0.2 2,-0.4 -0.961 23.2-114.8-172.8 173.3 26.0 -2.3 80.6 28 45 A S E -LN 15 36C 1 8,-2.3 8,-2.7 -2,-0.3 2,-0.6 -0.994 19.8-131.6-129.9 132.3 28.3 -3.5 77.9 29 46 A L E + N 0 35C 1 -15,-2.5 74,-2.4 -2,-0.4 6,-0.2 -0.703 26.8 174.0 -82.0 119.5 31.8 -5.0 78.2 30 47 A I E - 0 0 18 4,-2.4 2,-0.3 -2,-0.6 5,-0.2 0.603 67.2 -9.0-102.0 -16.4 34.1 -3.2 75.7 31 48 A N E > S- N 0 34C 51 3,-1.1 3,-0.9 70,-0.1 -1,-0.3 -0.931 91.9 -74.6-164.3 175.3 37.4 -4.8 76.8 32 49 A S T 3 S+ 0 0 48 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.676 128.5 24.5 -58.7 -15.8 38.6 -7.1 79.6 33 50 A Q T 3 S+ 0 0 58 60,-0.2 57,-3.0 1,-0.1 2,-0.4 0.410 109.5 74.8-130.2 5.6 38.5 -4.3 82.2 34 51 A W E < -NO 31 89C 11 -3,-0.9 -4,-2.4 55,-0.2 -3,-1.1 -0.964 47.3-172.1-131.2 138.2 36.0 -1.7 81.0 35 52 A V E -NO 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.5 -0.919 14.0-146.3-121.9 142.7 32.2 -1.5 80.8 36 53 A V E +NO 28 87C 1 -8,-2.7 -8,-2.3 -2,-0.3 2,-0.2 -0.940 33.9 146.4-108.9 133.0 30.1 1.2 79.1 37 54 A S E - O 0 86C 0 49,-2.8 49,-2.5 -2,-0.5 2,-0.3 -0.738 49.7 -66.9-145.9-168.9 26.8 2.2 80.8 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.746 32.4-132.3 -93.2 142.2 24.5 5.3 81.2 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.862 106.3 61.6 -57.8 -38.1 25.6 8.2 83.4 40 57 A H G 3 S+ 0 0 9 1,-0.3 -1,-0.3 41,-0.1 189,-0.0 0.622 92.8 66.5 -67.0 -10.1 22.2 8.2 85.2 41 58 A b G < S+ 0 0 4 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.480 76.1 129.6 -86.1 -4.2 23.0 4.7 86.5 42 59 A Y < + 0 0 126 -3,-2.0 2,-0.3 -4,-0.2 -3,-0.0 -0.220 21.8 132.5 -57.6 136.7 25.9 6.1 88.5 43 60 A K - 0 0 56 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.932 52.8 -96.8-171.7 161.7 26.0 5.2 92.2 44 61 A S S S+ 0 0 99 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.508 97.4 39.0 -86.7 161.2 28.6 3.9 94.7 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.2 -1,-0.2 0.902 74.7 171.4 69.5 43.0 29.1 0.3 95.6 46 63 A I - 0 0 9 -3,-0.3 21,-2.3 21,-0.1 2,-0.5 -0.723 18.2-164.8 -89.0 129.6 28.5 -1.1 92.1 47 64 A Q E -MP 19 66C 54 -28,-2.5 -28,-2.9 -2,-0.4 2,-0.5 -0.972 14.1-143.2-111.8 126.6 29.2 -4.8 91.5 48 65 A V E -MP 18 65C 0 17,-3.1 17,-2.8 -2,-0.5 2,-0.6 -0.796 10.8-158.0 -91.8 129.1 29.4 -5.8 87.8 49 66 A R E -MP 17 64C 50 -32,-2.8 -32,-2.2 -2,-0.5 3,-0.3 -0.943 12.0-174.2-114.1 114.2 28.0 -9.2 86.9 50 67 A L E +MP 16 63C 2 13,-2.8 13,-1.8 -2,-0.6 -34,-0.1 -0.698 60.9 26.3-103.8 156.7 29.2 -10.8 83.7 51 69 A G S S+ 0 0 9 -36,-0.5 2,-0.2 -38,-0.3 -1,-0.2 0.731 83.8 156.2 65.3 27.3 28.1 -14.0 82.0 52 70 A E + 0 0 13 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.507 22.3 150.9 -87.7 149.8 24.6 -13.8 83.4 53 71 A D S S+ 0 0 20 1,-0.4 2,-0.8 4,-0.3 82,-0.2 0.273 81.1 33.9-132.0 -77.7 21.4 -15.3 82.1 54 72 A N S > S- 0 0 22 80,-0.2 3,-0.7 1,-0.2 -1,-0.4 -0.751 72.6-165.3 -83.2 110.5 19.1 -16.0 85.1 55 73 A I T 3 S+ 0 0 28 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.601 83.6 53.5 -73.8 -9.6 20.1 -13.1 87.4 56 74 A N T 3 S+ 0 0 114 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.537 106.2 54.9-101.7 -6.5 18.4 -14.7 90.4 57 75 A V S < S- 0 0 75 -3,-0.7 2,-0.8 76,-0.2 -4,-0.3 -0.974 76.2-128.9-131.1 138.6 20.2 -18.1 90.2 58 76 A V + 0 0 115 -2,-0.4 3,-0.1 1,-0.2 -3,-0.1 -0.798 41.1 158.9 -83.2 112.9 23.9 -19.0 90.1 59 77 A E - 0 0 106 -2,-0.8 -1,-0.2 1,-0.3 2,-0.1 0.471 55.2 -86.0-114.3 -9.5 24.0 -21.3 87.1 60 78 A G S S+ 0 0 36 -9,-0.0 -1,-0.3 0, 0.0 3,-0.1 -0.127 102.4 62.7 111.3 147.8 27.6 -21.3 86.1 61 79 A N S S+ 0 0 92 1,-0.3 2,-0.1 -2,-0.1 -9,-0.0 0.280 70.7 133.1 85.0 -5.4 29.6 -18.9 83.9 62 80 A E - 0 0 35 -13,-0.0 2,-0.4 2,-0.0 -1,-0.3 -0.442 35.4-169.7 -77.3 148.3 29.0 -15.9 86.2 63 81 A Q E -P 50 0C 40 -13,-1.8 -13,-2.8 -2,-0.1 2,-0.6 -0.985 6.0-160.4-137.2 119.4 31.9 -13.5 87.2 64 82 A F E +P 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.949 18.5 172.5-104.0 120.0 31.1 -11.0 89.9 65 83 A I E -P 48 0C 17 -17,-2.8 -17,-3.1 -2,-0.6 2,-0.1 -0.996 28.3-125.1-133.6 130.4 33.7 -8.1 89.8 66 84 A S E -P 47 0C 55 -2,-0.4 25,-2.6 -19,-0.2 2,-0.3 -0.399 30.9-108.6 -71.0 148.1 33.6 -4.9 91.8 67 85 A A E -Q 90 0C 20 -21,-2.3 23,-0.2 23,-0.2 3,-0.1 -0.619 24.2-164.9 -76.5 130.4 33.8 -1.6 90.0 68 86 A S E S- 0 0 64 21,-3.6 2,-0.3 1,-0.4 22,-0.2 0.862 73.4 -10.9 -81.2 -43.4 37.2 0.0 90.7 69 87 A K E -Q 89 0C 86 20,-1.3 20,-2.9 2,-0.0 2,-0.5 -0.984 57.8-145.7-157.4 147.3 36.0 3.5 89.4 70 88 A S E -Q 88 0C 34 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.985 12.8-162.0-120.4 120.9 33.0 4.9 87.6 71 89 A I E -Q 87 0C 32 16,-3.5 16,-2.5 -2,-0.5 2,-0.2 -0.881 4.3-164.9-109.1 101.1 33.7 7.8 85.2 72 90 A V E -Q 86 0C 44 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.601 40.8 -92.1 -80.0 142.8 30.5 9.8 84.4 73 91 A H > - 0 0 25 12,-2.1 3,-2.2 10,-0.3 -1,-0.1 -0.377 33.2-130.1 -57.1 130.2 30.9 12.1 81.4 74 92 A P T 3 S+ 0 0 106 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.775 106.3 47.5 -52.2 -33.0 32.0 15.5 82.7 75 93 A S T 3 S+ 0 0 77 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.194 78.1 138.5 -97.5 16.4 29.3 17.3 80.7 76 94 A Y < - 0 0 47 -3,-2.2 2,-0.6 9,-0.1 7,-0.2 -0.418 37.7-159.0 -63.2 128.5 26.4 15.0 81.7 77 95 A N > - 0 0 65 5,-2.0 4,-2.5 -2,-0.2 5,-0.5 -0.951 7.6-160.2-113.7 113.7 23.3 17.0 82.4 78 96 A S T 4 S+ 0 0 61 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.622 89.3 53.1 -68.0 -14.6 20.8 15.1 84.6 79 97 A N T 4 S+ 0 0 100 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.895 122.5 24.4 -85.5 -46.1 17.9 17.4 83.4 80 98 A T T 4 S- 0 0 52 2,-0.1 -2,-0.2 157,-0.0 77,-0.1 0.647 94.9-134.1 -92.2 -18.9 18.3 17.0 79.7 81 99 A L >< + 0 0 1 -4,-2.5 3,-0.8 1,-0.3 2,-0.2 0.660 49.7 156.5 69.6 18.0 20.0 13.6 79.8 82 100 A N T 3 + 0 0 37 -5,-0.5 -5,-2.0 1,-0.3 -1,-0.3 -0.537 64.4 18.4 -73.2 141.9 22.5 15.0 77.2 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-1.9 1,-0.2 -10,-0.3 0.888 79.3 174.3 62.9 43.3 25.9 13.1 77.4 84 102 A D < + 0 0 0 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.528 31.5 115.8 -83.8 79.0 24.3 10.2 79.2 85 103 A I - 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