==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE PROTEINASE) 27-SEP-82 1TPO . COMPND 2 MOLECULE: BETA-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR W.BODE,J.WALTER,R.HUBER . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9314.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 60.5 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 . 4 1.8 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 . 14 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.4 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 . 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 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,-0.3 0.000 360.0 360.0 360.0 124.4 -8.1 8.7 19.2 2 17 A V B +A 171 0A 11 169,-3.1 169,-1.7 1,-0.2 123,-0.1 -0.886 360.0 9.5-101.7 134.0 -10.3 9.5 16.2 3 18 A G S S+ 0 0 40 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.770 101.8 112.1 85.3 11.6 -11.8 6.7 14.3 4 19 A G - 0 0 35 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.004 59.5-110.1-110.3-154.4 -10.9 3.8 16.7 5 20 A Y E -B 137 0B 103 132,-2.2 132,-3.4 -3,-0.1 2,-0.5 -0.925 37.6 -86.1-136.9 162.3 -12.7 1.4 19.0 6 21 A T E -B 136 0B 71 -2,-0.3 130,-0.3 130,-0.2 3,-0.1 -0.634 34.9-149.9 -77.1 113.0 -13.0 0.9 22.7 7 22 A a - 0 0 17 128,-1.7 -1,-0.2 -2,-0.5 129,-0.1 0.873 35.7-118.1 -49.8 -49.9 -10.0 -1.2 23.8 8 23 A G > - 0 0 25 127,-0.5 3,-1.9 4,-0.0 4,-0.3 -0.092 46.5 -51.5 106.8 140.9 -11.7 -2.9 26.7 9 24 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.320 117.8 -13.5 -55.2 122.8 -10.7 -2.7 30.3 10 25 A N T 3 S+ 0 0 25 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.661 90.6 126.2 59.7 30.7 -7.0 -3.5 31.0 11 26 A T S < S+ 0 0 82 -3,-1.9 -2,-0.1 1,-0.2 -1,-0.1 0.604 76.3 47.4 -84.7 -9.9 -6.5 -5.0 27.6 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.7 1,-0.1 -1,-0.2 -0.807 74.1 173.9-121.7 70.0 -3.6 -2.5 27.2 13 28 A P T 3 S+ 0 0 29 0, 0.0 88,-0.8 0, 0.0 38,-0.3 0.667 71.0 57.9 -67.1 -15.9 -1.8 -3.1 30.6 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.8 88,-0.1 2,-0.3 0.429 81.2 110.8 -86.5 -4.0 1.3 -1.0 29.8 15 30 A Q E < -J 28 0C 7 -3,-1.7 36,-0.4 13,-0.2 37,-0.4 -0.578 47.2-175.0 -80.4 127.4 -0.8 2.2 29.2 16 31 A V E -J 27 0C 0 11,-2.6 11,-1.1 -2,-0.3 2,-0.4 -0.880 19.4-138.7-114.0 164.6 -0.5 4.9 31.8 17 32 A S E -JK 26 49C 1 32,-2.3 32,-3.3 -2,-0.3 2,-0.6 -0.939 13.7-141.6-119.7 133.5 -2.2 8.3 32.3 18 33 A L E -JK 25 48C 0 7,-2.7 6,-2.7 -2,-0.4 7,-1.1 -0.933 26.6-169.3 -95.5 120.3 -0.2 11.3 33.4 19 34 A N E +JK 23 47C 23 28,-2.4 28,-3.3 -2,-0.6 4,-0.2 -0.960 31.1 164.6-118.1 128.8 -2.3 13.2 35.9 20 37 A S S S- 0 0 34 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.353 97.1 -46.9-129.6 41.1 -1.7 16.6 37.4 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.108 139.4 30.4 107.7 -8.7 -5.2 17.2 38.7 22 39 A Y S S- 0 0 132 -4,-0.0 -2,-2.4 0, 0.0 2,-0.4 -0.941 99.9 -84.3-170.3 156.4 -6.4 15.9 35.4 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.633 51.4 156.1 -69.7 126.6 -5.4 13.6 32.6 24 41 A F E + 0 0 32 -6,-2.7 2,-0.3 1,-0.4 151,-0.2 0.618 58.5 2.5-124.2 -27.9 -3.1 15.5 30.3 25 42 A b E -J 18 0C 8 -7,-1.1 -7,-2.7 151,-0.1 -1,-0.4 -0.972 63.0-124.1-153.6 159.8 -0.9 13.0 28.4 26 43 A G E +J 17 0C 1 151,-2.6 12,-0.4 -2,-0.3 2,-0.3 -0.412 27.3 177.0 -92.4-168.3 -0.4 9.2 28.1 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.6 -2,-0.2 2,-0.4 -0.943 24.5-108.3-178.1 177.4 2.7 7.1 28.6 28 45 A S E -JL 15 36C 1 8,-2.2 8,-3.0 -2,-0.3 2,-0.5 -0.998 19.6-131.0-130.6 129.8 4.1 3.5 28.6 29 46 A L E + L 0 35C 1 -15,-2.8 74,-2.7 -2,-0.4 6,-0.2 -0.610 27.9 172.8 -77.9 112.0 5.2 1.4 31.5 30 47 A I E - 0 0 18 4,-2.3 2,-0.3 -2,-0.5 5,-0.2 0.626 67.5 -15.0-103.8 -13.7 8.7 -0.0 30.6 31 48 A N E > S- L 0 34C 52 3,-1.3 3,-0.9 70,-0.1 -1,-0.4 -0.913 90.6 -72.4-164.9-173.6 9.6 -1.6 33.9 32 49 A S T 3 S+ 0 0 44 -2,-0.3 62,-3.0 1,-0.3 60,-0.1 0.712 128.2 24.3 -62.3 -21.5 8.3 -1.5 37.5 33 50 A Q T 3 S+ 0 0 57 60,-0.2 57,-3.1 1,-0.1 2,-0.4 0.400 110.2 74.1-124.4 2.6 9.7 2.0 38.2 34 51 A W E < -LM 31 89C 6 -3,-0.9 -4,-2.3 55,-0.2 -3,-1.3 -0.967 48.3-171.6-126.5 138.6 10.0 3.8 34.8 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.3 -2,-0.4 2,-0.4 -0.943 13.8-146.1-119.8 136.7 7.6 5.3 32.3 36 53 A V E +LM 28 87C 0 -8,-3.0 -8,-2.2 -2,-0.4 2,-0.3 -0.865 32.5 149.9-106.6 131.2 8.4 6.6 28.8 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.4 -2,-0.4 2,-0.3 -0.838 49.3 -68.9-134.8-170.7 6.4 9.7 27.5 38 55 A A > - 0 0 0 -12,-0.4 3,-1.4 47,-0.3 47,-0.2 -0.735 32.0-135.6 -91.1 132.1 6.7 12.7 25.1 39 56 A A G > S+ 0 0 4 -2,-0.3 3,-1.9 1,-0.2 -1,-0.1 0.818 105.8 66.6 -55.5 -33.3 9.1 15.5 26.2 40 57 A H G 3 S+ 0 0 67 1,-0.3 -1,-0.2 41,-0.1 152,-0.0 0.710 92.8 60.6 -68.7 -4.8 6.3 17.9 25.1 41 58 A b G < S+ 0 0 5 -3,-1.4 -1,-0.3 -15,-0.1 2,-0.2 0.252 76.1 137.8 -90.7 -5.1 4.2 16.6 28.0 42 59 A Y < + 0 0 131 -3,-1.9 2,-0.3 -5,-0.0 -3,-0.1 -0.492 19.5 149.5 -51.0 132.4 6.8 17.7 30.6 43 60 A K - 0 0 75 -2,-0.2 3,-0.4 0, 0.0 2,-0.1 -0.970 44.7-114.2-146.8 160.2 5.2 19.3 33.7 44 61 A S S S+ 0 0 104 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.456 95.8 35.8 -87.6 154.0 6.2 19.5 37.3 45 62 A G S S+ 0 0 61 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.930 77.1 169.7 74.3 36.8 4.0 17.7 39.8 46 63 A I - 0 0 10 -3,-0.4 21,-2.2 -26,-0.1 2,-0.5 -0.718 19.8-161.6 -81.8 135.4 3.0 14.6 37.7 47 64 A Q E -KN 19 66C 48 -28,-3.3 -28,-2.4 -2,-0.5 2,-0.4 -0.953 16.8-135.4-107.7 133.5 1.2 11.6 39.3 48 65 A V E -KN 18 65C 0 17,-2.7 17,-2.5 -2,-0.5 2,-0.6 -0.616 13.4-157.8 -89.5 126.9 1.3 8.4 37.3 49 66 A R E +KN 17 64C 53 -32,-3.3 -32,-2.3 -2,-0.4 3,-0.3 -0.922 14.7 178.9-109.6 113.0 -2.0 6.4 37.0 50 67 A L E + N 0 63C 2 13,-3.0 13,-1.6 -2,-0.6 -34,-0.1 -0.718 60.7 31.7-102.9 159.5 -1.7 2.6 36.2 51 69 A G S S+ 0 0 7 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.653 84.7 153.5 72.7 14.5 -4.4 0.1 35.8 52 70 A E + 0 0 12 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.540 22.3 149.4 -85.8 148.1 -6.9 2.6 34.4 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.7 4,-0.3 -1,-0.1 0.439 82.1 31.7-124.5 -70.2 -9.8 2.1 32.0 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.0 3,-0.2 -1,-0.4 -0.704 72.3-161.2 -86.6 101.8 -12.3 4.8 33.0 55 73 A I T 3 S+ 0 0 30 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.535 89.0 52.0 -64.2 -2.9 -10.2 7.7 34.1 56 74 A N T 3 S+ 0 0 117 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.478 106.2 59.6-112.1 -4.4 -13.1 9.3 35.9 57 75 A V S < S- 0 0 74 -3,-1.0 2,-0.6 76,-0.2 -4,-0.3 -0.987 74.4-132.8-126.8 136.0 -14.1 6.2 37.9 58 76 A V + 0 0 117 -2,-0.4 -3,-0.1 1,-0.1 -6,-0.0 -0.760 34.3 167.4 -85.3 110.1 -12.2 4.1 40.5 59 77 A E - 0 0 97 -2,-0.6 -1,-0.1 -5,-0.1 -7,-0.0 0.385 53.8 -94.2-110.4 -4.9 -12.9 0.5 39.3 60 78 A G S S+ 0 0 60 2,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.280 104.5 77.0 118.7 -25.2 -10.5 -1.6 41.2 61 79 A N + 0 0 49 -10,-0.3 2,-0.2 38,-0.0 -9,-0.1 0.283 66.7 123.2-101.7 4.9 -7.3 -2.1 39.2 62 80 A E - 0 0 36 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.2 -0.561 36.5-173.3 -77.0 147.9 -5.6 1.2 39.7 63 81 A Q E -N 50 0C 41 -13,-1.6 -13,-3.0 -2,-0.2 2,-0.6 -0.997 7.7-167.2-129.8 119.0 -2.2 2.2 41.1 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.952 15.9 168.5-112.7 108.8 -1.5 5.9 41.5 65 83 A I E -N 48 0C 18 -17,-2.5 -17,-2.7 -2,-0.6 -2,-0.1 -0.998 29.9-125.4-127.2 128.1 2.2 6.6 42.2 66 84 A S E -N 47 0C 49 -2,-0.4 25,-2.6 -19,-0.3 2,-0.3 -0.271 29.2-109.2 -67.9 152.0 3.9 10.1 42.1 67 85 A A E -O 90 0C 21 -21,-2.2 23,-0.3 23,-0.2 3,-0.1 -0.686 23.5-169.1 -80.7 138.8 6.9 10.7 40.0 68 86 A S E S+ 0 0 75 21,-3.3 2,-0.3 1,-0.4 22,-0.2 0.765 73.5 5.1 -89.7 -35.3 10.3 11.1 41.8 69 87 A K E -O 89 0C 65 20,-1.2 20,-2.5 2,-0.0 -1,-0.4 -0.992 58.1-157.3-154.7 141.5 12.2 12.4 38.8 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.949 9.4-165.5-126.3 131.1 11.6 13.4 35.2 71 89 A I E -O 87 0C 36 16,-3.1 16,-2.3 -2,-0.4 2,-0.2 -0.893 4.3-158.8-118.5 112.9 14.3 13.4 32.5 72 90 A V E -O 86 0C 49 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.604 40.2 -91.9 -88.3 138.7 13.8 15.2 29.2 73 91 A H > - 0 0 25 12,-2.2 3,-1.8 10,-0.3 -1,-0.1 -0.226 34.7-123.3 -47.2 134.3 16.0 14.0 26.3 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.710 108.1 44.4 -56.5 -29.0 19.1 16.1 26.2 75 93 A S T 3 S+ 0 0 75 8,-0.1 2,-0.2 2,-0.1 -2,-0.1 0.029 76.8 143.2-106.8 21.4 18.5 17.1 22.6 76 94 A Y < - 0 0 57 -3,-1.8 2,-0.6 9,-0.1 7,-0.2 -0.480 31.5-163.4 -66.8 129.4 14.8 17.8 22.8 77 95 A N > - 0 0 65 5,-2.2 4,-2.6 -2,-0.2 5,-0.4 -0.942 7.6-164.7-116.5 108.3 13.8 20.8 20.6 78 96 A S T 4 S+ 0 0 75 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.653 86.6 54.4 -70.5 -15.5 10.4 22.2 21.4 79 97 A N T 4 S+ 0 0 151 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.918 123.7 24.6 -84.3 -34.9 10.1 24.1 18.1 80 98 A T T 4 S- 0 0 71 2,-0.1 -2,-0.2 -3,-0.1 3,-0.1 0.605 95.2-133.1 -97.4 -14.5 10.7 21.1 15.9 81 99 A L >< + 0 0 34 -4,-2.6 3,-0.9 1,-0.3 -3,-0.2 0.503 49.6 157.4 62.5 15.3 9.6 18.4 18.2 82 100 A N T 3 + 0 0 35 -5,-0.4 -5,-2.2 1,-0.3 -1,-0.3 -0.458 66.6 15.9 -67.7 136.8 12.8 16.5 17.3 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-1.7 1,-0.2 -10,-0.3 0.850 80.2 178.8 62.9 44.0 13.7 14.0 20.1 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.1 123,-0.2 -0.581 34.2 116.4 -82.1 75.0 10.2 14.2 21.7 85 103 A I - 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