==== 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 3UQV . 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) . 9544.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 61.9 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 . 3 1.3 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 . 1 0.4 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 8.1 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 . 13 5.8 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 . 4 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 3,-0.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 115.6 4.4 -18.7 3.0 2 17 A V B +A 171 0A 5 169,-3.3 169,-2.1 1,-0.2 123,-0.1 -0.786 360.0 12.6-100.7 139.8 2.3 -15.6 2.3 3 18 A G S S+ 0 0 38 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.709 103.7 118.6 72.1 21.3 -1.1 -15.0 3.9 4 19 A G - 0 0 34 -3,-0.4 2,-0.3 120,-0.1 134,-0.2 -0.319 56.8-116.4-108.0-169.5 -0.5 -17.8 6.3 5 20 A Y E -B 137 0B 93 132,-2.3 132,-2.8 -2,-0.1 2,-0.5 -0.884 34.5 -88.4-129.7 156.6 -0.3 -18.2 10.1 6 21 A T E -B 136 0B 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.586 39.1-151.8 -59.8 115.3 2.3 -19.3 12.7 7 22 A a - 0 0 17 128,-2.2 -1,-0.1 -2,-0.5 129,-0.1 0.788 36.9-105.9 -59.7 -38.6 1.8 -23.1 12.8 8 23 A G > - 0 0 25 127,-0.5 3,-2.4 4,-0.0 4,-0.4 0.144 49.9 -55.5 104.3 133.0 2.9 -23.7 16.4 9 24 A A T 3 S- 0 0 53 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.137 118.7 -18.0 -47.1 114.9 6.1 -25.2 17.7 10 25 A N T 3 S+ 0 0 18 42,-0.4 -1,-0.3 2,-0.1 43,-0.1 0.658 90.8 132.0 60.3 25.5 6.5 -28.7 16.1 11 26 A T S < S+ 0 0 88 -3,-2.4 -2,-0.1 1,-0.3 -1,-0.1 0.697 76.6 47.8 -76.6 -20.0 2.8 -29.0 15.1 12 27 A V S > S+ 0 0 6 -4,-0.4 3,-1.5 87,-0.1 -1,-0.3 -0.771 74.1 173.2-116.5 78.0 4.1 -30.1 11.6 13 28 A P T 3 S+ 0 0 30 0, 0.0 88,-1.9 0, 0.0 38,-0.3 0.469 72.1 60.7 -77.4 -3.0 6.7 -32.7 12.8 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.0 88,-0.1 89,-0.1 0.607 79.0 108.5 -93.8 -14.6 7.4 -34.0 9.2 15 30 A Q E < -J 28 0C 6 -3,-1.5 36,-0.4 13,-0.2 37,-0.4 -0.398 50.0-175.1 -64.1 132.0 8.6 -30.5 8.2 16 31 A V E -J 27 0C 2 11,-2.1 11,-2.0 -2,-0.1 2,-0.5 -0.946 17.6-142.0-129.2 145.5 12.3 -30.4 7.7 17 32 A S E -JK 26 49C 0 32,-1.8 32,-3.4 -2,-0.3 2,-0.6 -0.951 11.4-142.9-108.7 134.8 14.6 -27.5 6.9 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.1 -2,-0.5 7,-0.8 -0.866 22.3-163.8 -94.8 125.0 17.5 -28.0 4.5 19 34 A N E +JK 23 47C 14 28,-3.4 28,-2.0 -2,-0.6 4,-0.2 -0.936 28.0 171.4-117.7 121.3 20.5 -26.0 5.7 20 37 A S S S- 0 0 34 2,-2.3 3,-0.1 -2,-0.5 26,-0.1 -0.286 95.5 -50.1-112.4 46.6 23.6 -25.0 3.7 21 38 A G S S+ 0 0 72 26,-0.1 2,-0.3 0, 0.0 -2,-0.1 0.040 140.7 31.0 102.0 -19.5 25.0 -22.6 6.3 22 39 A Y S S- 0 0 142 -4,-0.1 -2,-2.3 0, 0.0 2,-0.0 -0.966 104.3 -79.7-158.1 154.3 21.5 -21.1 6.2 23 40 A H E +J 19 0C 32 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.338 54.0 154.4 -52.1 135.9 17.9 -22.3 5.6 24 41 A F E - 0 0 28 -6,-2.1 2,-0.3 1,-0.6 151,-0.2 0.489 58.7 -0.3-142.9 -9.8 17.3 -22.6 1.9 25 42 A b E -J 18 0C 8 -7,-0.8 -7,-3.0 151,-0.1 -1,-0.6 -0.946 62.5-127.7-173.3 161.2 14.5 -25.1 1.2 26 43 A G E -J 17 0C 1 151,-3.7 12,-0.5 -2,-0.3 2,-0.3 -0.708 21.0-173.0-114.9 171.5 12.2 -27.4 3.1 27 44 A G E -J 16 0C 0 -11,-2.0 -11,-2.1 -2,-0.2 2,-0.4 -0.917 22.3-115.4-145.1-175.2 11.5 -31.0 2.9 28 45 A S E -JL 15 36C 0 8,-3.1 8,-3.7 -2,-0.3 2,-0.5 -0.996 22.7-131.5-125.2 130.5 9.2 -33.7 4.2 29 46 A L E + L 0 35C 1 -15,-2.0 74,-2.5 -2,-0.4 6,-0.2 -0.628 26.1 174.0 -78.2 117.6 10.5 -36.8 6.2 30 47 A I E S- 0 0 18 4,-2.1 2,-0.3 -2,-0.5 5,-0.2 0.708 70.2 -6.1-101.2 -22.3 9.0 -40.0 4.8 31 48 A N E > S- L 0 34C 52 3,-1.5 3,-1.5 70,-0.1 -1,-0.4 -0.948 89.6 -80.2-159.3-179.7 10.9 -42.3 7.0 32 49 A S T 3 S+ 0 0 39 1,-0.3 62,-3.4 -2,-0.3 60,-0.1 0.577 127.5 25.0 -67.7 -13.4 13.6 -42.1 9.6 33 50 A Q T 3 S+ 0 0 57 60,-0.2 57,-2.3 1,-0.1 2,-0.4 0.388 111.1 74.6-124.7 0.0 16.4 -41.9 7.1 34 51 A W E < -LM 31 89C 11 -3,-1.5 -4,-2.1 55,-0.2 -3,-1.5 -0.957 51.2-171.8-124.0 130.8 14.7 -40.5 4.0 35 52 A V E -LM 29 88C 0 53,-2.8 53,-3.3 -2,-0.4 2,-0.4 -0.969 14.2-145.5-117.2 134.1 13.6 -36.9 3.3 36 53 A V E +LM 28 87C 0 -8,-3.7 -8,-3.1 -2,-0.4 2,-0.2 -0.821 35.5 141.5 -95.1 140.7 11.5 -35.9 0.2 37 54 A S E - M 0 86C 0 49,-2.4 49,-2.1 -2,-0.4 2,-0.4 -0.790 50.9 -62.8-155.0-167.3 12.2 -32.5 -1.3 38 55 A A > - 0 0 0 -12,-0.5 3,-1.6 47,-0.3 47,-0.3 -0.798 30.4-138.6 -94.9 137.9 12.4 -30.6 -4.6 39 56 A A G > S+ 0 0 3 -2,-0.4 3,-1.8 1,-0.3 -1,-0.1 0.813 105.2 63.0 -61.1 -30.4 15.1 -31.4 -7.2 40 57 A H G 3 S+ 0 0 53 1,-0.3 -1,-0.3 41,-0.1 44,-0.0 0.572 95.2 64.0 -72.8 -3.8 15.7 -27.7 -7.8 41 58 A b G < S+ 0 0 4 -3,-1.6 -1,-0.3 -15,-0.1 -2,-0.2 0.408 74.4 134.2 -93.9 -1.8 16.8 -27.6 -4.2 42 59 A Y < + 0 0 119 -3,-1.8 2,-0.3 -4,-0.1 -3,-0.1 -0.216 20.5 155.0 -55.7 136.0 19.7 -29.9 -4.8 43 60 A K - 0 0 57 0, 0.0 3,-0.3 0, 0.0 2,-0.2 -0.958 43.3-111.5-153.2 148.4 23.0 -28.7 -3.3 44 61 A S S S+ 0 0 92 -2,-0.3 25,-0.1 1,-0.2 23,-0.0 -0.612 95.8 22.9 -82.7 154.8 26.0 -30.8 -2.3 45 62 A G S S+ 0 0 71 -2,-0.2 2,-0.3 1,-0.2 -1,-0.2 0.969 80.6 178.2 56.5 65.5 26.7 -31.1 1.5 46 63 A I - 0 0 3 -3,-0.3 21,-3.1 21,-0.1 2,-0.5 -0.744 22.1-149.0 -95.4 143.9 23.3 -30.4 2.9 47 64 A Q E -KN 19 66C 56 -28,-2.0 -28,-3.4 -2,-0.3 2,-0.5 -0.982 15.4-146.0-109.8 132.2 22.5 -30.5 6.6 48 65 A V E -KN 18 65C 0 17,-3.7 17,-2.3 -2,-0.5 2,-0.7 -0.865 7.8-153.4-105.8 126.4 18.9 -31.6 7.3 49 66 A R E > -KN 17 64C 48 -32,-3.4 -32,-1.8 -2,-0.5 3,-0.5 -0.845 13.3-176.1-111.2 109.1 17.2 -30.0 10.3 50 67 A L E 3 + N 0 63C 2 13,-2.5 13,-1.8 -2,-0.7 -34,-0.1 -0.525 65.7 25.4 -97.3 160.6 14.4 -31.9 12.1 51 69 A G T 3 S+ 0 0 5 -36,-0.4 10,-0.3 48,-0.3 -1,-0.2 0.748 85.0 156.9 56.1 25.6 12.2 -30.7 15.0 52 70 A E < + 0 0 9 -3,-0.5 -42,-0.4 -37,-0.4 -1,-0.2 -0.518 16.0 148.5 -75.5 144.8 12.8 -27.1 13.9 53 71 A D S S+ 0 0 12 4,-0.2 2,-1.0 1,-0.2 -1,-0.1 0.157 78.1 32.1-125.8 -82.7 10.4 -24.3 14.9 54 72 A N S > S- 0 0 24 80,-0.2 3,-0.8 1,-0.2 80,-0.2 -0.687 73.2-165.0 -71.4 102.9 12.5 -21.1 15.3 55 73 A I T 3 S+ 0 0 26 78,-2.5 -1,-0.2 -2,-1.0 79,-0.1 0.649 85.1 50.4 -68.4 -14.1 15.2 -21.8 12.7 56 74 A N T 3 S+ 0 0 111 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.638 106.9 54.9 -97.5 -13.5 17.3 -19.0 14.2 57 75 A V S < S- 0 0 78 -3,-0.8 2,-0.8 76,-0.1 -4,-0.2 -0.948 81.7-122.6-122.3 136.7 17.2 -20.0 17.9 58 76 A V + 0 0 120 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.707 36.0 171.5 -80.5 111.7 18.2 -23.4 19.4 59 77 A E - 0 0 91 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.549 48.6-102.2-107.5 -13.7 15.1 -24.4 21.2 60 78 A G S S+ 0 0 56 -9,-0.0 -8,-0.1 0, 0.0 -2,-0.1 0.157 102.5 73.8 120.0 -20.5 15.8 -28.0 22.3 61 79 A N + 0 0 63 -10,-0.3 -9,-0.0 2,-0.0 -3,-0.0 0.297 67.2 123.6-110.5 15.1 14.1 -30.4 19.9 62 80 A E - 0 0 32 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.336 40.9-164.8 -73.2 152.4 16.3 -30.0 16.9 63 81 A Q E -N 50 0C 41 -13,-1.8 -13,-2.5 2,-0.1 2,-0.7 -0.938 3.8-164.0-133.7 114.7 18.2 -32.8 15.1 64 82 A F E +N 49 0C 89 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.880 18.9 167.3-100.2 113.8 20.9 -31.7 12.8 65 83 A I E -N 48 0C 14 -17,-2.3 -17,-3.7 -2,-0.7 2,-0.2 -0.983 32.5-119.6-125.6 141.1 21.9 -34.6 10.5 66 84 A S E -N 47 0C 54 -2,-0.4 25,-3.0 -19,-0.2 26,-0.3 -0.544 29.9-111.2 -78.8 139.2 24.1 -34.5 7.3 67 85 A A E -O 90 0C 13 -21,-3.1 23,-0.3 23,-0.2 3,-0.2 -0.535 24.5-165.4 -62.6 126.5 22.6 -35.6 3.9 68 86 A S E S- 0 0 63 21,-4.0 2,-0.3 1,-0.4 22,-0.2 0.936 73.3 -9.2 -75.6 -48.1 24.4 -38.8 2.9 69 87 A K E -O 89 0C 116 20,-1.1 20,-3.7 -3,-0.1 2,-0.5 -0.989 57.3-146.1-152.2 142.8 23.2 -38.5 -0.6 70 88 A S E -O 88 0C 23 -2,-0.3 2,-0.8 18,-0.3 18,-0.3 -0.969 16.1-164.2-117.0 117.4 20.8 -36.4 -2.6 71 89 A I E -O 87 0C 29 16,-3.8 16,-2.3 -2,-0.5 2,-0.1 -0.827 1.8-163.4-110.2 93.7 19.0 -38.2 -5.4 72 90 A V E -O 86 0C 45 -2,-0.8 14,-0.2 14,-0.3 12,-0.1 -0.468 38.7 -95.7 -60.6 141.4 17.4 -35.9 -7.9 73 91 A H > - 0 0 24 12,-2.3 3,-1.7 10,-0.3 -1,-0.1 -0.463 34.7-122.4 -57.0 138.2 14.8 -37.7 -10.1 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.746 109.5 47.5 -56.8 -33.3 16.5 -38.8 -13.4 75 93 A S T 3 S+ 0 0 75 2,-0.1 2,-0.1 8,-0.0 9,-0.1 0.316 76.8 135.7 -95.4 11.1 14.1 -36.9 -15.7 76 94 A Y < - 0 0 48 -3,-1.7 2,-0.6 9,-0.1 7,-0.2 -0.389 40.2-160.5 -56.4 122.9 14.3 -33.7 -13.6 77 95 A N > - 0 0 68 5,-2.1 4,-2.7 -2,-0.1 3,-0.3 -0.934 7.9-160.4-115.8 107.5 14.6 -30.9 -16.2 78 96 A S T 4 S+ 0 0 85 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.654 90.3 47.1 -64.3 -15.8 16.0 -27.8 -14.6 79 97 A E T 4 S+ 0 0 169 1,-0.1 -1,-0.3 3,-0.1 -3,-0.0 0.813 121.7 30.7 -96.8 -38.2 14.7 -25.6 -17.4 80 98 A T T 4 S- 0 0 62 -3,-0.3 -2,-0.2 2,-0.1 3,-0.1 0.598 96.0-134.9 -96.3 -13.5 11.2 -26.9 -17.8 81 99 A Y >< + 0 0 68 -4,-2.7 3,-0.5 1,-0.3 -3,-0.1 0.302 50.9 149.9 69.5 0.1 10.8 -27.8 -14.1 82 100 A N T 3 + 0 0 39 -5,-0.3 -5,-2.1 1,-0.2 -1,-0.3 -0.292 64.5 19.7 -61.3 145.4 9.2 -31.2 -14.9 83 101 A N T 3 S+ 0 0 17 -7,-0.2 2,-2.3 1,-0.2 -10,-0.3 0.884 75.4 177.4 57.3 49.8 10.0 -33.9 -12.3 84 102 A D < + 0 0 2 -3,-0.5 2,-0.3 75,-0.2 123,-0.2 -0.434 36.9 110.2 -86.0 67.2 10.8 -31.4 -9.6 85 103 A I + 0 0 0 -2,-2.3 -12,-2.3 -47,-0.3 2,-0.3 -0.976 37.6 175.0-138.2 149.7 11.4 -34.0 -6.9 86 104 A M E -MO 37 72C 0 -49,-2.1 -49,-2.4 -2,-0.3 2,-0.5 -0.985 20.9-138.9-148.1 154.7 14.4 -35.4 -5.0 87 105 A L E -MO 36 71C 0 -16,-2.3 -16,-3.8 -2,-0.3 2,-0.5 -0.983 13.3-158.3-115.0 129.0 15.2 -37.8 -2.2 88 106 A I E -MO 35 70C 0 -53,-3.3 -53,-2.8 -2,-0.5 2,-0.4 -0.926 5.4-154.3-102.9 125.0 17.7 -37.0 0.4 89 107 A K E -MO 34 69C 56 -20,-3.7 -21,-4.0 -2,-0.5 -20,-1.1 -0.771 16.1-133.2 -89.5 140.6 19.3 -39.8 2.4 90 108 A L E - 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