==== 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 04-MAR-08 2VPS . COMPND 2 MOLECULE: TRYPANOTHIONE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEISHMANIA MAJOR; . AUTHOR P.K.FYFE,S.L.OZA,A.H.FAIRLAMB,W.N.HUNTER . 603 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27844.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 61.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 18.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 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 . 46 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 18.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 2 2 2 1 0 1 0 1 1 1 0 1 0 0 0 0 0 0 0 0 0 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 2 0 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 PARALLEL BRIDGES PER LADDER . 5 4 3 5 3 3 0 1 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 . 3 3 2 1 0 0 1 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 2 A S 0 0 169 0, 0.0 2,-1.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-114.4 -1.7 32.2 47.1 2 3 A S + 0 0 123 2,-0.0 2,-0.7 1,-0.0 0, 0.0 0.153 360.0 97.0 68.7 -19.5 0.4 30.0 49.6 3 4 A L - 0 0 61 -2,-1.2 4,-0.2 1,-0.2 -1,-0.0 -0.952 51.8-169.5-122.9 105.7 2.4 27.9 47.2 4 5 A Q S S+ 0 0 181 -2,-0.7 2,-0.4 2,-0.1 -1,-0.2 0.928 74.7 52.4 -72.6 -51.9 5.9 29.4 46.6 5 6 A R S S- 0 0 50 1,-0.1 3,-0.1 3,-0.0 483,-0.0 -0.730 106.1 -97.4 -79.9 138.7 7.0 27.2 43.7 6 7 A A - 0 0 71 -2,-0.4 2,-0.1 1,-0.1 -2,-0.1 -0.236 31.6-114.2 -53.8 137.9 4.4 27.2 40.9 7 8 A S - 0 0 69 -4,-0.2 2,-0.3 303,-0.1 303,-0.2 -0.487 38.4-149.5 -60.7 147.3 1.9 24.4 40.6 8 9 A V E +a 310 0A 20 301,-2.1 303,-2.5 -2,-0.1 2,-0.3 -0.922 23.6 162.0-123.6 148.7 2.6 22.6 37.4 9 10 A S E -a 311 0A 32 -2,-0.3 303,-0.2 301,-0.2 301,-0.0 -0.973 48.9-115.6-153.7 164.6 0.3 20.7 35.0 10 11 A F S S+ 0 0 17 301,-1.2 2,-1.2 -2,-0.3 302,-0.1 0.646 96.7 90.9 -76.6 -13.0 0.4 19.3 31.4 11 12 A N S S- 0 0 122 300,-0.1 -1,-0.1 3,-0.0 3,-0.1 -0.707 77.3-152.8 -79.1 94.7 -2.5 21.8 30.7 12 13 A K > - 0 0 51 -2,-1.2 3,-0.6 23,-0.2 2,-0.2 -0.337 21.0 -96.5 -76.6 150.5 -0.4 24.7 29.6 13 14 A P T 3 S+ 0 0 127 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.470 110.6 26.4 -66.6 135.7 -1.5 28.3 30.0 14 15 A G T 3 S+ 0 0 58 1,-0.4 138,-0.3 -2,-0.2 -3,-0.0 -0.448 98.3 105.5 112.7 -51.0 -3.0 29.6 26.7 15 16 A H < - 0 0 71 -3,-0.6 -1,-0.4 -2,-0.1 136,-0.2 -0.219 59.0-145.4 -66.9 143.3 -4.1 26.1 25.5 16 17 A I - 0 0 31 134,-1.9 19,-0.4 1,-0.1 3,-0.1 -0.776 37.1 -75.0-107.4 158.2 -7.8 25.0 25.5 17 18 A P > - 0 0 94 0, 0.0 3,-2.5 0, 0.0 16,-0.4 -0.064 58.7 -86.4 -53.4 145.9 -9.1 21.4 26.1 18 19 A F T 3 S+ 0 0 52 1,-0.3 16,-0.2 16,-0.1 3,-0.1 -0.235 116.9 16.7 -45.1 127.7 -8.8 18.7 23.5 19 20 A G T 3 S+ 0 0 26 14,-2.7 -1,-0.3 1,-0.3 2,-0.2 0.374 88.9 132.3 85.0 -6.9 -11.9 19.0 21.2 20 21 A A < - 0 0 32 -3,-2.5 13,-2.1 13,-0.1 2,-0.5 -0.554 67.9-106.2 -71.8 145.4 -12.9 22.5 22.3 21 22 A V E -B 32 0B 45 11,-0.2 11,-0.2 -2,-0.2 3,-0.1 -0.633 31.9-172.9 -72.5 119.4 -13.7 24.8 19.4 22 23 A Q E - 0 0 1 9,-3.3 131,-2.4 -2,-0.5 2,-0.3 0.863 59.1 -62.4 -78.7 -39.1 -10.9 27.3 18.9 23 24 A G E -B 31 0B 10 8,-0.9 8,-2.9 129,-0.2 2,-0.4 -0.949 52.0 -85.6 171.7-177.9 -12.7 29.3 16.2 24 25 A Y E -B 30 0B 130 131,-0.3 3,-0.1 -2,-0.3 4,-0.0 -0.901 23.5-138.0-118.0 133.5 -14.2 29.2 12.7 25 26 A A E >> -B 29 0B 1 4,-3.0 4,-1.8 -2,-0.4 3,-1.4 -0.631 55.4 -74.3 -78.0 151.3 -12.7 29.7 9.3 26 27 A P T 34 S+ 0 0 34 0, 0.0 -1,-0.1 0, 0.0 43,-0.0 -0.191 127.6 44.4 -46.4 131.0 -14.8 31.8 6.9 27 28 A G T 34 S- 0 0 26 1,-0.1 172,-0.2 -3,-0.1 173,-0.1 0.327 130.0 -82.4 101.9 -3.4 -17.6 29.5 5.8 28 29 A G T <4 S+ 0 0 49 -3,-1.4 -1,-0.1 1,-0.2 -5,-0.0 0.825 76.8 155.3 78.4 34.3 -18.2 28.2 9.3 29 30 A V E < -B 25 0B 0 -4,-1.8 -4,-3.0 36,-0.0 -1,-0.2 -0.833 33.8-143.8 -96.3 109.3 -15.5 25.6 9.4 30 31 A P E -B 24 0B 19 0, 0.0 2,-0.5 0, 0.0 -6,-0.2 -0.436 4.1-146.8 -80.8 145.7 -14.5 25.0 13.0 31 32 A A E -B 23 0B 0 -8,-2.9 -9,-3.3 -2,-0.1 -8,-0.9 -0.947 16.9-152.7-107.1 124.5 -11.0 24.3 14.2 32 33 A Y E -B 21 0B 58 -2,-0.5 115,-0.4 -11,-0.2 2,-0.3 -0.717 20.3-106.5 -96.8 150.0 -10.7 22.0 17.3 33 34 A S - 0 0 0 -13,-2.1 -14,-2.7 -16,-0.4 -13,-0.1 -0.570 15.5-161.3 -71.3 129.7 -7.9 21.9 19.8 34 35 A N - 0 0 0 -2,-0.3 2,-2.8 -16,-0.2 5,-0.3 -0.068 43.7-118.1 -96.9 29.5 -5.5 19.0 19.7 35 36 A K S S- 0 0 59 -19,-0.4 2,-0.3 -18,-0.1 -23,-0.2 -0.346 74.7 -25.8 69.8 -60.2 -4.4 19.8 23.3 36 37 A H S > S- 0 0 28 -2,-2.8 3,-1.5 -21,-0.1 113,-0.1 -0.960 90.6 -49.0-168.2 173.7 -0.8 20.5 22.4 37 38 A D T 3 S+ 0 0 72 -2,-0.3 3,-0.1 1,-0.2 111,-0.1 -0.158 118.9 7.1 -52.0 144.4 2.0 19.8 19.9 38 39 A H T 3 S+ 0 0 54 568,-0.5 2,-0.3 109,-0.3 -1,-0.2 0.608 87.4 146.1 62.4 12.6 2.6 16.2 19.0 39 40 A Y < - 0 0 18 -3,-1.5 2,-0.4 -5,-0.3 -1,-0.2 -0.605 29.1-166.0 -77.2 141.6 -0.4 14.9 20.9 40 41 A F - 0 0 18 -2,-0.3 530,-0.4 1,-0.1 16,-0.1 -0.915 16.2-175.6-137.1 114.3 -2.1 11.9 19.3 41 42 A S - 0 0 2 14,-0.8 229,-0.2 -2,-0.4 230,-0.1 0.719 29.1-139.6 -76.2 -26.7 -5.5 10.7 20.3 42 43 A G + 0 0 7 1,-0.2 2,-0.4 13,-0.2 225,-0.3 0.432 63.1 124.4 73.4 4.7 -5.7 7.6 18.1 43 44 A E - 0 0 51 12,-0.3 12,-3.4 223,-0.1 -1,-0.2 -0.819 54.5-136.7-106.2 133.4 -9.3 8.5 17.4 44 45 A R E -C 54 0C 56 -2,-0.4 2,-0.8 10,-0.2 10,-0.2 -0.550 8.6-134.2 -86.2 147.2 -10.9 9.0 14.0 45 46 A N E +C 53 0C 28 8,-3.1 7,-3.0 -2,-0.2 8,-0.7 -0.894 38.5 161.6 -97.3 103.8 -13.3 11.8 12.9 46 47 A I E +C 51 0C 72 -2,-0.8 2,-0.4 5,-0.2 5,-0.2 -0.985 14.7 174.2-127.7 118.6 -16.1 10.2 11.0 47 48 A E E > S-C 50 0C 128 3,-1.4 3,-2.5 -2,-0.4 -2,-0.0 -0.993 80.5 -11.9-111.0 128.6 -19.5 11.7 10.2 48 49 A D T 3 S- 0 0 138 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.898 129.7 -54.9 53.6 46.1 -21.9 9.7 7.9 49 50 A N T 3 S+ 0 0 90 1,-0.2 162,-2.8 161,-0.1 2,-0.8 0.570 106.1 131.6 56.3 16.0 -19.0 7.4 6.9 50 51 A I E < -C 47 0C 12 -3,-2.5 -3,-1.4 160,-0.2 2,-0.7 -0.854 49.0-150.4 -97.7 111.5 -16.8 10.3 5.8 51 52 A F E +C 46 0C 28 -2,-0.8 -5,-0.2 -5,-0.2 3,-0.1 -0.704 21.2 173.4 -78.9 113.7 -13.4 9.9 7.3 52 53 A F E - 0 0 20 -7,-3.0 2,-0.3 -2,-0.7 11,-0.3 0.753 49.8 -84.0 -91.5 -30.0 -12.1 13.4 7.8 53 54 A G E -C 45 0C 5 -8,-0.7 -8,-3.1 10,-0.1 -1,-0.4 -0.926 62.3 -39.3 144.3-177.0 -8.9 12.7 9.7 54 55 A F E > S-C 44 0C 22 -2,-0.3 3,-2.5 -10,-0.2 2,-0.3 -0.625 78.1 -75.1 -87.8 143.7 -7.7 12.1 13.2 55 56 A K T 3 S- 0 0 57 -12,-3.4 -14,-0.8 1,-0.3 -12,-0.3 -0.521 111.8 -16.2 -60.3 140.7 -9.1 14.0 16.2 56 57 A Y T 3 S+ 0 0 27 -2,-0.3 -1,-0.3 1,-0.2 -22,-0.1 -0.107 90.6 136.6 -81.2 88.2 -7.7 16.8 15.8 57 58 A Q <> - 0 0 6 -3,-2.5 4,-1.4 1,-0.1 -1,-0.2 -0.269 61.3-105.0 -91.8 171.5 -4.7 16.9 13.5 58 59 A C H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 88,-0.1 0.844 118.2 49.5 -67.5 -35.6 -3.8 19.5 10.8 59 60 A V H > S+ 0 0 14 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.875 102.9 62.5 -71.3 -36.1 -4.7 17.4 7.8 60 61 A E H > S+ 0 0 1 1,-0.2 4,-2.3 -6,-0.2 5,-0.2 0.909 107.6 44.0 -54.7 -43.0 -8.1 16.6 9.4 61 62 A F H X S+ 0 0 0 -4,-1.4 4,-3.4 2,-0.2 5,-0.3 0.958 110.6 53.9 -66.2 -50.7 -8.8 20.3 9.2 62 63 A A H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.916 114.3 42.6 -43.9 -50.3 -7.4 20.7 5.7 63 64 A R H X S+ 0 0 13 -4,-3.0 4,-1.9 -11,-0.3 11,-0.2 0.919 115.9 45.3 -73.2 -45.5 -9.8 17.9 4.5 64 65 A R H X S+ 0 0 17 -4,-2.3 4,-2.1 -5,-0.3 5,-0.2 0.935 114.7 51.0 -59.5 -45.1 -12.8 19.0 6.4 65 66 A W H X S+ 0 0 2 -4,-3.4 4,-2.8 -5,-0.2 5,-0.3 0.902 106.5 53.1 -62.2 -44.6 -12.2 22.6 5.3 66 67 A L H X>S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 6,-1.2 0.889 109.8 49.0 -63.0 -39.5 -11.9 21.6 1.7 67 68 A L H X5S+ 0 0 9 -4,-1.9 4,-1.6 4,-0.3 136,-0.2 0.963 117.5 38.4 -58.8 -54.3 -15.3 19.8 1.7 68 69 A V H <5S+ 0 0 52 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.919 124.2 39.6 -69.3 -41.7 -17.2 22.6 3.3 69 70 A R H <5S+ 0 0 13 -4,-2.8 127,-2.1 -5,-0.2 -1,-0.2 0.782 137.3 6.8 -80.8 -33.4 -15.5 25.4 1.5 70 71 A K H <5S- 0 0 18 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.425 90.1-117.1-131.3 -7.7 -15.1 24.1 -2.0 71 72 A G S < S- 0 0 35 519,-0.2 3,-2.2 1,-0.1 4,-0.4 -0.916 78.2-129.2-113.5 133.6 2.3 13.1 6.0 80 81 A A G > S+ 0 0 0 -2,-0.4 3,-2.4 1,-0.3 4,-0.2 0.860 105.4 59.5 -40.7 -48.5 0.9 16.7 5.8 81 82 A C G > S+ 0 0 8 46,-2.4 3,-1.3 1,-0.3 4,-0.3 0.687 88.4 72.5 -65.1 -18.9 3.7 17.9 3.6 82 83 A H G X S+ 0 0 35 -3,-2.2 3,-1.4 1,-0.3 -1,-0.3 0.671 76.1 82.6 -71.0 -17.4 2.9 15.4 0.9 83 84 A I G X S+ 0 0 0 -3,-2.4 3,-2.0 -4,-0.4 -1,-0.3 0.836 81.4 62.3 -49.3 -38.4 -0.1 17.5 0.2 84 85 A F G < S+ 0 0 23 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.771 97.6 57.6 -65.2 -22.9 2.2 19.8 -1.9 85 86 A Q G < S+ 0 0 137 -3,-1.4 -1,-0.3 -4,-0.3 2,-0.3 0.338 81.1 117.0 -87.6 5.0 2.9 16.9 -4.3 86 87 A L < - 0 0 27 -3,-2.0 3,-0.1 1,-0.2 -3,-0.0 -0.572 39.0-178.9 -71.3 134.2 -0.9 16.4 -5.0 87 88 A K + 0 0 161 1,-0.3 13,-1.5 -2,-0.3 2,-0.3 0.687 68.7 17.5-100.7 -29.2 -1.8 16.9 -8.6 88 89 A E E - E 0 99D 107 11,-0.2 -1,-0.3 13,-0.0 11,-0.2 -0.999 54.5-166.2-147.3 147.0 -5.5 16.3 -8.2 89 90 A V E - E 0 98D 2 9,-2.6 9,-2.4 -2,-0.3 2,-0.3 -0.385 32.1-106.7-108.2-167.7 -8.2 16.1 -5.6 90 91 A R E -DE 73 97D 110 -17,-1.7 -17,-3.2 7,-0.2 2,-0.5 -0.936 19.5-112.8-130.0 155.3 -11.8 14.7 -6.0 91 92 A D E > -D 72 0D 20 5,-1.4 4,-2.3 -2,-0.3 -19,-0.2 -0.731 19.5-137.5 -90.3 126.1 -15.3 16.1 -6.4 92 93 A A T 4 S+ 0 0 3 -21,-2.3 114,-2.7 -2,-0.5 -1,-0.1 0.785 100.0 29.4 -47.6 -36.9 -17.7 15.3 -3.5 93 94 A A T 4 S+ 0 0 60 -22,-0.3 -1,-0.2 112,-0.2 -21,-0.1 0.912 129.9 28.9 -94.5 -51.8 -20.6 14.5 -5.9 94 95 A T T 4 S- 0 0 68 2,-0.1 -2,-0.2 1,-0.1 3,-0.1 0.621 82.4-140.7 -90.4 -13.7 -19.2 13.2 -9.1 95 96 A T < + 0 0 38 -4,-2.3 -3,-0.1 1,-0.2 3,-0.1 0.276 54.0 144.1 60.5 -8.3 -15.9 11.5 -7.8 96 97 A E - 0 0 132 -6,-0.1 -5,-1.4 1,-0.1 -1,-0.2 -0.334 58.2-107.8 -59.0 134.3 -14.4 12.9 -11.1 97 98 A S E -E 90 0D 63 -7,-0.2 2,-0.4 -3,-0.1 -7,-0.2 -0.249 33.2-152.0 -63.4 156.8 -10.8 14.0 -10.3 98 99 A F E -E 89 0D 37 -9,-2.4 -9,-2.6 -3,-0.1 2,-0.5 -0.998 15.4-116.0-143.0 130.6 -10.1 17.7 -10.2 99 100 A A E -E 88 0D 66 -2,-0.4 -11,-0.2 -11,-0.2 2,-0.2 -0.534 24.1-164.9 -79.2 114.9 -6.8 19.6 -11.0 100 101 A V - 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