==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-NOV-11 3UQO . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9434.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 61.0 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 . 71 31.8 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 . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.9 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 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 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 . 5 3 2 4 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 1 0 1 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 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 3 0, 0.0 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 116.0 -20.9 14.8 5.9 2 17 A V B +A 171 0A 10 169,-2.6 169,-1.5 1,-0.2 123,-0.2 -0.784 360.0 4.6 -90.5 136.6 -23.2 15.1 2.8 3 18 A G S S+ 0 0 46 121,-0.7 -1,-0.2 -2,-0.4 2,-0.1 0.797 102.7 121.4 62.1 31.4 -25.0 11.9 1.7 4 19 A G - 0 0 35 -3,-0.4 2,-0.3 120,-0.1 134,-0.2 -0.269 55.7-108.5-108.1-162.8 -23.8 9.8 4.6 5 20 A Y E -B 137 0B 93 132,-2.7 132,-3.3 -2,-0.1 2,-0.4 -0.900 33.9 -90.1-131.1 159.9 -25.5 7.9 7.4 6 21 A T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.553 35.9-150.1 -66.9 119.2 -26.0 8.1 11.2 7 22 A a - 0 0 19 128,-2.1 -1,-0.2 -2,-0.4 129,-0.1 0.917 34.7-114.8 -57.6 -46.5 -23.0 6.3 12.6 8 23 A G > - 0 0 27 127,-0.5 3,-2.0 -3,-0.1 4,-0.2 0.059 48.9 -56.7 104.5 136.2 -24.7 5.1 15.8 9 24 A A T 3 S- 0 0 52 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.127 118.3 -10.6 -52.3 124.8 -23.6 6.3 19.2 10 25 A N T 3 S+ 0 0 31 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.667 89.3 129.0 64.1 19.3 -20.0 5.7 20.0 11 26 A T S < S+ 0 0 83 -3,-2.0 -1,-0.1 1,-0.3 -2,-0.1 0.559 77.5 46.5 -78.7 -8.4 -19.4 3.5 17.0 12 27 A V S > S+ 0 0 5 -4,-0.2 3,-2.3 87,-0.1 -1,-0.3 -0.676 74.6 174.9-130.2 72.2 -16.4 5.6 16.1 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.3 0, 0.0 38,-0.3 0.550 74.1 56.8 -71.8 -8.7 -14.8 5.8 19.6 14 29 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.3 88,-0.1 2,-0.2 0.502 80.1 111.9 -93.4 -11.0 -11.7 7.7 18.4 15 30 A Q E < -G 28 0C 6 -3,-2.3 36,-0.5 13,-0.2 37,-0.4 -0.454 50.0-170.6 -63.4 127.6 -13.8 10.6 16.9 16 31 A V E -G 27 0C 0 11,-2.4 11,-1.6 -2,-0.2 2,-0.5 -0.922 16.7-142.3-125.3 146.5 -13.3 13.7 18.9 17 32 A S E -GH 26 49C 1 32,-2.1 32,-2.5 -2,-0.4 2,-0.5 -0.946 11.5-145.7-106.8 130.2 -15.1 17.1 18.8 18 33 A L E -GH 25 48C 0 7,-3.5 6,-2.3 -2,-0.5 7,-1.1 -0.825 22.5-170.4 -94.7 127.8 -13.1 20.3 19.2 19 34 A N E +GH 23 47C 22 28,-2.3 28,-2.3 -2,-0.5 4,-0.2 -0.976 30.7 168.0-126.8 126.9 -15.1 22.9 21.1 20 37 A S S S- 0 0 34 2,-2.0 3,-0.1 -2,-0.4 26,-0.1 -0.322 98.0 -48.4-120.6 48.6 -14.5 26.6 21.7 21 38 A G S S+ 0 0 70 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.148 140.5 33.1 101.0 -16.7 -18.0 27.3 23.0 22 39 A Y S S- 0 0 134 -4,-0.0 -2,-2.0 0, 0.0 2,-0.3 -0.958 102.3 -84.9-156.6 158.6 -19.3 25.5 20.0 23 40 A H E +G 19 0C 34 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.581 51.9 157.3 -68.7 131.4 -18.2 22.5 17.8 24 41 A F E + 0 0 32 -6,-2.3 2,-0.3 1,-0.4 151,-0.2 0.531 58.2 7.3-130.1 -21.0 -15.7 23.8 15.2 25 42 A b E -G 18 0C 8 -7,-1.1 -7,-3.5 151,-0.1 -1,-0.4 -0.994 61.4-120.9-158.4 160.3 -13.6 20.8 14.2 26 43 A G E -G 17 0C 1 151,-2.7 12,-0.4 -2,-0.3 2,-0.3 -0.507 27.4-179.2 -93.5 167.7 -13.1 17.1 14.5 27 44 A G E -G 16 0C 0 -11,-1.6 -11,-2.4 -2,-0.2 2,-0.4 -0.947 21.7-122.4-153.6 173.2 -10.1 15.2 15.8 28 45 A S E -GI 15 36C 0 8,-2.3 8,-2.5 -2,-0.3 2,-0.6 -0.992 18.3-130.9-127.1 131.8 -8.8 11.7 16.4 29 46 A L E + I 0 35C 0 -15,-2.3 74,-2.6 -2,-0.4 6,-0.2 -0.673 28.8 170.8 -77.1 120.0 -7.6 10.2 19.6 30 47 A I E - 0 0 19 4,-2.5 2,-0.3 -2,-0.6 -1,-0.2 0.657 68.4 -7.8-109.5 -18.6 -4.3 8.5 19.0 31 48 A N E > S- I 0 34C 51 3,-1.4 3,-0.8 70,-0.1 -1,-0.4 -0.939 87.4 -80.8-156.7-178.0 -3.4 7.9 22.6 32 49 A S T 3 S+ 0 0 43 -2,-0.3 62,-3.7 1,-0.2 60,-0.1 0.679 128.4 28.2 -60.0 -17.0 -4.8 8.7 26.1 33 50 A Q T 3 S+ 0 0 64 60,-0.2 57,-2.4 1,-0.1 2,-0.4 0.439 110.4 68.7-123.2 -2.3 -3.1 12.2 26.0 34 51 A W E < -IJ 31 89C 7 -3,-0.8 -4,-2.5 55,-0.2 -3,-1.4 -0.978 48.5-169.3-134.0 133.3 -2.9 13.2 22.3 35 52 A V E -IJ 29 88C 0 53,-3.0 53,-3.0 -2,-0.4 2,-0.5 -0.905 13.7-146.8-113.6 143.2 -5.3 14.2 19.6 36 53 A V E +IJ 28 87C 1 -8,-2.5 -8,-2.3 -2,-0.4 2,-0.2 -0.926 33.4 149.9-106.0 131.8 -4.4 14.6 15.9 37 54 A S E - J 0 86C 0 49,-3.5 49,-2.6 -2,-0.5 2,-0.4 -0.754 47.1 -68.2-143.5-166.6 -6.3 17.2 14.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.753 29.0-136.6 -97.0 138.2 -5.9 19.6 11.1 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-2.5 1,-0.3 -1,-0.1 0.894 106.0 61.7 -52.5 -44.8 -3.6 22.5 11.2 40 57 A H G 3 S+ 0 0 46 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.638 96.1 63.3 -64.1 -9.1 -6.3 24.8 9.6 41 58 A b G < S+ 0 0 5 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.532 75.8 130.6 -86.5 -8.3 -8.3 24.0 12.7 42 59 A Y < + 0 0 133 -3,-2.5 2,-0.3 -4,-0.2 -3,-0.0 -0.087 21.6 140.1 -51.2 140.5 -5.9 25.7 15.1 43 60 A K - 0 0 52 3,-0.0 3,-0.4 0, 0.0 2,-0.1 -0.912 49.4 -98.9-169.3 162.4 -7.2 28.2 17.6 44 61 A S S S+ 0 0 100 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.430 96.8 32.9 -82.1 158.2 -6.6 29.1 21.2 45 62 A G S S+ 0 0 62 1,-0.2 2,-0.3 -2,-0.1 -1,-0.2 0.852 75.8 172.7 69.6 39.8 -8.8 27.8 24.0 46 63 A I - 0 0 7 -3,-0.4 21,-1.9 -26,-0.1 2,-0.5 -0.619 19.1-160.4 -82.3 136.3 -9.8 24.4 22.6 47 64 A Q E -HK 19 66C 54 -28,-2.3 -28,-2.3 -2,-0.3 2,-0.5 -0.979 14.2-140.5-114.7 123.7 -11.7 21.9 24.7 48 65 A V E -HK 18 65C 0 17,-3.1 17,-3.0 -2,-0.5 2,-0.6 -0.701 13.0-158.3 -85.7 127.3 -11.5 18.3 23.5 49 66 A R E -HK 17 64C 52 -32,-2.5 -32,-2.1 -2,-0.5 3,-0.4 -0.920 11.5-172.3-112.3 112.2 -14.8 16.4 23.8 50 67 A L E + K 0 63C 1 13,-3.7 13,-1.9 -2,-0.6 -34,-0.1 -0.664 61.6 24.8-101.5 152.8 -14.5 12.6 23.9 51 69 A G S S+ 0 0 7 -36,-0.5 2,-0.3 -38,-0.3 10,-0.3 0.729 83.7 157.2 73.2 23.8 -17.2 10.0 23.8 52 70 A E + 0 0 12 -37,-0.4 -42,-0.3 -3,-0.4 -1,-0.2 -0.584 21.6 151.0 -84.8 137.8 -19.7 12.2 21.9 53 71 A D S S+ 0 0 12 1,-0.4 2,-0.8 -2,-0.3 -1,-0.2 0.386 81.8 29.4-112.7 -82.3 -22.6 11.3 19.8 54 72 A N S > S- 0 0 27 80,-0.2 3,-1.1 1,-0.1 -1,-0.4 -0.662 73.8-161.7 -73.5 111.9 -25.2 14.1 20.1 55 73 A I T 3 S+ 0 0 30 78,-2.6 -1,-0.1 -2,-0.8 79,-0.1 0.491 84.3 54.5 -78.8 -1.0 -23.0 17.1 20.7 56 74 A N T 3 S+ 0 0 121 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.382 104.3 57.5-106.7 -1.7 -25.8 19.3 22.1 57 75 A V S < S- 0 0 73 -3,-1.1 2,-0.8 76,-0.2 -4,-0.2 -0.991 81.1-121.9-136.7 129.1 -27.0 16.9 24.8 58 76 A V + 0 0 122 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.583 37.4 172.2 -66.3 106.7 -25.2 15.3 27.8 59 77 A E - 0 0 97 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.640 50.1-101.9 -99.7 -18.0 -25.8 11.6 26.9 60 78 A G S S+ 0 0 57 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.178 103.3 73.1 124.9 -15.3 -23.6 10.0 29.6 61 79 A N + 0 0 61 -10,-0.3 -9,-0.1 38,-0.0 38,-0.1 0.348 65.7 124.4-113.0 10.6 -20.4 8.9 28.0 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.313 37.0-169.9 -67.7 147.9 -18.6 12.2 27.4 63 81 A Q E -K 50 0C 36 -13,-1.9 -13,-3.7 2,-0.0 2,-0.5 -0.963 8.8-164.4-128.4 121.7 -15.2 13.2 28.7 64 82 A F E +K 49 0C 77 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.939 14.5 173.2-107.4 125.9 -14.4 17.0 28.2 65 83 A I E -K 48 0C 13 -17,-3.0 -17,-3.1 -2,-0.5 2,-0.1 -0.995 27.7-124.1-137.4 134.3 -10.7 17.8 28.6 66 84 A S E -K 47 0C 56 -2,-0.4 25,-3.0 -19,-0.2 26,-0.3 -0.454 28.5-115.1 -74.3 149.9 -8.8 21.1 28.0 67 85 A A E -L 90 0C 27 -21,-1.9 23,-0.3 23,-0.2 3,-0.1 -0.658 24.0-171.1 -80.6 138.4 -5.9 21.3 25.6 68 86 A S E S+ 0 0 72 21,-2.6 2,-0.3 1,-0.4 22,-0.2 0.668 71.5 4.9-101.1 -26.1 -2.6 22.0 27.3 69 87 A K E -L 89 0C 94 20,-1.0 20,-2.3 2,-0.0 2,-0.4 -0.991 59.1-156.7-153.6 146.5 -0.5 22.5 24.2 70 88 A S E -L 88 0C 42 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.989 7.1-165.9-122.8 144.0 -1.1 22.7 20.5 71 89 A I E -L 87 0C 36 16,-3.0 16,-2.4 -2,-0.4 2,-0.2 -0.913 4.2-161.4-129.6 105.9 1.6 22.0 17.9 72 90 A V E -L 86 0C 50 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.587 42.1 -90.5 -75.9 145.8 0.9 22.9 14.4 73 91 A H > - 0 0 23 12,-2.0 3,-1.8 10,-0.3 -1,-0.1 -0.361 35.4-121.5 -58.4 138.3 3.2 21.2 11.9 74 92 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.758 109.8 41.1 -47.2 -35.2 6.4 23.3 11.3 75 93 A S T 3 S+ 0 0 67 8,-0.1 2,-0.1 2,-0.1 7,-0.1 0.292 75.0 140.6-108.2 8.5 5.7 23.5 7.6 76 94 A Y < - 0 0 51 -3,-1.8 2,-0.5 9,-0.1 7,-0.2 -0.339 30.4-170.1 -57.4 125.0 1.9 24.1 7.5 77 95 A N B >>> -M 82 0D 65 5,-2.0 4,-2.6 1,-0.1 3,-1.1 -0.946 14.5-164.9-124.8 108.1 1.3 26.6 4.8 78 96 A S T 345S+ 0 0 80 -2,-0.5 -1,-0.1 1,-0.3 -2,-0.1 0.525 87.6 61.0 -71.0 -10.1 -2.2 28.0 4.6 79 97 A E T 345S+ 0 0 178 1,-0.1 -1,-0.3 3,-0.1 -2,-0.0 0.721 123.6 21.8 -85.7 -20.8 -1.8 29.4 1.1 80 98 A T T <45S- 0 0 60 -3,-1.1 -2,-0.2 2,-0.1 77,-0.2 0.567 96.3-133.6-115.5 -18.4 -1.1 25.9 -0.2 81 99 A Y T ><5 + 0 0 70 -4,-2.6 3,-0.7 1,-0.3 -3,-0.2 0.571 51.8 157.1 67.0 13.6 -2.8 23.9 2.6 82 100 A N B 3 < +M 77 0D 35 -5,-0.9 -5,-2.0 1,-0.2 -1,-0.3 -0.476 58.6 14.4 -71.8 137.0 0.3 21.8 2.5 83 101 A N T 3 S- 0 0 21 -7,-0.2 2,-2.1 -2,-0.2 -10,-0.3 0.905 76.4-178.2 67.3 44.5 1.1 19.8 5.7 84 102 A D < + 0 0 0 -3,-0.7 2,-0.4 75,-0.2 123,-0.2 -0.429 35.6 114.6 -78.3 72.3 -2.4 20.3 7.2 85 103 A I + 0 0 0 -2,-2.1 -12,-2.0 -47,-0.3 2,-0.3 -0.999 36.0 178.1-145.7 136.6 -1.8 18.5 10.5 86 104 A M E -JL 37 72C 0 -49,-2.6 -49,-3.5 -2,-0.4 2,-0.4 -0.996 17.6-143.2-139.4 143.6 -1.8 19.6 14.1 87 105 A L E -JL 36 71C 0 -16,-2.4 -16,-3.0 -2,-0.3 2,-0.4 -0.865 12.4-163.6-102.8 140.3 -1.3 17.7 17.4 88 106 A I E -JL 35 70C 0 -53,-3.0 -53,-3.0 -2,-0.4 2,-0.4 -0.990 6.9-150.8-122.8 127.4 -3.2 18.6 20.6 89 107 A K E -JL 34 69C 41 -20,-2.3 -21,-2.6 -2,-0.4 -20,-1.0 -0.812 17.5-130.0 -96.4 140.4 -2.1 17.4 24.0 90 108 A L E - 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