==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 29-NOV-11 3UUZ . COMPND 2 MOLECULE: CATIONIC TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR A.TZIRIDIS,P.NEUMANN,P.KOLENKO,M.T.STUBBS . 446 2 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 138 30.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 29 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 6.1 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 1 0 0 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 . 2 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 . 6 4 4 10 4 2 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 2 0 2 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 2,-0.4 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 119.7 -10.9 -10.2 25.6 2 17 A V B +A 171 0A 8 169,-2.9 169,-1.7 1,-0.2 123,-0.1 -0.847 360.0 1.6-102.5 131.7 -13.8 -10.6 27.9 3 18 A G S S+ 0 0 46 121,-0.6 -1,-0.2 -2,-0.4 2,-0.1 0.741 103.2 116.0 69.3 24.4 -17.3 -9.7 26.8 4 19 A G - 0 0 33 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.078 60.1-109.7-101.0-152.5 -16.2 -8.8 23.3 5 20 A Y E -B 137 0B 99 132,-2.9 132,-3.2 -2,-0.1 2,-0.4 -0.951 31.9 -85.3-143.5 159.3 -17.1 -10.4 20.0 6 21 A T E -B 136 0B 70 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.554 37.8-151.7 -66.6 119.9 -15.5 -12.5 17.3 7 22 A a - 0 0 17 128,-2.2 -1,-0.2 -2,-0.4 129,-0.1 0.898 34.4-113.6 -60.9 -45.6 -13.9 -10.0 15.0 8 23 A G > - 0 0 25 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 -0.051 49.4 -54.4 106.7 139.2 -14.1 -12.0 11.8 9 24 A A T 3 S- 0 0 56 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.227 119.6 -13.3 -52.6 119.6 -11.1 -13.4 9.9 10 25 A N T 3 S+ 0 0 23 42,-0.4 -1,-0.3 2,-0.2 43,-0.1 0.647 89.9 128.9 65.9 18.2 -8.6 -10.7 9.1 11 26 A T S < S+ 0 0 81 -3,-2.1 -1,-0.1 1,-0.3 -2,-0.1 0.590 77.2 49.1 -77.5 -6.7 -10.9 -7.8 9.9 12 27 A V S > S+ 0 0 5 -4,-0.3 3,-2.3 87,-0.1 -1,-0.3 -0.659 75.1 173.3-127.9 71.7 -8.1 -6.5 12.1 13 28 A P T 3 S+ 0 0 29 0, 0.0 88,-1.7 0, 0.0 38,-0.3 0.584 73.3 54.6 -66.9 -15.5 -5.3 -6.8 9.5 14 29 A Y T 3 S+ 0 0 20 86,-0.2 15,-2.6 88,-0.1 2,-0.3 0.451 82.8 110.8 -91.4 -7.5 -2.7 -5.0 11.6 15 30 A Q E < -J 28 0C 4 -3,-2.3 36,-0.4 13,-0.2 37,-0.4 -0.511 49.7-170.8 -70.9 127.9 -3.2 -7.4 14.5 16 31 A V E -J 27 0C 0 11,-2.8 11,-1.1 -2,-0.3 2,-0.5 -0.872 18.0-142.9-117.7 152.5 -0.3 -9.7 15.1 17 32 A S E -JK 26 49C 1 32,-2.4 32,-2.9 -2,-0.3 2,-0.5 -0.973 15.3-144.4-105.0 131.8 0.2 -12.8 17.3 18 33 A L E -JK 25 48C 0 7,-3.6 6,-2.8 -2,-0.5 7,-1.0 -0.864 22.8-165.8 -95.2 129.5 3.6 -13.1 18.9 19 34 A N E +JK 23 47C 12 28,-2.8 28,-2.5 -2,-0.5 4,-0.2 -0.949 31.7 167.8-125.2 128.2 4.5 -16.8 19.0 20 37 A S S S- 0 0 30 2,-2.3 3,-0.1 -2,-0.5 26,-0.1 -0.273 97.6 -46.9-123.4 46.5 7.2 -18.6 21.0 21 38 A G S S+ 0 0 11 26,-0.1 2,-0.3 1,-0.1 278,-0.1 0.188 141.0 27.9 104.3 -11.0 5.8 -22.1 20.4 22 39 A Y S S- 0 0 12 275,-0.1 -2,-2.3 276,-0.1 2,-0.2 -0.934 104.6 -79.7-168.5 157.5 2.4 -20.7 21.3 23 40 A H E +J 19 0C 21 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.506 51.8 159.8 -66.1 131.6 0.7 -17.4 21.2 24 41 A F E + 0 0 31 -6,-2.8 2,-0.3 1,-0.5 151,-0.2 0.519 58.9 3.0-129.7 -13.1 1.8 -15.3 24.1 25 42 A b E -J 18 0C 6 -7,-1.0 -7,-3.6 151,-0.1 -1,-0.5 -0.978 61.2-124.4-165.6 159.4 1.0 -11.6 23.2 26 43 A G E +J 17 0C 0 151,-3.5 12,-0.4 -2,-0.3 2,-0.3 -0.396 27.6 176.6 -97.3-178.9 -0.5 -9.5 20.5 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.8 -2,-0.1 2,-0.4 -0.948 25.9-111.0-169.9 178.8 1.1 -6.7 18.7 28 45 A S E -JL 15 36C 0 8,-2.7 8,-2.8 -2,-0.3 2,-0.6 -0.987 18.8-130.7-130.3 130.3 0.4 -4.2 15.9 29 46 A L E + L 0 35C 0 -15,-2.6 74,-2.6 -2,-0.4 6,-0.2 -0.677 28.3 172.0 -77.5 116.8 2.0 -4.0 12.5 30 47 A I E - 0 0 17 4,-2.3 2,-0.3 -2,-0.6 75,-0.2 0.566 68.2 -10.8-108.1 -14.7 3.1 -0.4 11.9 31 48 A N E > S- L 0 34C 46 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.950 87.6 -77.2-163.4-171.6 4.9 -1.1 8.7 32 49 A S T 3 S+ 0 0 34 -2,-0.3 62,-3.5 1,-0.3 60,-0.1 0.670 127.5 27.3 -67.1 -16.9 6.1 -3.9 6.6 33 50 A Q T 3 S+ 0 0 77 60,-0.2 57,-3.3 1,-0.1 2,-0.4 0.464 111.4 69.8-122.3 -4.2 9.1 -4.6 8.8 34 51 A W E < -LM 31 89C 3 -3,-0.8 -4,-2.3 55,-0.2 -3,-1.3 -0.964 47.3-172.8-131.3 138.0 8.1 -3.5 12.3 35 52 A V E -LM 29 88C 0 53,-2.9 53,-3.0 -2,-0.4 2,-0.4 -0.943 13.8-149.0-121.1 140.7 5.7 -4.5 15.0 36 53 A V E +LM 28 87C 0 -8,-2.8 -8,-2.7 -2,-0.4 2,-0.2 -0.920 30.7 149.1-108.4 137.4 4.9 -2.6 18.1 37 54 A S E - M 0 86C 0 49,-2.7 49,-2.7 -2,-0.4 2,-0.3 -0.809 49.3 -65.6-146.4-170.3 3.9 -4.5 21.3 38 55 A A > - 0 0 0 -12,-0.4 3,-1.3 47,-0.3 47,-0.3 -0.637 31.4-134.6 -89.0 145.6 4.2 -4.2 25.0 39 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.0 1,-0.3 -1,-0.1 0.816 106.6 65.2 -63.8 -31.0 7.6 -4.2 26.7 40 57 A H G 3 S+ 0 0 43 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.635 95.4 60.1 -70.9 -8.4 6.1 -6.6 29.3 41 58 A b G < S+ 0 0 6 -3,-1.3 -1,-0.3 -15,-0.0 -2,-0.2 0.472 78.7 131.6 -88.1 -4.5 5.8 -9.1 26.4 42 59 A Y < + 0 0 133 -3,-2.0 2,-0.3 -4,-0.1 -3,-0.1 -0.192 20.5 133.4 -53.8 137.3 9.5 -9.0 25.7 43 60 A K - 0 0 54 3,-0.0 3,-0.2 0, 0.0 2,-0.1 -0.924 51.5-101.4-166.7 169.2 11.2 -12.4 25.4 44 61 A S S S+ 0 0 95 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.465 94.0 43.8 -89.9 167.1 13.6 -13.9 22.9 45 62 A G S S+ 0 0 66 1,-0.2 2,-0.5 -2,-0.1 -1,-0.2 0.898 74.2 170.5 71.3 41.1 12.8 -16.3 20.1 46 63 A I - 0 0 7 -3,-0.2 21,-2.5 21,-0.1 2,-0.5 -0.737 20.0-166.4 -90.6 129.7 9.7 -14.4 18.9 47 64 A Q E -KN 19 66C 48 -28,-2.5 -28,-2.8 -2,-0.5 2,-0.5 -0.971 18.1-138.5-106.5 130.1 8.1 -15.3 15.7 48 65 A V E -KN 18 65C 0 17,-3.6 17,-2.8 -2,-0.5 2,-0.7 -0.774 13.9-158.5 -88.4 126.4 5.6 -12.7 14.4 49 66 A R E +KN 17 64C 13 -32,-2.9 -32,-2.4 -2,-0.5 3,-0.3 -0.905 14.0 179.8-111.5 110.6 2.4 -14.2 13.0 50 67 A L E + N 0 63C 2 13,-3.3 13,-2.4 -2,-0.7 -34,-0.1 -0.659 60.7 32.2-102.8 160.2 0.5 -12.0 10.6 51 69 A G S S+ 0 0 4 -36,-0.4 10,-0.3 -38,-0.3 2,-0.3 0.679 84.9 154.8 70.7 18.6 -2.7 -12.6 8.8 52 70 A E + 0 0 8 -37,-0.4 -42,-0.4 -3,-0.3 -1,-0.2 -0.536 20.0 148.0 -81.6 139.0 -4.0 -14.8 11.7 53 71 A D S S+ 0 0 11 1,-0.4 2,-0.9 -2,-0.3 -1,-0.2 0.321 80.8 30.9-119.1 -81.8 -7.5 -15.5 12.6 54 72 A N S > S- 0 0 17 80,-0.2 3,-1.4 1,-0.2 -1,-0.4 -0.625 74.3-161.1 -70.8 108.9 -7.6 -18.9 14.1 55 73 A I T 3 S+ 0 0 25 78,-2.8 -1,-0.2 -2,-0.9 79,-0.1 0.588 86.2 51.7 -72.7 -4.3 -4.2 -19.1 15.6 56 74 A N T 3 S+ 0 0 15 77,-0.2 2,-0.4 1,-0.1 -1,-0.3 0.398 104.5 58.7-108.7 -1.2 -4.4 -22.9 15.8 57 75 A V S < S- 0 0 56 -3,-1.4 2,-0.8 76,-0.2 -4,-0.3 -0.996 78.7-128.4-133.2 130.8 -5.3 -23.6 12.2 58 76 A V + 0 0 88 -2,-0.4 -3,-0.1 1,-0.2 244,-0.1 -0.669 33.9 172.5 -76.8 110.8 -3.4 -22.7 9.1 59 77 A E - 0 0 88 -2,-0.8 -1,-0.2 -5,-0.2 -4,-0.0 0.469 51.0-100.3-107.1 -2.7 -6.1 -21.0 7.1 60 78 A G S S+ 0 0 59 -3,-0.1 -2,-0.1 0, 0.0 -8,-0.1 0.346 104.0 74.7 111.2 -5.1 -4.1 -19.6 4.2 61 79 A N + 0 0 59 -10,-0.3 -9,-0.1 38,-0.0 2,-0.1 0.338 65.5 119.4-120.2 7.3 -3.4 -16.0 4.9 62 80 A E - 0 0 33 -13,-0.0 2,-0.4 -11,-0.0 -11,-0.3 -0.372 42.7-163.4 -69.7 147.6 -0.8 -16.2 7.6 63 81 A Q E -N 50 0C 37 -13,-2.4 -13,-3.3 -2,-0.1 2,-0.6 -0.978 7.2-163.6-123.4 124.3 2.7 -14.8 7.3 64 82 A F E +N 49 0C 70 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.925 17.2 166.7-105.7 122.6 5.1 -16.2 9.8 65 83 A I E -N 48 0C 16 -17,-2.8 -17,-3.6 -2,-0.6 2,-0.1 -0.996 30.2-128.8-139.9 128.2 8.3 -14.1 10.2 66 84 A S E -N 47 0C 49 -2,-0.4 25,-3.0 -19,-0.3 26,-0.3 -0.394 28.9-111.1 -72.5 152.2 10.9 -14.3 12.9 67 85 A A E -O 90 0C 20 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.649 22.5-168.7 -78.1 138.4 12.0 -11.2 14.7 68 86 A S E S+ 0 0 66 21,-2.8 2,-0.3 1,-0.3 22,-0.2 0.709 74.5 9.3 -94.6 -25.4 15.5 -10.1 14.0 69 87 A K E -O 89 0C 90 20,-1.2 20,-3.1 2,-0.0 2,-0.4 -0.981 57.8-159.1-155.9 136.4 15.6 -7.5 16.8 70 88 A S E -O 88 0C 39 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.966 8.9-167.1-115.2 140.2 13.5 -6.5 19.8 71 89 A I E -O 87 0C 35 16,-3.3 16,-3.0 -2,-0.4 2,-0.3 -0.923 5.2-159.4-130.2 105.1 13.8 -3.1 21.4 72 90 A V E -O 86 0C 45 -2,-0.5 14,-0.2 14,-0.3 12,-0.1 -0.596 44.1 -86.6 -76.4 140.8 12.2 -2.5 24.7 73 91 A H > - 0 0 23 12,-2.6 3,-2.0 -2,-0.3 -1,-0.1 -0.216 36.7-122.0 -48.6 135.5 11.6 1.2 25.4 74 92 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.789 111.4 37.9 -51.3 -31.0 14.8 2.7 27.0 75 93 A S T 3 S+ 0 0 71 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.169 78.9 144.3-112.0 16.7 12.8 3.7 30.1 76 94 A Y < - 0 0 50 -3,-2.0 2,-0.6 9,-0.1 7,-0.2 -0.380 32.4-162.1 -56.3 127.6 10.4 0.7 30.4 77 95 A N > - 0 0 64 5,-2.5 4,-2.2 1,-0.1 5,-0.5 -0.958 9.6-166.6-117.7 108.1 9.9 0.1 34.1 78 96 A S T 4 S+ 0 0 79 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.649 86.8 55.8 -72.9 -14.1 8.5 -3.4 34.8 79 97 A E T 4 S+ 0 0 174 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.900 124.7 21.0 -81.0 -40.6 7.6 -2.5 38.4 80 98 A T T 4 S- 0 0 60 2,-0.1 -2,-0.2 74,-0.1 77,-0.1 0.543 98.0-130.1-100.1 -11.2 5.4 0.4 37.5 81 99 A Y >< + 0 0 67 -4,-2.2 3,-0.8 1,-0.2 -3,-0.2 0.561 50.3 159.6 63.5 13.3 4.7 -0.6 33.8 82 100 A N T 3 + 0 0 37 -5,-0.5 -5,-2.5 1,-0.2 -1,-0.2 -0.432 65.4 13.2 -65.0 138.1 5.7 2.9 32.8 83 101 A N T 3 S- 0 0 16 -7,-0.2 2,-2.0 1,-0.2 -10,-0.3 0.911 78.6-179.1 61.1 49.8 6.7 3.1 29.1 84 102 A D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.2 -1,-0.2 -0.550 36.4 114.1 -83.1 79.4 5.3 -0.4 28.4 85 103 A I + 0 0 0 -2,-2.0 -12,-2.6 -47,-0.3 2,-0.3 -0.993 37.3 179.6-152.3 145.5 6.2 -0.5 24.7 86 104 A M E -MO 37 72C 0 -49,-2.7 -49,-2.7 -2,-0.3 2,-0.4 -0.994 17.5-141.8-145.7 143.4 8.6 -2.5 22.6 87 105 A L E -MO 36 71C 0 -16,-3.0 -16,-3.3 -2,-0.3 2,-0.5 -0.883 12.6-164.6-109.1 144.0 9.5 -2.5 18.9 88 106 A I E -MO 35 70C 0 -53,-3.0 -53,-2.9 -2,-0.4 2,-0.4 -0.990 7.3-151.5-128.4 121.6 10.1 -5.7 17.1 89 107 A K E -MO 34 69C 43 -20,-3.1 -21,-2.8 -2,-0.5 -20,-1.2 -0.796 17.8-129.4 -93.6 137.2 11.8 -5.7 13.7 90 108 A L E - 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