==== 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 LIGASE 13-FEB-08 2VOB . COMPND 2 MOLECULE: TRYPANOTHIONE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR P.K.FYFE,S.L.OZA,A.H.FAIRLAMB,W.N.HUNTER . 1189 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 53217.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 747 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 219 18.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 93 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 109 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 232 19.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 0.8 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 3 5 1 3 1 3 2 0 2 1 1 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 6 0 0 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 PARALLEL BRIDGES PER LADDER . 9 9 5 10 8 4 1 0 1 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 . 6 5 5 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 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 5 A Q 0 0 228 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -97.6 -16.9 -12.4 -32.5 2 6 A R - 0 0 55 1,-0.1 2,-0.2 0, 0.0 483,-0.0 -0.621 360.0-120.4 -76.8 134.1 -14.5 -13.2 -29.6 3 7 A A - 0 0 79 -2,-0.3 -1,-0.1 1,-0.1 303,-0.0 -0.515 23.0 -98.6 -85.5 141.7 -14.3 -17.0 -29.3 4 8 A S - 0 0 79 -2,-0.2 2,-0.3 1,-0.1 303,-0.2 -0.093 38.6-145.5 -44.8 143.0 -15.2 -19.2 -26.4 5 9 A V E +a 307 0A 25 301,-2.5 303,-2.4 373,-0.1 2,-0.3 -0.848 22.9 162.9-121.9 156.1 -12.3 -20.3 -24.1 6 10 A S E -a 308 0A 45 -2,-0.3 303,-0.2 371,-0.2 301,-0.0 -0.975 46.4-119.3-161.9 156.9 -11.7 -23.5 -22.2 7 11 A F S S+ 0 0 22 301,-0.8 2,-0.6 -2,-0.3 302,-0.1 0.592 91.9 91.7 -81.2 -9.0 -8.8 -25.3 -20.5 8 12 A N S S- 0 0 122 300,-0.1 -2,-0.1 25,-0.0 3,-0.1 -0.793 72.4-147.9 -86.9 119.8 -9.4 -28.2 -22.9 9 13 A K > - 0 0 105 -2,-0.6 3,-2.1 1,-0.1 -2,-0.1 -0.654 28.5 -85.4 -95.2 138.9 -7.2 -27.8 -25.9 10 14 A P T 3 S+ 0 0 124 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.071 108.5 2.9 -41.7 127.7 -8.2 -29.0 -29.4 11 15 A G T 3 S+ 0 0 64 1,-0.2 138,-0.4 -3,-0.1 2,-0.4 0.492 94.8 125.8 71.3 3.2 -7.4 -32.6 -30.2 12 16 A H < - 0 0 70 -3,-2.1 -1,-0.2 136,-0.1 136,-0.2 -0.808 57.5-131.9 -87.0 137.0 -6.0 -33.4 -26.7 13 17 A I - 0 0 30 134,-2.9 19,-0.4 -2,-0.4 3,-0.1 -0.558 27.9 -88.7 -98.5 151.6 -7.8 -36.4 -25.2 14 18 A P > - 0 0 97 0, 0.0 3,-2.2 0, 0.0 16,-0.3 -0.122 55.8 -79.2 -59.3 154.0 -9.3 -36.5 -21.7 15 19 A F T 3 S+ 0 0 52 1,-0.3 16,-0.2 16,-0.2 3,-0.1 -0.253 118.2 14.2 -47.4 127.5 -7.2 -37.6 -18.7 16 20 A G T 3 S+ 0 0 25 14,-3.0 -1,-0.3 1,-0.3 2,-0.2 0.307 91.3 132.6 84.9 -9.4 -7.0 -41.4 -18.6 17 21 A A < - 0 0 33 -3,-2.2 13,-2.9 1,-0.1 2,-0.6 -0.505 67.1-105.1 -71.4 146.9 -8.2 -41.9 -22.1 18 22 A V E -B 29 0B 40 11,-0.2 11,-0.2 1,-0.2 3,-0.1 -0.647 32.6-176.2 -77.9 117.2 -6.1 -44.3 -24.1 19 23 A Q E - 0 0 1 9,-2.5 131,-2.0 -2,-0.6 2,-0.3 0.829 59.4 -72.3 -76.8 -41.4 -3.8 -42.5 -26.6 20 24 A G E -B 28 0B 9 8,-1.3 8,-3.0 129,-0.1 2,-0.4 -0.988 47.6 -75.0 173.2-164.3 -2.5 -45.7 -28.0 21 25 A Y E -B 27 0B 127 131,-0.3 3,-0.1 -2,-0.3 4,-0.1 -0.981 23.8-143.9-127.2 125.6 -0.4 -48.8 -27.6 22 26 A A E >> -B 26 0B 2 4,-2.7 4,-1.5 -2,-0.4 3,-1.1 -0.482 53.8 -76.1 -68.5 153.0 3.4 -49.4 -27.8 23 27 A P T 34 S+ 0 0 40 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.259 124.6 44.9 -54.3 142.6 4.4 -52.7 -29.4 24 28 A G T 34 S- 0 0 48 1,-0.1 -2,-0.1 -3,-0.1 169,-0.0 0.460 131.2 -80.4 92.3 3.0 3.9 -55.5 -26.9 25 29 A G T <4 S+ 0 0 48 -3,-1.1 -1,-0.1 1,-0.2 -4,-0.0 0.811 76.7 155.3 77.4 35.3 0.5 -54.1 -26.0 26 30 A V E < -B 22 0B 1 -4,-1.5 -4,-2.7 -3,-0.1 -1,-0.2 -0.831 33.4-142.5 -98.1 108.5 1.4 -51.3 -23.6 27 31 A P E -B 21 0B 19 0, 0.0 2,-0.5 0, 0.0 -6,-0.3 -0.470 3.9-150.7 -70.5 138.1 -1.3 -48.5 -23.4 28 32 A A E -B 20 0B 0 -8,-3.0 -9,-2.5 -2,-0.2 -8,-1.3 -0.941 17.3-155.6-101.6 130.0 -0.2 -44.9 -23.0 29 33 A Y E -B 18 0B 45 -2,-0.5 115,-0.3 -11,-0.2 -11,-0.2 -0.841 20.9-103.3-107.1 144.8 -2.9 -42.8 -21.2 30 34 A S - 0 0 0 -13,-2.9 -14,-3.0 -2,-0.4 -13,-0.1 -0.385 16.8-160.6 -62.6 134.4 -3.5 -39.1 -21.4 31 35 A N - 0 0 0 -16,-0.2 2,-2.2 -2,-0.1 5,-0.2 0.005 43.1-117.9-100.5 23.1 -2.3 -36.9 -18.6 32 36 A K S S- 0 0 62 -19,-0.4 2,-0.3 -18,-0.1 -1,-0.1 -0.418 75.8 -19.5 79.0 -66.4 -4.7 -34.1 -19.7 33 37 A H S > S- 0 0 32 -2,-2.2 3,-1.6 -25,-0.1 113,-0.1 -0.952 92.6 -54.8-163.4 171.8 -2.0 -31.5 -20.4 34 38 A D T 3 S+ 0 0 76 -2,-0.3 3,-0.1 1,-0.3 111,-0.1 -0.269 117.6 9.7 -65.8 142.7 1.6 -30.8 -19.6 35 39 A H T 3 S+ 0 0 34 567,-0.5 2,-0.3 109,-0.3 -1,-0.3 0.563 87.0 152.9 71.3 11.8 2.7 -30.6 -16.1 36 40 A Y < - 0 0 11 -3,-1.6 2,-0.5 -5,-0.2 -1,-0.2 -0.598 25.9-166.1 -73.9 130.4 -0.7 -31.9 -14.8 37 41 A F - 0 0 19 -2,-0.3 529,-0.4 -3,-0.1 16,-0.1 -0.975 12.0-177.9-120.0 118.0 -0.5 -33.7 -11.5 38 42 A S - 0 0 2 14,-0.7 229,-0.2 -2,-0.5 230,-0.1 0.681 32.4-135.2 -84.5 -25.5 -3.5 -35.8 -10.5 39 43 A G + 0 0 8 1,-0.2 2,-0.5 13,-0.2 225,-0.3 0.414 65.1 126.1 80.8 1.4 -2.2 -37.0 -7.0 40 44 A E - 0 0 47 12,-0.4 12,-3.2 223,-0.1 -1,-0.2 -0.801 55.2-139.3-104.9 123.1 -3.5 -40.5 -7.9 41 45 A R E -C 51 0C 54 -2,-0.5 2,-0.7 10,-0.2 10,-0.2 -0.504 10.6-138.5 -70.0 141.9 -1.3 -43.6 -7.8 42 46 A N E +C 50 0C 8 8,-3.1 7,-2.6 -2,-0.2 8,-0.7 -0.949 33.2 167.6-100.3 105.6 -1.6 -46.2 -10.6 43 47 A I E +C 48 0C 71 -2,-0.7 2,-0.4 5,-0.2 5,-0.2 -0.996 5.5 171.3-119.8 122.0 -1.5 -49.5 -8.8 44 48 A E E > S-C 47 0C 69 3,-1.6 3,-2.2 -2,-0.5 -2,-0.0 -0.992 73.8 -6.4-131.1 132.4 -2.5 -52.7 -10.8 45 49 A D T 3 S- 0 0 135 -2,-0.4 157,-0.2 1,-0.3 3,-0.1 0.855 130.3 -57.2 45.9 45.6 -1.9 -56.2 -9.3 46 50 A N T 3 S+ 0 0 91 1,-0.2 162,-2.6 161,-0.1 2,-0.5 0.579 109.1 125.5 63.7 14.9 -0.1 -54.7 -6.3 47 51 A I E < -C 44 0C 13 -3,-2.2 -3,-1.6 160,-0.2 2,-0.9 -0.913 54.1-147.1 -99.7 126.8 2.5 -53.0 -8.5 48 52 A F E +C 43 0C 47 -2,-0.5 -5,-0.2 -5,-0.2 3,-0.1 -0.820 22.2 174.0 -91.7 106.5 2.9 -49.2 -8.0 49 53 A F E - 0 0 7 -7,-2.6 2,-0.3 -2,-0.9 11,-0.3 0.747 49.4 -88.8 -83.6 -27.6 3.8 -48.0 -11.5 50 54 A G E -C 42 0C 6 -8,-0.7 -8,-3.1 10,-0.1 -1,-0.3 -0.947 63.4 -32.9 143.2-168.9 3.7 -44.2 -10.8 51 55 A F E > S-C 41 0C 16 -2,-0.3 3,-2.2 -10,-0.2 2,-0.5 -0.638 81.1 -77.5 -89.3 138.6 1.2 -41.4 -10.7 52 56 A K T 3 S- 0 0 57 -12,-3.2 -14,-0.7 1,-0.3 -12,-0.4 -0.698 109.5 -10.2 -67.4 145.1 -1.6 -41.4 -13.2 53 57 A Y T 3 S+ 0 0 21 -2,-0.5 -1,-0.3 1,-0.2 91,-0.2 -0.322 88.0 133.7 -91.1 78.5 -0.3 -40.5 -15.9 54 58 A Q <> - 0 0 6 -3,-2.2 4,-1.4 1,-0.1 -1,-0.2 -0.106 62.4-108.1 -80.5 172.5 3.2 -39.2 -15.7 55 59 A C H > S+ 0 0 1 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.875 117.5 52.5 -74.5 -37.5 6.1 -40.1 -18.0 56 60 A V H > S+ 0 0 10 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.868 104.0 59.9 -64.4 -35.9 8.0 -42.2 -15.4 57 61 A E H > S+ 0 0 1 -6,-0.2 4,-2.4 1,-0.2 5,-0.2 0.938 107.7 44.1 -54.5 -49.9 4.7 -44.2 -14.8 58 62 A F H X S+ 0 0 1 -4,-1.4 4,-3.4 2,-0.2 5,-0.2 0.910 111.5 53.6 -61.7 -44.4 4.7 -45.2 -18.5 59 63 A A H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.905 113.4 42.7 -54.9 -46.2 8.5 -46.0 -18.5 60 64 A R H X S+ 0 0 13 -4,-2.5 4,-1.8 -11,-0.3 11,-0.2 0.906 116.7 45.5 -69.3 -47.3 8.0 -48.3 -15.5 61 65 A R H X S+ 0 0 6 -4,-2.4 4,-2.3 -5,-0.2 5,-0.3 0.941 115.5 48.9 -63.2 -44.7 4.9 -50.0 -16.7 62 66 A W H X S+ 0 0 1 -4,-3.4 4,-3.2 -5,-0.2 5,-0.4 0.943 109.7 51.1 -57.0 -51.5 6.4 -50.4 -20.2 63 67 A L H X>S+ 0 0 0 -4,-2.4 4,-1.9 -5,-0.2 6,-1.3 0.854 112.5 47.0 -58.1 -34.6 9.6 -51.9 -18.9 64 68 A L H X5S+ 0 0 2 -4,-1.8 4,-1.2 4,-0.3 -1,-0.2 0.929 117.6 39.6 -73.9 -47.8 7.7 -54.4 -16.8 65 69 A V H <5S+ 0 0 49 -4,-2.3 128,-0.2 -5,-0.2 -2,-0.2 0.929 123.5 40.1 -66.8 -44.6 5.3 -55.6 -19.5 66 70 A R H <5S+ 0 0 43 -4,-3.2 127,-2.7 -5,-0.3 -3,-0.2 0.902 138.3 7.2 -77.3 -44.3 7.9 -55.5 -22.3 67 71 A K H <5S- 0 0 17 -4,-1.9 -3,-0.2 -5,-0.4 -2,-0.2 0.502 90.0-119.1-119.0 -4.1 11.0 -57.0 -20.5 68 72 A G S < S- 0 0 42 1,-0.1 3,-1.9 525,-0.1 4,-0.4 -0.889 73.0-139.3-107.7 129.3 12.9 -36.7 -11.8 77 81 A A G > S+ 0 0 0 -2,-0.5 3,-1.4 1,-0.3 4,-0.3 0.793 101.2 61.3 -52.2 -36.7 12.8 -38.3 -15.2 78 82 A C G > S+ 0 0 8 46,-2.5 3,-1.2 1,-0.3 -1,-0.3 0.763 93.8 66.0 -66.7 -21.3 16.1 -36.9 -16.3 79 83 A H G X S+ 0 0 15 -3,-1.9 3,-1.6 1,-0.3 -1,-0.3 0.637 78.8 80.3 -79.0 -15.1 17.7 -38.8 -13.4 80 84 A I G X S+ 0 0 1 -3,-1.4 3,-1.6 -4,-0.4 -1,-0.3 0.770 78.6 71.1 -54.6 -27.7 16.8 -42.1 -15.1 81 85 A F G < S+ 0 0 15 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.736 94.6 54.2 -65.9 -22.4 19.9 -41.5 -17.4 82 86 A Q G < S+ 0 0 74 -3,-1.6 -1,-0.3 -4,-0.1 -2,-0.2 0.397 81.2 125.3 -90.9 2.6 22.1 -42.3 -14.3 83 87 A L < + 0 0 3 -3,-1.6 3,-0.1 -4,-0.2 -3,-0.0 -0.406 25.6 165.6 -59.0 126.2 20.4 -45.7 -13.7 84 88 A K + 0 0 117 1,-0.3 13,-1.6 -2,-0.2 2,-0.4 0.562 61.3 39.1-113.2 -15.1 22.7 -48.6 -13.5 85 89 A E E + E 0 96D 102 11,-0.3 -1,-0.3 9,-0.0 2,-0.2 -0.992 50.0 173.1-149.4 123.0 20.5 -51.4 -12.1 86 90 A V E - E 0 95D 1 9,-3.0 9,-3.1 -2,-0.4 2,-0.4 -0.650 31.3-117.5-109.8 178.7 16.9 -52.5 -12.4 87 91 A R E -DE 70 94D 101 -17,-1.7 -17,-3.7 7,-0.2 2,-0.4 -0.956 19.8-112.3-122.3 142.7 15.4 -55.7 -10.8 88 92 A D E > -D 69 0D 22 5,-3.3 4,-2.8 -2,-0.4 -19,-0.2 -0.597 28.3-140.5 -69.4 123.0 13.9 -58.8 -12.3 89 93 A A T 4 S+ 0 0 0 -21,-2.0 114,-3.2 -2,-0.4 117,-0.2 0.834 95.5 41.3 -57.3 -37.4 10.2 -58.6 -11.3 90 94 A A T 4 S+ 0 0 55 -22,-0.4 -1,-0.2 112,-0.2 -21,-0.1 0.846 130.5 22.3 -82.9 -38.8 9.8 -62.3 -10.6 91 95 A T T 4 S- 0 0 59 2,-0.1 -2,-0.2 112,-0.1 -1,-0.1 0.682 88.8-132.9-102.1 -17.1 13.1 -63.0 -8.8 92 96 A T < + 0 0 38 -4,-2.8 -3,-0.1 1,-0.3 3,-0.1 0.410 54.6 151.8 65.6 4.0 14.1 -59.6 -7.5 93 97 A E - 0 0 135 -6,-0.1 -5,-3.3 -5,-0.1 -1,-0.3 -0.375 51.5-106.7 -63.7 143.5 17.6 -60.4 -8.9 94 98 A S E -E 87 0D 70 -7,-0.2 2,-0.4 -3,-0.1 -7,-0.2 -0.440 34.2-166.9 -75.8 141.5 19.5 -57.3 -10.0 95 99 A F E -E 86 0D 36 -9,-3.1 -9,-3.0 -2,-0.1 2,-0.4 -0.999 15.5-131.5-133.8 131.6 20.0 -56.6 -13.7 96 100 A A E -E 85 0D 69 -2,-0.4 -11,-0.3 -11,-0.2 2,-0.2 -0.657 16.1-154.3 -93.1 131.4 22.4 -54.1 -15.1 97 101 A V - 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0 0 68 -2,-0.7 -2,-0.1 1,-0.1 55,-0.0 -0.422 25.7-106.9 -66.2 140.0 23.0 -46.4 -33.1 108 112 A P - 0 0 4 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.342 36.1-147.3 -62.6 158.5 20.0 -46.3 -30.9 109 113 A E - 0 0 115 -3,-0.1 3,-0.2 1,-0.1 21,-0.2 -0.924 20.5 -95.3-126.7 147.1 18.0 -49.6 -30.6 110 114 A A S S+ 0 0 43 -2,-0.3 21,-0.2 1,-0.2 22,-0.1 -0.183 104.2 36.7 -47.8 147.6 14.4 -50.5 -30.1 111 115 A D S S+ 0 0 20 19,-2.4 76,-0.4 1,-0.3 2,-0.3 0.916 87.2 124.1 68.4 48.9 13.3 -51.2 -26.5 112 116 A A E -H 130 0E 0 18,-0.9 18,-2.8 -3,-0.2 2,-0.8 -0.931 64.0-114.1-132.4 152.4 15.4 -48.6 -24.8 113 117 A L E -HI 129 185E 0 72,-2.1 72,-1.8 -2,-0.3 2,-0.4 -0.840 27.4-152.6 -96.0 112.2 14.5 -45.7 -22.5 114 118 A L E -HI 128 184E 0 14,-1.5 14,-2.3 -2,-0.8 2,-0.4 -0.682 11.0-160.7 -84.4 129.5 15.2 -42.3 -24.0 115 119 A V E -HI 127 183E 0 68,-2.4 67,-2.5 -2,-0.4 68,-1.0 -0.947 4.9-155.5-122.0 127.4 15.9 -39.5 -21.5 116 120 A Y E -H 126 0E 2 10,-2.7 10,-1.1 -2,-0.4 -35,-0.1 -0.743 25.2-114.1 -94.7 147.5 15.7 -35.8 -22.2 117 121 A P - 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