==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-AUG-12 4GUX . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR G.J.KING,N.L.DALY,L.THORSTHOLM,K.P.GREENWOOD,K.J.ROSENGREN,B . 771 6 27 27 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28258.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 473 61.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 232 30.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 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 . 60 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 75 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 5.7 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 3 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 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 . 18 10 5 15 6 3 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 3 0 0 1 0 0 0 0 0 0 0 0 0 1 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 21 A I 0 0 2 0, 0.0 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 119.6 21.1 -8.1 31.2 2 22 A V B +A 171 0A 16 169,-2.9 169,-2.0 1,-0.2 123,-0.1 -0.860 360.0 9.8-102.4 134.0 22.3 -10.2 28.2 3 23 A G S S+ 0 0 10 121,-0.5 -1,-0.2 -2,-0.4 167,-0.1 0.706 104.4 118.9 77.3 21.3 22.0 -14.0 28.3 4 24 A G - 0 0 9 -3,-0.4 226,-1.9 167,-0.1 2,-0.3 -0.002 57.5-110.3-103.9-156.4 19.9 -14.0 31.4 5 25 A Y E -BC 137 229B 76 132,-2.4 132,-2.8 224,-0.2 2,-0.5 -0.940 34.9 -91.0-139.0 158.2 16.5 -15.0 32.6 6 26 A T E -B 136 0B 26 222,-2.0 130,-0.2 -2,-0.3 129,-0.1 -0.613 35.4-150.9 -71.1 123.7 13.2 -13.4 33.7 7 27 A a - 0 0 18 128,-2.0 -1,-0.2 -2,-0.5 129,-0.1 0.922 33.0-116.4 -63.6 -47.0 13.5 -13.0 37.5 8 28 A G > - 0 0 26 127,-0.5 3,-1.8 -3,-0.1 4,-0.2 -0.032 48.1 -53.6 108.3 139.8 9.8 -13.2 38.3 9 29 A A T 3 S- 0 0 55 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.165 118.5 -13.1 -52.8 126.3 7.8 -10.3 39.9 10 30 A N T 3 S+ 0 0 28 42,-0.3 -1,-0.3 2,-0.1 43,-0.1 0.680 90.7 129.2 58.1 24.3 9.3 -8.9 43.1 11 31 A T S < S+ 0 0 82 -3,-1.8 -1,-0.1 1,-0.3 -2,-0.1 0.541 75.6 47.6 -83.6 -8.4 11.8 -11.8 43.5 12 32 A V S > S+ 0 0 6 -4,-0.2 3,-2.0 87,-0.1 -1,-0.3 -0.695 74.7 174.5-127.1 74.8 14.6 -9.2 43.8 13 33 A P T 3 S+ 0 0 31 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.576 72.3 58.0 -71.6 -11.8 12.9 -6.9 46.4 14 34 A Y T 3 S+ 0 0 22 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.505 82.5 105.7 -90.7 -9.5 15.9 -4.7 46.9 15 35 A Q E < -U 28 0C 5 -3,-2.0 36,-0.4 13,-0.2 37,-0.3 -0.595 49.1-178.7 -74.0 125.7 16.1 -3.8 43.2 16 36 A V E -U 27 0C 1 11,-2.3 11,-1.3 -2,-0.4 2,-0.4 -0.847 21.9-132.4-119.4 162.5 14.9 -0.2 42.4 17 37 A S E -UV 26 49C 1 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.931 12.9-143.3-110.3 134.8 14.6 1.7 39.2 18 38 A L E -UV 25 48C 0 7,-2.9 6,-2.2 -2,-0.4 7,-1.0 -0.894 24.5-168.9 -97.0 124.6 15.8 5.3 38.9 19 39 A N E +UV 23 47C 19 28,-2.7 28,-2.1 -2,-0.5 4,-0.2 -0.967 29.3 165.6-127.2 125.2 13.5 7.3 36.7 20 40 A S S S- 0 0 46 2,-1.9 3,-0.1 -2,-0.4 -1,-0.1 -0.127 96.0 -46.9-120.5 32.9 13.9 10.8 35.2 21 41 A G S S+ 0 0 71 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.014 140.5 30.5 114.3 -21.9 11.0 10.7 32.8 22 42 A Y S S- 0 0 54 -4,-0.0 -2,-1.9 0, 0.0 2,-0.2 -0.963 100.9 -86.9-155.3 156.6 12.3 7.2 31.7 23 43 A H E +U 19 0C 14 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.500 53.2 155.9 -62.6 128.8 14.1 4.4 33.4 24 44 A F E + 0 0 0 -6,-2.2 660,-2.3 1,-0.4 2,-0.3 0.583 56.8 7.3-129.6 -21.0 17.8 5.0 33.1 25 45 A b E -U 18 0C 0 -7,-1.0 -7,-2.9 658,-0.2 -1,-0.4 -0.975 62.3-124.9-155.3 161.2 19.6 3.2 35.9 26 46 A G E -U 17 0C 2 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.446 23.2-174.0 -99.0-178.7 19.1 0.7 38.7 27 47 A G E -U 16 0C 0 -11,-1.3 -11,-2.3 -2,-0.2 2,-0.4 -0.966 20.9-120.1-164.2 172.5 19.8 0.9 42.4 28 48 A S E -UW 15 36C 1 8,-2.3 8,-2.8 -2,-0.3 2,-0.4 -0.988 19.7-132.7-129.4 127.2 19.8 -1.2 45.6 29 49 A L E + W 0 35C 0 -15,-2.5 74,-2.2 -2,-0.4 6,-0.2 -0.637 27.3 171.9 -77.4 125.4 17.7 -0.4 48.7 30 50 A I E - 0 0 18 4,-2.6 2,-0.3 -2,-0.4 5,-0.2 0.582 67.8 -5.8-114.4 -16.5 19.9 -0.7 51.8 31 51 A N E > S- W 0 34C 49 3,-1.3 3,-0.8 70,-0.1 -1,-0.4 -0.933 88.9 -81.1-158.2-177.6 17.5 0.7 54.4 32 52 A S T 3 S+ 0 0 42 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.669 128.1 30.9 -64.1 -14.6 14.1 2.2 54.4 33 53 A Q T 3 S+ 0 0 78 60,-0.2 57,-2.9 1,-0.1 2,-0.4 0.497 110.0 66.4-117.5 -8.2 15.6 5.6 53.5 34 54 A W E < -WX 31 89C 3 -3,-0.8 -4,-2.6 55,-0.2 -3,-1.3 -0.960 47.9-169.7-134.1 140.5 18.7 5.0 51.4 35 55 A V E -WX 29 88C 0 53,-2.4 53,-2.9 -2,-0.4 2,-0.5 -0.956 15.6-143.6-124.6 137.7 19.5 3.6 48.0 36 56 A V E +WX 28 87C 0 -8,-2.8 -8,-2.3 -2,-0.4 2,-0.2 -0.893 35.6 147.6 -99.5 130.4 23.0 2.7 46.6 37 57 A S E - X 0 86C 0 49,-2.8 49,-2.2 -2,-0.5 2,-0.3 -0.731 48.9 -70.4-141.8-167.2 23.6 3.4 42.9 38 58 A A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.702 32.6-129.1 -93.1 147.2 26.5 4.4 40.6 39 59 A A G > S+ 0 0 2 -2,-0.3 3,-1.8 1,-0.3 -1,-0.1 0.845 108.7 61.5 -60.0 -35.2 27.9 7.9 40.6 40 60 A H G 3 S+ 0 0 20 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.572 92.2 68.3 -73.1 -5.2 27.5 8.2 36.8 41 61 A b G < S+ 0 0 0 -3,-1.5 -1,-0.3 -15,-0.0 -2,-0.2 0.298 72.8 132.2 -89.2 4.3 23.7 7.7 37.4 42 62 A Y < + 0 0 118 -3,-1.8 2,-0.3 -5,-0.0 -3,-0.0 -0.404 21.5 151.0 -60.3 130.5 23.5 11.2 39.0 43 63 A K > - 0 0 47 -2,-0.1 3,-0.6 0, 0.0 2,-0.2 -0.959 46.4-108.7-145.6 156.0 20.7 13.5 37.8 44 64 A S T 3 S+ 0 0 97 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.621 100.1 22.5 -78.4 148.1 18.8 16.2 39.6 45 65 A G T 3 S+ 0 0 75 -2,-0.2 -1,-0.2 1,-0.2 2,-0.1 0.793 80.8 179.1 70.6 32.4 15.2 15.3 40.4 46 66 A I < - 0 0 2 -3,-0.6 21,-2.8 20,-0.1 2,-0.5 -0.376 18.4-149.5 -65.7 139.8 15.5 11.6 40.4 47 67 A Q E -VY 19 66C 51 -28,-2.1 -28,-2.7 19,-0.2 2,-0.5 -0.970 10.2-146.5-108.7 123.8 12.4 9.5 41.2 48 68 A V E -VY 18 65C 0 17,-2.8 17,-2.8 -2,-0.5 2,-0.6 -0.755 9.5-159.6 -89.3 129.8 13.0 6.2 42.8 49 69 A R E -VY 17 64C 50 -32,-2.9 -32,-2.3 -2,-0.5 3,-0.3 -0.949 12.3-176.4-116.1 116.6 10.6 3.4 41.9 50 70 A L E + Y 0 63C 1 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.711 61.3 29.3-109.0 158.3 10.4 0.4 44.3 51 71 A G S S+ 0 0 6 -36,-0.4 10,-0.3 -38,-0.3 2,-0.2 0.691 85.5 153.1 67.9 18.7 8.4 -2.8 44.1 52 72 A E + 0 0 10 -37,-0.3 -42,-0.3 -3,-0.3 -1,-0.2 -0.535 20.3 151.8 -80.4 141.3 8.6 -2.7 40.3 53 73 A D S S+ 0 0 13 1,-0.3 2,-1.0 4,-0.2 82,-0.2 0.379 79.8 32.1-120.3 -73.5 8.5 -5.6 37.9 54 74 A N S > S- 0 0 24 3,-0.2 3,-1.6 80,-0.2 -1,-0.3 -0.753 73.4-163.5 -82.1 105.4 7.0 -4.4 34.6 55 75 A I T 3 S+ 0 0 25 78,-2.6 -1,-0.2 -2,-1.0 79,-0.1 0.635 85.0 52.2 -69.6 -9.9 8.3 -0.8 34.6 56 76 A N T 3 S+ 0 0 112 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.395 105.2 57.2-105.7 2.7 5.8 0.2 31.9 57 77 A V S < S- 0 0 74 -3,-1.6 2,-0.6 76,-0.2 -4,-0.2 -0.992 80.3-123.9-138.2 127.1 2.6 -1.1 33.6 58 78 A V + 0 0 122 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.581 34.9 170.0 -69.1 114.1 1.1 -0.3 37.0 59 79 A E - 0 0 97 -2,-0.6 -1,-0.2 -5,-0.2 -7,-0.0 0.494 49.8-105.9-110.2 -7.4 0.8 -3.6 38.7 60 80 A G S S+ 0 0 59 0, 0.0 -2,-0.1 0, 0.0 -8,-0.1 0.360 100.2 77.7 107.5 -5.9 -0.1 -2.5 42.3 61 81 A N + 0 0 61 -10,-0.3 2,-0.1 38,-0.0 -9,-0.1 0.319 66.0 118.5-115.2 7.7 3.0 -3.0 44.4 62 82 A E - 0 0 37 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.381 43.3-163.8 -74.6 148.4 5.0 -0.0 43.3 63 83 A Q E -Y 50 0C 39 -13,-2.1 -13,-3.0 -2,-0.1 2,-0.6 -0.988 6.7-159.6-126.6 123.7 6.2 2.8 45.6 64 84 A F E +Y 49 0C 88 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.918 18.5 171.5-101.9 116.4 7.3 6.0 43.8 65 85 A I E -Y 48 0C 12 -17,-2.8 -17,-2.8 -2,-0.6 2,-0.1 -0.982 27.9-129.2-132.6 125.3 9.5 8.2 46.0 66 86 A S E -Y 47 0C 58 -2,-0.4 25,-2.9 -19,-0.2 2,-0.3 -0.377 27.6-113.6 -67.8 143.7 11.4 11.3 45.0 67 87 A A E -Z 90 0C 20 -21,-2.8 23,-0.2 23,-0.2 3,-0.1 -0.626 26.8-174.6 -71.6 133.6 15.1 11.6 45.9 68 88 A S E S+ 0 0 65 21,-3.0 2,-0.3 1,-0.4 22,-0.2 0.718 75.8 20.1 -96.3 -28.8 15.6 14.3 48.4 69 89 A K E -Z 89 0C 80 20,-1.3 20,-3.2 2,-0.0 2,-0.5 -0.997 57.8-171.5-142.3 134.1 19.4 13.9 48.3 70 90 A S E -Z 88 0C 30 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.904 15.8-169.0-127.9 104.4 21.7 12.4 45.7 71 91 A I E -Z 87 0C 42 16,-3.5 16,-2.6 -2,-0.5 2,-0.2 -0.823 4.5-160.0-109.4 105.5 25.3 12.2 47.0 72 92 A V E -Z 86 0C 45 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.510 37.7 -93.2 -78.4 144.2 28.1 11.2 44.7 73 93 A H > - 0 0 26 12,-2.2 3,-1.9 10,-0.3 -1,-0.1 -0.369 34.4-127.1 -58.5 135.2 31.4 9.9 46.1 74 94 A P T 3 S+ 0 0 104 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.740 107.0 45.7 -58.1 -25.9 33.7 12.9 46.5 75 95 A S T 3 S+ 0 0 75 8,-0.1 -2,-0.1 2,-0.1 9,-0.1 0.214 78.4 138.9-105.7 11.6 36.5 11.2 44.6 76 96 A Y < - 0 0 59 -3,-1.9 2,-0.5 7,-0.1 7,-0.2 -0.361 37.7-157.7 -55.2 132.6 34.4 10.0 41.7 77 97 A N > - 0 0 64 5,-2.0 4,-1.8 1,-0.1 5,-0.3 -0.983 6.8-157.4-117.0 121.4 36.2 10.5 38.3 78 98 A S T 4 S+ 0 0 65 -2,-0.5 617,-0.4 1,-0.2 -1,-0.1 0.532 89.8 48.2 -83.0 -5.0 33.9 10.6 35.3 79 99 A N T 4 S+ 0 0 123 616,-0.1 600,-0.2 615,-0.1 -1,-0.2 0.817 125.1 25.9 -94.7 -41.2 36.6 9.6 32.8 80 100 A T T 4 S- 0 0 64 2,-0.1 -2,-0.2 615,-0.1 77,-0.1 0.649 95.8-134.3 -91.9 -18.7 38.1 6.5 34.6 81 101 A L >< + 0 0 2 -4,-1.8 3,-0.7 1,-0.2 -3,-0.2 0.644 45.8 161.3 62.8 21.4 34.9 5.7 36.6 82 102 A N T 3 + 0 0 38 -5,-0.3 -5,-2.0 1,-0.2 -1,-0.2 -0.458 66.1 17.4 -65.2 142.9 37.0 5.3 39.7 83 103 A N T 3 S+ 0 0 18 -7,-0.2 2,-2.2 1,-0.2 -10,-0.3 0.894 79.5 177.8 60.5 45.3 34.8 5.6 42.9 84 104 A D < + 0 0 1 -3,-0.7 2,-0.3 75,-0.2 -1,-0.2 -0.461 33.8 114.8 -84.5 71.5 31.6 5.0 40.9 85 105 A I + 0 0 0 -2,-2.2 -12,-2.2 -47,-0.3 2,-0.3 -0.995 36.6 179.2-142.4 145.6 29.2 5.0 43.8 86 106 A M E -XZ 37 72C 0 -49,-2.2 -49,-2.8 -2,-0.3 2,-0.5 -0.994 17.8-143.1-144.5 143.9 26.4 7.3 44.9 87 107 A L E -XZ 36 71C 0 -16,-2.6 -16,-3.5 -2,-0.3 2,-0.5 -0.944 13.5-161.5-110.8 130.9 23.9 7.4 47.8 88 108 A I E -XZ 35 70C 0 -53,-2.9 -53,-2.4 -2,-0.5 2,-0.5 -0.948 5.6-151.6-112.5 125.1 20.3 8.5 47.2 89 109 A K E -XZ 34 69C 36 -20,-3.2 -21,-3.0 -2,-0.5 -20,-1.3 -0.826 18.1-128.6 -93.4 132.2 18.2 9.5 50.2 90 110 A L E - 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