==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE 10-OCT-97 1XUJ . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR B.A.KATZ,J.M.CLARK,J.S.FINER-MOORE,T.E.JENKINS,C.R.JOHNSON, . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9334.0 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 . 68 30.5 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 . 13 5.8 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 . 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 1 3 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 0.000 360.0 360.0 360.0 120.7 51.8 14.7 49.3 2 17 A V B +A 171 0A 8 169,-2.8 169,-1.8 1,-0.2 123,-0.1 -0.860 360.0 2.2 -95.3 129.4 54.0 14.9 52.5 3 18 A G S S+ 0 0 51 121,-0.5 -1,-0.2 -2,-0.5 2,-0.1 0.677 101.8 119.2 74.2 23.6 55.8 11.6 53.5 4 19 A G - 0 0 32 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 -0.126 57.6-113.8 -99.1-158.9 54.6 9.5 50.5 5 20 A Y E -B 137 0B 94 132,-2.4 132,-2.6 -2,-0.1 2,-0.4 -0.869 36.1 -82.6-136.2 163.2 56.6 7.7 47.7 6 21 A T E -B 136 0B 79 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.583 39.0-148.1 -65.3 126.4 57.0 8.1 43.9 7 22 A a - 0 0 18 128,-2.3 -1,-0.1 -2,-0.4 2,-0.1 0.929 34.5-111.5 -63.5 -46.4 54.0 6.3 42.4 8 23 A G > - 0 0 27 127,-0.5 3,-2.0 -3,-0.1 4,-0.3 -0.070 48.5 -59.9 107.8 134.7 55.6 5.0 39.2 9 24 A A T 3 S- 0 0 51 1,-0.3 44,-0.1 -2,-0.1 43,-0.0 -0.252 116.6 -11.5 -53.1 122.3 54.6 6.3 35.9 10 25 A N T 3 S+ 0 0 25 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.698 90.1 126.8 55.0 31.8 51.0 5.8 35.0 11 26 A T S < S+ 0 0 82 -3,-2.0 -2,-0.1 1,-0.2 -1,-0.1 0.528 76.5 48.8 -85.9 -9.6 50.3 3.4 37.9 12 27 A V S > S+ 0 0 8 -4,-0.3 3,-1.7 87,-0.1 -1,-0.2 -0.757 74.6 173.3-122.8 75.8 47.3 5.6 39.0 13 28 A P T 3 S+ 0 0 33 0, 0.0 88,-1.8 0, 0.0 38,-0.3 0.619 70.5 59.3 -73.2 -11.7 45.7 5.9 35.5 14 29 A Y T 3 S+ 0 0 24 86,-0.2 15,-2.0 88,-0.1 2,-0.3 0.403 79.4 113.8 -88.3 -6.6 42.6 7.7 36.7 15 30 A Q E < -J 28 0C 6 -3,-1.7 36,-0.5 13,-0.2 37,-0.4 -0.571 48.2-168.1 -72.0 130.4 44.6 10.6 38.1 16 31 A V E -J 27 0C 0 11,-2.3 11,-1.2 -2,-0.3 2,-0.5 -0.895 14.6-145.7-114.6 146.7 44.1 13.9 36.2 17 32 A S E -JK 26 49C 1 32,-2.8 32,-2.7 -2,-0.3 2,-0.5 -0.953 13.6-146.0-106.9 132.1 46.1 17.2 36.5 18 33 A L E -JK 25 48C 0 7,-3.1 6,-2.1 -2,-0.5 7,-0.9 -0.865 23.6-170.9 -93.9 128.9 43.9 20.4 36.1 19 34 A N E +JK 23 47C 24 28,-3.2 28,-2.4 -2,-0.5 4,-0.2 -0.944 29.1 170.5-125.6 133.5 46.1 23.0 34.4 20 37 A S S S- 0 0 31 2,-2.4 3,-0.1 -2,-0.4 26,-0.1 -0.274 95.5 -44.7-132.1 54.7 45.4 26.7 33.8 21 38 A G S S+ 0 0 70 1,-0.1 2,-0.3 26,-0.1 -2,-0.1 0.145 141.4 23.9 104.2 -13.6 48.9 27.6 32.5 22 39 A Y S S- 0 0 131 -4,-0.0 -2,-2.4 0, 0.0 2,-0.3 -0.943 102.6 -79.9-165.8 164.7 50.4 25.5 35.3 23 40 A H E +J 19 0C 35 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.604 52.4 154.6 -76.2 134.1 49.2 22.6 37.5 24 41 A F E + 0 0 35 -6,-2.1 151,-0.3 1,-0.4 2,-0.3 0.540 59.8 10.2-135.1 -10.7 46.9 23.8 40.4 25 42 A b E -J 18 0C 6 -7,-0.9 -7,-3.1 151,-0.1 -1,-0.4 -0.977 62.7-126.8-164.1 156.6 44.6 20.9 41.4 26 43 A G E -J 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.477 25.7-180.0-100.3 176.7 44.2 17.1 40.8 27 44 A G E -J 16 0C 0 -11,-1.2 -11,-2.3 -2,-0.2 2,-0.4 -0.950 23.5-117.5-163.9 174.3 41.0 15.3 39.7 28 45 A S E -JL 15 36C 0 8,-2.3 8,-2.5 -2,-0.3 2,-0.5 -0.997 19.4-130.6-127.4 136.6 39.7 11.8 38.9 29 46 A L E + L 0 35C 0 -15,-2.0 74,-2.4 -2,-0.4 6,-0.2 -0.746 26.2 175.3 -84.2 122.9 38.5 10.5 35.5 30 47 A I E - 0 0 17 4,-2.5 2,-0.2 -2,-0.5 5,-0.2 0.548 68.2 -12.9-107.8 -12.1 35.1 8.7 36.0 31 48 A N E > S- L 0 34C 59 3,-1.2 3,-1.2 70,-0.1 -1,-0.4 -0.921 90.2 -77.1-167.0 176.0 34.2 7.9 32.4 32 49 A S T 3 S+ 0 0 37 1,-0.3 62,-2.9 -2,-0.2 60,-0.1 0.645 128.4 32.1 -62.4 -7.7 35.6 9.2 29.0 33 50 A Q T 3 S+ 0 0 81 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.455 110.3 70.7-124.6 -6.8 33.9 12.6 29.1 34 51 A W E < -LM 31 89C 8 -3,-1.2 -4,-2.5 55,-0.2 -3,-1.2 -0.949 46.5-176.1-133.4 141.6 33.8 13.4 32.9 35 52 A V E -LM 29 88C 0 53,-2.7 53,-2.5 -2,-0.4 2,-0.4 -0.952 12.9-152.1-122.3 138.7 36.1 14.3 35.7 36 53 A V E +LM 28 87C 1 -8,-2.5 -8,-2.3 -2,-0.4 2,-0.2 -0.933 30.9 146.4-110.0 138.9 35.3 14.8 39.4 37 54 A S E - M 0 86C 0 49,-2.7 49,-1.8 -2,-0.4 2,-0.3 -0.763 50.6 -66.1-147.9-165.6 37.5 17.2 41.4 38 55 A A > - 0 0 0 -12,-0.4 3,-1.6 47,-0.2 47,-0.3 -0.719 29.0-131.8 -96.8 148.3 36.9 19.6 44.4 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.2 1,-0.3 -1,-0.1 0.856 108.0 64.4 -59.8 -34.7 34.7 22.7 44.3 40 57 A H G 3 S+ 0 0 66 1,-0.3 -1,-0.3 41,-0.1 137,-0.1 0.568 95.4 62.9 -71.1 -2.7 37.5 24.8 46.0 41 58 A b G < S+ 0 0 3 -3,-1.6 -1,-0.3 2,-0.0 -2,-0.2 0.363 75.1 135.3 -94.9 -2.1 39.5 24.0 42.7 42 59 A Y < + 0 0 135 -3,-2.2 2,-0.3 -4,-0.1 -3,-0.0 -0.270 20.1 148.5 -46.4 135.2 36.9 26.0 40.6 43 60 A K - 0 0 63 3,-0.0 3,-0.3 0, 0.0 2,-0.3 -0.932 47.2-114.2-157.7 159.8 38.5 28.3 38.0 44 61 A S S S+ 0 0 108 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.715 96.8 36.9 -92.3 148.0 37.4 29.5 34.5 45 62 A G S S+ 0 0 63 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.885 75.7 170.3 83.2 38.0 39.8 28.2 31.7 46 63 A I - 0 0 9 -3,-0.3 21,-2.0 -26,-0.1 2,-0.4 -0.606 19.3-165.0 -87.2 139.2 40.7 24.6 32.8 47 64 A Q E -KN 19 66C 49 -28,-2.4 -28,-3.2 -2,-0.3 2,-0.5 -0.982 16.6-141.2-118.7 134.8 42.6 22.1 30.7 48 65 A V E -KN 18 65C 0 17,-3.0 17,-2.7 -2,-0.4 2,-0.6 -0.839 10.8-156.6 -98.0 128.0 42.5 18.6 31.9 49 66 A R E -KN 17 64C 51 -32,-2.7 -32,-2.8 -2,-0.5 2,-0.2 -0.960 13.5-175.3-116.5 113.8 45.8 16.7 31.5 50 67 A L E + N 0 63C 3 13,-2.9 13,-2.1 -2,-0.6 -34,-0.1 -0.700 61.0 31.8 -97.6 153.9 45.3 12.9 31.4 51 69 A G S S+ 0 0 4 -36,-0.5 10,-0.3 -38,-0.3 2,-0.2 0.683 84.6 154.7 77.0 15.9 48.2 10.2 31.2 52 70 A E + 0 0 12 -37,-0.4 -42,-0.4 -3,-0.2 -1,-0.2 -0.519 23.2 148.4 -82.2 140.5 50.6 12.3 33.1 53 71 A D S S+ 0 0 14 1,-0.5 2,-0.7 4,-0.3 -1,-0.2 0.314 81.3 31.3-122.2 -73.3 53.5 11.3 35.2 54 72 A N S > S- 0 0 29 80,-0.2 3,-0.9 3,-0.2 -1,-0.5 -0.726 72.1-162.0 -78.9 116.0 56.1 14.1 35.0 55 73 A I T 3 S+ 0 0 30 78,-2.7 -1,-0.2 -2,-0.7 79,-0.1 0.637 86.9 52.8 -79.2 -4.4 54.0 17.3 34.5 56 74 A N T 3 S+ 0 0 115 77,-0.4 2,-0.4 1,-0.1 -1,-0.2 0.448 105.5 57.4-102.4 -4.3 56.9 19.3 33.2 57 75 A V S < S- 0 0 71 -3,-0.9 2,-0.6 76,-0.2 -4,-0.3 -0.993 77.3-132.8-128.8 129.4 58.0 16.8 30.5 58 76 A V + 0 0 111 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.741 32.2 175.7 -76.9 116.3 55.8 15.5 27.5 59 77 A E - 0 0 97 -2,-0.6 -1,-0.2 -5,-0.2 -7,-0.0 0.377 51.0 -96.7-110.0 -2.3 56.6 11.7 27.9 60 78 A G S S+ 0 0 59 2,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.183 105.8 76.5 107.4 -18.6 54.4 10.3 25.3 61 79 A N + 0 0 61 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.453 65.9 114.7-110.8 10.9 51.2 9.2 27.1 62 80 A E - 0 0 30 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.3 -0.410 43.1-164.1 -82.3 151.6 49.4 12.4 27.8 63 81 A Q E -N 50 0C 36 -13,-2.1 -13,-2.9 -2,-0.1 2,-0.5 -0.999 8.7-161.7-127.1 125.4 46.0 13.7 26.5 64 82 A F E +N 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.932 19.8 168.5-108.6 119.0 45.4 17.5 27.0 65 83 A I E -N 48 0C 21 -17,-2.7 -17,-3.0 -2,-0.5 2,-0.1 -0.996 29.6-126.2-141.6 130.9 41.7 18.3 26.7 66 84 A S E -N 47 0C 44 -2,-0.4 25,-3.1 -19,-0.2 26,-0.3 -0.489 26.8-112.7 -75.9 149.8 39.8 21.4 27.5 67 85 A A E -O 90 0C 28 -21,-2.0 23,-0.3 23,-0.2 3,-0.1 -0.536 21.5-168.9 -76.6 136.1 36.8 21.5 29.8 68 86 A S E S+ 0 0 68 21,-3.1 2,-0.3 1,-0.4 22,-0.2 0.616 74.0 5.4 -95.5 -27.2 33.5 22.4 28.0 69 87 A K E -O 89 0C 85 20,-1.2 20,-2.7 2,-0.0 -1,-0.4 -0.985 57.2-156.9-155.8 151.6 31.6 22.9 31.3 70 88 A S E -O 88 0C 42 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.995 8.4-167.2-126.4 134.8 32.2 22.9 35.0 71 89 A I E -O 87 0C 36 16,-2.8 16,-2.2 -2,-0.4 2,-0.3 -0.964 6.9-159.1-128.4 105.2 29.3 22.2 37.6 72 90 A V E -O 86 0C 49 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.621 42.6 -86.3 -81.3 145.4 30.1 23.1 41.2 73 91 A H > - 0 0 20 12,-2.2 3,-2.0 10,-0.3 -1,-0.1 -0.286 36.2-122.9 -52.3 133.2 27.8 21.3 43.7 74 92 A P T 3 S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.754 109.4 38.9 -48.9 -28.2 24.5 23.3 44.3 75 93 A S T 3 S+ 0 0 71 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.184 77.9 141.9-113.4 19.1 25.2 23.5 48.1 76 94 A Y < - 0 0 56 -3,-2.0 2,-0.6 7,-0.1 7,-0.2 -0.396 34.9-159.0 -57.5 135.2 29.0 24.0 48.2 77 95 A N > - 0 0 67 5,-2.0 4,-2.3 1,-0.1 5,-0.4 -0.961 5.7-160.9-120.9 111.2 29.8 26.5 51.0 78 96 A S T 4 S+ 0 0 76 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.689 88.7 53.9 -71.1 -14.8 33.2 28.0 50.4 79 97 A N T 4 S+ 0 0 149 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.880 122.9 24.6 -84.8 -37.0 33.6 29.0 54.1 80 98 A T T 4 S- 0 0 70 -3,-0.2 -2,-0.2 2,-0.1 3,-0.1 0.597 95.8-133.2 -97.9 -13.1 33.0 25.6 55.6 81 99 A L >< + 0 0 30 -4,-2.3 3,-0.7 1,-0.3 -3,-0.2 0.612 49.7 158.5 60.3 22.6 34.1 23.6 52.6 82 100 A N T 3 + 0 0 35 -5,-0.4 -5,-2.0 1,-0.2 -1,-0.3 -0.502 64.5 16.0 -72.3 139.8 30.9 21.6 53.1 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-1.7 1,-0.2 -10,-0.3 0.885 80.9 177.6 60.8 45.3 29.9 19.7 49.8 84 102 A D < + 0 0 0 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.502 32.4 110.0 -79.4 82.0 33.3 20.3 48.2 85 103 A I - 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