==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-FEB-96 1JRT . COMPND 2 MOLECULE: TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR I.V.KURINOV,R.W.HARRISON . 226 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9064.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 61.1 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 . 72 31.9 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 . 13 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.6 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 . 4 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 0 1 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,-0.4 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 129.3 38.3 37.7 42.9 2 17 A V B +A 171 0A 10 169,-3.0 169,-1.8 1,-0.2 123,-0.1 -0.898 360.0 4.7-103.8 132.3 39.4 39.7 39.8 3 18 A G S S+ 0 0 43 121,-0.5 -1,-0.2 -2,-0.4 169,-0.1 0.688 101.3 120.2 72.0 21.5 37.4 42.8 39.0 4 19 A G - 0 0 31 -3,-0.2 2,-0.3 167,-0.1 134,-0.2 -0.072 56.9-116.8 -98.0-155.6 35.2 42.6 42.1 5 20 A Y E -B 137 0B 117 132,-2.3 132,-2.8 -3,-0.1 2,-0.3 -0.947 35.9 -83.8-139.5 160.6 34.7 45.1 45.0 6 21 A T E -B 136 0B 72 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.516 37.7-149.6 -65.9 124.2 35.4 45.1 48.8 7 22 A a - 0 0 17 128,-2.1 -1,-0.2 -2,-0.3 129,-0.1 0.899 35.8-115.8 -64.1 -43.1 32.3 43.4 50.3 8 23 A G > - 0 0 25 127,-0.5 3,-2.1 4,-0.0 4,-0.3 0.013 47.4 -48.4 105.8 140.2 32.4 45.3 53.6 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.141 119.8 -17.1 -48.8 113.0 32.9 43.9 57.0 10 25 A N T 3 S+ 0 0 28 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.729 89.5 130.5 59.7 35.6 30.8 40.9 57.7 11 26 A T S < S+ 0 0 80 -3,-2.1 -2,-0.1 1,-0.2 -1,-0.1 0.544 76.1 48.6 -87.0 -9.7 28.3 41.5 54.8 12 27 A V S > S+ 0 0 7 -4,-0.3 3,-2.1 87,-0.1 -1,-0.2 -0.641 73.9 173.6-127.5 73.9 28.8 37.9 53.7 13 28 A P T 3 S+ 0 0 34 0, 0.0 88,-1.6 0, 0.0 38,-0.3 0.607 70.2 58.9 -72.0 -8.3 28.2 36.3 57.1 14 29 A Y T 3 S+ 0 0 23 86,-0.2 15,-2.4 88,-0.1 2,-0.3 0.515 79.7 109.9 -93.8 -5.6 28.3 32.7 55.8 15 30 A Q E < -K 28 0C 8 -3,-2.1 36,-0.5 13,-0.2 37,-0.3 -0.543 48.0-172.0 -73.5 129.1 31.8 32.9 54.3 16 31 A V E -K 27 0C 0 11,-2.4 11,-1.0 -2,-0.3 2,-0.5 -0.855 17.6-140.6-117.7 156.2 34.5 31.0 56.2 17 32 A S E -KL 26 49C 1 32,-2.3 32,-2.7 -2,-0.3 2,-0.5 -0.977 14.5-143.8-109.0 127.8 38.3 31.0 55.7 18 33 A L E -KL 25 48C 0 7,-3.1 6,-2.4 -2,-0.5 7,-1.0 -0.838 25.7-170.0 -89.9 128.4 39.9 27.5 56.0 19 34 A N E +KL 23 47C 22 28,-3.0 28,-2.5 -2,-0.5 4,-0.2 -0.945 32.5 168.5-126.4 135.1 43.3 28.0 57.6 20 37 A S S S- 0 0 33 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.279 97.8 -45.5-135.5 47.9 46.3 25.7 58.1 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.166 140.2 29.5 106.0 -11.4 48.7 28.4 59.3 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-2.3 0, 0.0 2,-0.2 -0.924 101.9 -81.5-168.8 156.8 47.5 30.6 56.4 23 40 A H E +K 19 0C 33 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.552 52.4 157.5 -66.5 131.9 44.3 31.1 54.4 24 41 A F E + 0 0 32 -6,-2.4 2,-0.3 1,-0.5 151,-0.2 0.542 59.0 3.5-130.4 -19.4 44.1 28.4 51.7 25 42 A b E -K 18 0C 7 -7,-1.0 -7,-3.1 151,-0.1 -1,-0.5 -0.971 61.8-127.4-160.2 157.5 40.4 28.0 50.7 26 43 A G E +K 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.393 26.1 179.1 -96.7-174.0 37.0 29.5 51.5 27 44 A G E -K 16 0C 0 -11,-1.0 -11,-2.4 -2,-0.2 2,-0.4 -0.942 24.7-112.3-173.9 173.2 33.8 27.5 52.5 28 45 A S E -KM 15 36C 0 8,-2.4 8,-1.9 -2,-0.3 2,-0.5 -0.978 19.9-129.0-124.9 136.6 30.2 28.2 53.5 29 46 A L E + M 0 35C 1 -15,-2.4 74,-2.4 -2,-0.4 6,-0.2 -0.704 27.2 175.7 -83.3 124.0 28.6 27.8 56.9 30 47 A I E - 0 0 18 4,-2.6 2,-0.3 -2,-0.5 -1,-0.2 0.587 67.1 -16.6-107.5 -12.2 25.4 25.7 56.4 31 48 A N E > S- M 0 34C 49 3,-1.1 3,-0.9 70,-0.1 -1,-0.4 -0.926 89.4 -74.6-169.6 180.0 24.4 25.3 60.1 32 49 A S T 3 S+ 0 0 37 -2,-0.3 62,-2.6 1,-0.2 60,-0.1 0.731 128.5 32.3 -65.5 -16.9 26.1 25.8 63.4 33 50 A Q T 3 S+ 0 0 86 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.530 109.9 66.6-110.9 -3.9 28.2 22.6 63.2 34 51 A W E < -MN 31 89C 5 -3,-0.9 -4,-2.6 55,-0.2 -3,-1.1 -0.946 45.3-176.9-136.6 139.0 28.9 22.1 59.4 35 52 A V E -MN 29 88C 0 53,-2.7 53,-2.6 -2,-0.4 2,-0.4 -0.931 13.8-152.2-122.2 142.7 30.8 23.8 56.6 36 53 A V E +MN 28 87C 0 -8,-1.9 -8,-2.4 -2,-0.3 2,-0.2 -0.959 26.7 153.0-118.1 142.5 30.9 22.8 52.9 37 54 A S E - N 0 86C 0 49,-2.3 49,-2.1 -2,-0.4 2,-0.4 -0.746 50.9 -64.5-141.0-166.8 33.8 23.5 50.7 38 55 A A > - 0 0 0 -12,-0.4 3,-1.9 47,-0.3 47,-0.3 -0.734 38.3-130.5 -89.4 140.6 35.5 22.0 47.6 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-1.8 1,-0.3 -1,-0.1 0.826 107.1 64.1 -60.4 -28.1 36.9 18.5 47.9 40 57 A H G 3 S+ 0 0 42 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.579 91.8 66.3 -74.5 -6.7 40.2 19.6 46.3 41 58 A b G < S+ 0 0 4 -3,-1.9 -1,-0.3 -15,-0.0 -2,-0.2 0.484 76.4 134.0 -85.1 -5.2 40.6 21.9 49.4 42 59 A Y < + 0 0 130 -3,-1.8 2,-0.3 -4,-0.2 -3,-0.0 -0.173 18.4 142.7 -54.9 136.7 41.0 18.8 51.6 43 60 A K - 0 0 58 3,-0.0 3,-0.3 0, 0.0 2,-0.2 -0.923 47.8-118.2-160.8 154.3 43.8 18.7 54.1 44 61 A S S S+ 0 0 103 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.668 95.2 47.6 -93.0 158.6 44.1 17.4 57.7 45 62 A G S S+ 0 0 69 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.864 75.8 164.9 78.7 38.4 44.7 20.1 60.3 46 63 A I - 0 0 8 -3,-0.3 21,-2.1 21,-0.1 2,-0.5 -0.718 23.7-165.0 -92.1 133.1 42.1 22.6 59.2 47 64 A Q E -LO 19 66C 52 -28,-2.5 -28,-3.0 -2,-0.4 2,-0.5 -0.971 15.4-143.4-110.5 131.5 41.0 25.4 61.4 48 64AA V E -LO 18 65C 0 17,-2.9 17,-2.7 -2,-0.5 2,-0.6 -0.828 11.8-158.5 -94.2 127.1 37.8 27.1 60.3 49 65 A R E -LO 17 64C 51 -32,-2.7 -32,-2.3 -2,-0.5 3,-0.3 -0.933 12.5-177.2-115.1 118.7 37.7 30.9 60.8 50 66 A L E + O 0 63C 2 13,-3.0 13,-1.9 -2,-0.6 -34,-0.1 -0.720 60.5 34.2-106.4 159.9 34.3 32.5 60.9 51 69 A G S S+ 0 0 6 -36,-0.5 10,-0.3 -38,-0.3 -1,-0.2 0.629 83.9 154.1 72.0 12.8 33.3 36.2 61.3 52 70 A E + 0 0 11 -37,-0.3 -42,-0.3 -3,-0.3 -1,-0.2 -0.417 21.6 149.4 -76.1 139.0 36.4 37.2 59.2 53 71 A D S S+ 0 0 14 1,-0.5 2,-0.7 4,-0.3 82,-0.2 0.304 81.3 30.5-124.8 -74.8 36.8 40.3 57.2 54 72 A N S > S- 0 0 31 80,-0.2 3,-0.9 3,-0.2 -1,-0.5 -0.758 72.9-161.0 -79.9 117.1 40.6 41.2 57.3 55 73 A I T 3 S+ 0 0 33 78,-2.4 -1,-0.1 -2,-0.7 79,-0.1 0.515 87.1 52.2 -78.6 -3.8 42.2 37.7 57.6 56 74 A N T 3 S+ 0 0 116 77,-0.3 2,-0.4 1,-0.1 -1,-0.2 0.437 105.4 57.7-104.2 -4.3 45.4 39.3 58.9 57 75 A V S < S- 0 0 73 -3,-0.9 2,-0.8 76,-0.2 -4,-0.3 -0.988 77.2-131.1-132.5 133.4 43.9 41.4 61.7 58 76 A V + 0 0 114 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.813 31.7 173.2 -85.0 112.9 41.9 40.3 64.6 59 77 A E - 0 0 99 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.440 50.9-101.0-107.0 -7.3 39.0 42.8 64.4 60 78 A G S S+ 0 0 57 -3,-0.1 -8,-0.1 0, 0.0 -2,-0.1 0.055 102.1 79.4 113.5 -25.3 36.9 41.3 67.1 61 79 A N + 0 0 64 -10,-0.3 2,-0.1 2,-0.0 -9,-0.1 0.389 65.4 120.1-101.4 12.1 34.1 39.2 65.5 62 80 A E - 0 0 32 -11,-0.1 2,-0.4 -13,-0.0 -11,-0.2 -0.389 40.8-168.3 -75.8 150.5 36.0 36.1 64.7 63 81 A Q E -O 50 0C 34 -13,-1.9 -13,-3.0 -2,-0.1 2,-0.6 -0.999 8.5-162.7-130.0 125.0 35.4 32.6 65.9 64 82 A F E +O 49 0C 79 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.968 16.8 173.5-114.0 115.3 38.3 30.1 65.2 65 83 A I E -O 48 0C 16 -17,-2.7 -17,-2.9 -2,-0.6 2,-0.1 -0.988 27.6-124.9-127.2 130.6 37.1 26.5 65.5 66 84 A S E -O 47 0C 55 -2,-0.4 25,-2.9 -19,-0.2 2,-0.3 -0.413 26.4-117.9 -68.6 148.7 39.0 23.2 64.7 67 85 A A E -P 90 0C 20 -21,-2.1 23,-0.3 23,-0.2 -22,-0.1 -0.655 24.6-173.1 -78.3 140.9 37.5 20.8 62.3 68 86 A S E S+ 0 0 59 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.621 71.0 14.8-108.2 -16.9 36.8 17.3 63.9 69 87 A K E -P 89 0C 84 20,-1.1 20,-3.0 2,-0.0 2,-0.4 -0.969 58.8-163.9-158.8 135.3 35.8 15.4 60.7 70 88 A S E -P 88 0C 42 -2,-0.3 2,-0.4 18,-0.2 18,-0.2 -0.975 6.1-169.5-119.7 138.0 36.1 16.0 57.0 71 89 A I E -P 87 0C 35 16,-3.1 16,-2.6 -2,-0.4 2,-0.2 -0.919 6.2-159.8-132.0 109.4 34.1 14.0 54.4 72 90 A V E -P 86 0C 48 -2,-0.4 14,-0.2 14,-0.2 12,-0.1 -0.599 43.6 -84.3 -79.5 147.8 35.0 14.3 50.7 73 91 A H > - 0 0 24 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.235 36.8-124.0 -52.2 138.7 32.2 13.3 48.3 74 92 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.853 109.9 40.6 -59.2 -30.6 32.3 9.4 47.7 75 93 A S T 3 S+ 0 0 69 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.125 77.6 144.3-105.4 26.9 32.6 10.0 43.9 76 94 A Y < - 0 0 58 -3,-1.9 2,-0.5 9,-0.1 7,-0.2 -0.440 32.3-161.3 -66.5 134.0 35.1 12.9 43.8 77 95 A N B >> -Q 82 0D 58 5,-2.2 4,-2.3 -2,-0.1 5,-0.5 -0.966 9.5-166.0-117.0 110.9 37.4 12.5 40.8 78 96 A S T 45S+ 0 0 76 -2,-0.5 -1,-0.1 1,-0.2 -2,-0.0 0.680 88.2 56.2 -72.9 -15.4 40.6 14.6 41.1 79 97 A N T 45S+ 0 0 137 1,-0.1 -1,-0.2 3,-0.1 -3,-0.0 0.960 123.3 21.9 -79.3 -51.1 41.4 14.1 37.5 80 98 A T T 45S- 0 0 67 2,-0.1 -2,-0.2 76,-0.0 -1,-0.1 0.617 95.4-132.1 -86.9 -14.5 38.0 15.4 36.1 81 99 A L T ><5 + 0 0 7 -4,-2.3 3,-0.9 1,-0.3 2,-0.2 0.646 51.9 155.9 62.9 19.2 37.1 17.6 39.2 82 100 A N B 3 < +Q 77 0D 36 -5,-0.5 -5,-2.2 1,-0.2 -1,-0.3 -0.566 63.4 16.9 -71.3 138.0 33.7 16.0 39.0 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-1.9 -2,-0.2 -10,-0.3 0.857 78.1 176.6 64.8 43.7 31.9 16.0 42.4 84 102 A D < + 0 0 0 -3,-0.9 2,-0.3 75,-0.2 -1,-0.2 -0.495 35.2 108.7 -80.5 82.1 34.2 18.6 43.8 85 103 A I + 0 0 0 -2,-1.9 -12,-2.2 -47,-0.3 2,-0.3 -0.995 37.7 176.4-155.5 144.1 32.5 19.0 47.2 86 104 A M E -NP 37 72C 0 -49,-2.1 -49,-2.3 -2,-0.3 2,-0.4 -0.982 21.0-133.2-149.3 159.3 33.3 18.1 50.8 87 105 A L E -NP 36 71C 0 -16,-2.6 -16,-3.1 -2,-0.3 2,-0.4 -0.899 13.9-162.5-113.9 142.2 31.7 18.6 54.3 88 106 A I E -NP 35 70C 0 -53,-2.6 -53,-2.7 -2,-0.4 2,-0.4 -0.996 7.9-150.3-128.2 125.2 33.7 19.7 57.4 89 107 A K E -NP 34 69C 41 -20,-3.0 -21,-3.0 -2,-0.4 -20,-1.1 -0.817 17.8-130.4 -98.1 136.2 32.3 19.2 60.9 90 108 A L E - 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