==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SYNTHASE 26-SEP-05 2C27 . COMPND 2 MOLECULE: MYCOTHIOL SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR M.W.VETTING,M.YU,P.M.RENDLE,J.S.BLANCHARD . 301 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15613.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 199 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 21.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 0.3 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 . 13 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 74 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 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 0 1 0 1 2 0 1 1 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 PARALLEL BRIDGES PER LADDER . 2 0 1 0 2 2 2 0 0 1 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 0 0 0 0 0 1 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 D 0 0 148 0, 0.0 46,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 109.0 -16.2 14.6 0.5 2 6 A W - 0 0 62 44,-0.1 2,-0.4 42,-0.1 44,-0.2 -0.504 360.0-159.0 -72.7 139.4 -15.2 14.2 4.1 3 7 A R B -A 45 0A 98 42,-2.5 42,-2.4 -2,-0.2 3,-0.1 -0.949 13.2-157.1-116.0 141.3 -17.0 11.5 6.1 4 8 A S S S+ 0 0 83 -2,-0.4 2,-0.3 1,-0.2 39,-0.3 0.518 81.9 13.2 -93.2 -7.0 -17.1 11.5 9.9 5 9 A A S S- 0 0 48 40,-0.1 2,-0.4 37,-0.1 -1,-0.2 -0.956 73.7-132.1-160.7 154.9 -17.7 7.7 10.2 6 10 A L - 0 0 16 32,-0.5 2,-0.0 34,-0.3 -3,-0.0 -0.873 19.3-120.9-116.5 145.1 -17.4 4.8 7.9 7 11 A T > - 0 0 76 -2,-0.4 4,-2.6 1,-0.1 5,-0.2 -0.322 35.9-103.1 -76.0 165.5 -19.8 1.9 7.2 8 12 A A H > S+ 0 0 78 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.862 123.9 49.9 -55.7 -38.1 -18.7 -1.6 7.8 9 13 A D H > S+ 0 0 111 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.893 109.1 50.4 -69.0 -41.2 -18.3 -2.1 4.1 10 14 A E H > S+ 0 0 35 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.886 109.5 52.5 -62.0 -40.4 -16.2 1.0 3.7 11 15 A Q H X S+ 0 0 47 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.924 107.7 50.3 -62.0 -44.4 -14.0 -0.2 6.5 12 16 A R H X S+ 0 0 192 -4,-2.0 4,-2.0 -5,-0.2 -1,-0.2 0.901 110.9 50.0 -60.0 -40.7 -13.5 -3.5 4.8 13 17 A S H X S+ 0 0 40 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.888 111.7 46.8 -66.1 -38.7 -12.5 -1.8 1.6 14 18 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.911 110.6 53.2 -71.6 -39.8 -10.0 0.5 3.3 15 19 A R H X S+ 0 0 110 -4,-2.8 4,-2.7 -5,-0.2 5,-0.2 0.893 107.5 50.9 -61.2 -40.0 -8.5 -2.4 5.2 16 20 A A H X S+ 0 0 55 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.895 110.6 49.9 -62.6 -41.7 -8.0 -4.3 1.9 17 21 A L H X S+ 0 0 7 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.928 112.8 47.2 -61.7 -45.6 -6.2 -1.2 0.5 18 22 A V H X S+ 0 0 5 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.930 114.5 44.4 -63.7 -45.7 -4.0 -0.9 3.5 19 23 A T H X S+ 0 0 92 -4,-2.7 4,-1.6 2,-0.2 -2,-0.2 0.899 113.4 50.4 -69.8 -36.5 -3.0 -4.6 3.6 20 24 A A H X S+ 0 0 50 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.925 112.4 47.9 -66.1 -37.9 -2.4 -4.9 -0.1 21 25 A T H X S+ 0 0 0 -4,-2.1 4,-3.1 -5,-0.2 6,-0.4 0.850 105.3 58.6 -71.0 -35.1 -0.2 -1.8 0.1 22 26 A T H X S+ 0 0 30 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.898 106.8 48.7 -59.7 -40.0 1.7 -3.2 3.0 23 27 A A H < S+ 0 0 84 -4,-1.6 -2,-0.2 2,-0.2 -1,-0.2 0.912 115.7 43.1 -67.0 -42.1 2.6 -6.2 1.0 24 28 A V H < S+ 0 0 96 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.931 122.7 34.8 -72.1 -45.6 3.8 -4.1 -2.0 25 29 A D H < S- 0 0 46 -4,-3.1 -1,-0.2 2,-0.2 -2,-0.2 0.632 98.5-128.3 -84.5 -17.7 5.7 -1.4 -0.1 26 30 A G S < S+ 0 0 67 -4,-1.8 2,-0.3 -5,-0.3 -3,-0.1 0.493 84.6 69.8 84.5 2.2 7.1 -3.6 2.7 27 31 A V S S- 0 0 37 -6,-0.4 -2,-0.2 -5,-0.2 -1,-0.1 -0.987 92.4-102.2-149.9 141.5 5.8 -1.2 5.4 28 32 A A - 0 0 42 -2,-0.3 78,-0.1 1,-0.1 -9,-0.1 -0.513 25.8-145.6 -67.9 134.6 2.2 -0.4 6.5 29 33 A P S S+ 0 0 19 0, 0.0 45,-0.4 0, 0.0 77,-0.4 0.748 82.7 32.9 -73.9 -26.3 1.1 2.9 5.0 30 34 A V S S- 0 0 4 43,-0.1 43,-0.0 -12,-0.1 75,-0.0 -0.956 89.9-111.0-128.1 153.5 -1.0 3.9 8.0 31 35 A G >> - 0 0 22 -2,-0.3 4,-1.4 1,-0.1 3,-0.7 -0.174 32.7 -98.9 -79.7 169.8 -0.4 3.1 11.7 32 36 A E H 3> S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.855 119.8 60.8 -59.7 -34.3 -2.3 0.8 14.0 33 37 A Q H 3> S+ 0 0 56 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.867 101.1 54.6 -64.9 -33.0 -4.2 3.8 15.6 34 38 A V H <> S+ 0 0 2 -3,-0.7 4,-1.1 1,-0.2 -1,-0.2 0.900 105.4 52.8 -66.5 -40.2 -5.7 4.6 12.1 35 39 A L H < S+ 0 0 42 -4,-1.4 4,-0.4 1,-0.2 3,-0.3 0.876 110.3 47.8 -62.2 -38.6 -7.0 1.0 11.8 36 40 A R H >< S+ 0 0 27 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.904 108.5 56.1 -66.9 -37.2 -8.7 1.4 15.2 37 41 A E H >< S+ 0 0 15 -4,-2.3 3,-1.7 1,-0.2 6,-0.3 0.716 88.2 76.8 -66.0 -21.7 -10.1 4.8 14.1 38 42 A L T 3< S+ 0 0 1 -4,-1.1 -32,-0.5 -3,-0.3 -1,-0.2 0.834 101.5 40.6 -58.7 -31.5 -11.8 3.2 11.0 39 43 A G T < S+ 0 0 35 -3,-1.2 -1,-0.3 -4,-0.4 2,-0.2 0.164 108.9 69.3-103.5 19.1 -14.5 1.8 13.3 40 44 A Q S < S- 0 0 83 -3,-1.7 -34,-0.3 -4,-0.0 3,-0.2 -0.710 76.7-125.1-124.3-179.4 -15.0 4.8 15.6 41 45 A Q S S+ 0 0 120 -2,-0.2 -3,-0.1 1,-0.1 -4,-0.1 0.051 80.7 96.3-117.8 28.2 -16.4 8.3 15.1 42 46 A R S S+ 0 0 82 -5,-0.2 2,-0.2 2,-0.0 -1,-0.1 0.597 80.2 41.7 -93.7 -12.2 -13.5 10.4 16.3 43 47 A T S S- 0 0 6 -6,-0.3 2,-0.4 -39,-0.3 19,-0.2 -0.658 75.7-110.4-129.3-178.5 -11.7 11.3 13.1 44 48 A E E - B 0 61A 62 17,-2.5 17,-2.7 -2,-0.2 2,-0.3 -0.900 27.6-159.3-120.7 152.1 -12.4 12.3 9.5 45 49 A H E -AB 3 60A 0 -42,-2.4 -42,-2.5 -2,-0.4 2,-0.4 -0.955 12.4-160.4-134.6 145.7 -11.9 10.3 6.4 46 50 A L E - B 0 59A 13 13,-2.1 13,-2.0 -2,-0.3 2,-0.4 -0.994 13.4-168.6-122.8 131.6 -11.5 10.8 2.7 47 51 A L E - B 0 58A 48 -46,-0.5 2,-0.5 -2,-0.4 11,-0.2 -0.957 4.7-161.7-121.9 133.1 -12.2 7.9 0.3 48 52 A V E - B 0 57A 37 9,-2.3 8,-2.8 -2,-0.4 9,-1.6 -0.984 11.8-156.3-116.8 123.4 -11.3 8.1 -3.4 49 53 A A E - B 0 55A 67 -2,-0.5 6,-0.2 6,-0.3 2,-0.0 -0.596 12.7-122.8 -97.3 153.9 -13.0 5.5 -5.6 50 54 A G 0 0 25 4,-2.0 -1,-0.1 -2,-0.2 7,-0.0 -0.133 360.0 360.0 -81.1-173.8 -11.8 4.2 -9.0 51 55 A S 0 0 171 -2,-0.0 -1,-0.1 0, 0.0 -2,-0.0 0.916 360.0 360.0 -89.0 360.0 -13.8 4.5 -12.3 52 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 53 59 A G 0 0 83 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 102.8 -14.6 0.6 -8.6 54 60 A P - 0 0 91 0, 0.0 -4,-2.0 0, 0.0 2,-0.5 -0.044 360.0 -85.2 -63.5 173.2 -12.6 -0.3 -5.5 55 61 A I E +B 49 0A 25 -6,-0.2 -6,-0.3 1,-0.1 3,-0.1 -0.725 48.3 173.0 -82.6 127.2 -11.3 2.3 -3.1 56 62 A I E + 0 0 25 -8,-2.8 21,-3.0 -2,-0.5 2,-0.3 0.519 62.4 37.1-116.0 -3.8 -7.9 3.4 -4.5 57 63 A G E +BC 48 76A 0 -9,-1.6 -9,-2.3 19,-0.2 2,-0.3 -0.999 60.2 174.5-146.0 141.8 -7.1 6.3 -2.1 58 64 A Y E -BC 47 75A 0 17,-2.4 17,-2.2 -2,-0.3 2,-0.4 -0.996 4.9-177.5-148.5 138.6 -7.7 6.9 1.6 59 65 A L E -BC 46 74A 0 -13,-2.0 -13,-2.1 -2,-0.3 2,-0.4 -0.997 9.4-159.6-135.1 139.6 -6.7 9.6 4.1 60 66 A N E -BC 45 73A 0 13,-2.7 13,-1.8 -2,-0.4 2,-0.5 -0.945 5.9-165.6-112.4 136.8 -7.4 9.7 7.8 61 67 A L E -BC 44 72A 6 -17,-2.7 -17,-2.5 -2,-0.4 11,-0.2 -0.974 4.8-164.1-124.0 120.0 -7.3 13.1 9.6 62 68 A S E - C 0 71A 28 9,-3.3 9,-1.9 -2,-0.5 -19,-0.1 -0.841 17.1-129.2-101.7 138.6 -7.1 13.0 13.4 63 69 A P - 0 0 70 0, 0.0 5,-0.1 0, 0.0 -1,-0.0 -0.243 41.3 -70.8 -81.4 171.9 -7.9 16.2 15.3 64 70 A P + 0 0 89 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.261 56.4 175.8 -57.6 142.6 -5.8 17.7 18.0 65 71 A R B > -L 68 0B 89 3,-1.7 3,-2.1 107,-0.1 2,-0.0 -0.931 52.8 -32.6-152.6 130.4 -5.9 15.6 21.2 66 72 A G T 3 S- 0 0 68 -2,-0.3 110,-0.1 1,-0.3 107,-0.1 -0.305 128.0 -15.5 58.7-133.4 -3.9 16.3 24.4 67 73 A A T 3 S+ 0 0 67 104,-0.5 -1,-0.3 108,-0.1 2,-0.2 0.565 120.9 91.7 -82.5 -4.3 -0.5 17.8 23.7 68 74 A G B < -L 65 0B 13 -3,-2.1 -3,-1.7 104,-0.5 3,-0.1 -0.619 62.5-142.9 -98.8 157.5 -0.7 16.8 20.0 69 75 A G - 0 0 58 -5,-0.2 -4,-0.1 -2,-0.2 2,-0.1 -0.126 48.6 -52.7 -96.0-168.1 -2.0 18.7 16.9 70 76 A A - 0 0 14 30,-0.1 32,-2.1 -6,-0.1 2,-0.4 -0.403 56.2-169.7 -70.0 145.6 -3.9 17.4 13.8 71 77 A M E -Cd 62 102A 19 -9,-1.9 -9,-3.3 30,-0.2 2,-0.3 -0.999 6.9-162.8-140.7 137.6 -2.2 14.4 12.0 72 78 A A E -Cd 61 103A 0 30,-2.5 32,-2.0 -2,-0.4 2,-0.4 -0.917 4.9-173.8-120.8 146.9 -3.0 12.9 8.7 73 79 A E E +C 60 0A 17 -13,-1.8 -13,-2.7 -2,-0.3 2,-0.3 -0.977 16.8 174.7-133.3 145.8 -2.0 9.4 7.2 74 80 A L E -C 59 0A 42 30,-0.4 2,-0.3 -45,-0.4 -15,-0.2 -0.987 16.1-168.9-156.0 158.1 -2.8 8.5 3.7 75 81 A V E -C 58 0A 6 -17,-2.2 -17,-2.4 -2,-0.3 2,-0.4 -0.988 8.1-157.4-151.6 145.4 -2.3 5.8 1.1 76 82 A V E -C 57 0A 16 -2,-0.3 -19,-0.2 -19,-0.2 5,-0.1 -0.984 40.3 -98.4-125.1 133.4 -2.8 5.4 -2.7 77 83 A H > - 0 0 60 -21,-3.0 3,-2.2 -2,-0.4 4,-0.3 -0.152 35.1-120.8 -46.7 134.0 -3.2 1.9 -4.3 78 84 A P G > S+ 0 0 30 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.850 112.5 49.9 -52.4 -33.1 0.2 0.9 -5.8 79 85 A Q G 3 S+ 0 0 160 1,-0.2 -2,-0.1 3,-0.0 -23,-0.0 0.426 108.1 52.8 -89.2 3.7 -1.3 0.7 -9.3 80 86 A S G X S+ 0 0 13 -3,-2.2 3,-0.5 -24,-0.1 5,-0.4 0.196 82.6 125.6-118.3 13.6 -3.0 4.1 -9.1 81 87 A R T < + 0 0 71 -3,-0.8 -4,-0.0 -4,-0.3 0, 0.0 -0.301 60.3 31.4 -76.4 161.6 0.1 6.1 -8.2 82 88 A R T 3 S+ 0 0 250 1,-0.1 -1,-0.2 -2,-0.0 -3,-0.0 0.772 86.8 105.9 60.6 32.9 1.3 9.1 -10.1 83 89 A R S < S- 0 0 183 -3,-0.5 -2,-0.1 0, 0.0 -1,-0.1 0.195 98.8-102.8-117.5 7.8 -2.2 10.1 -11.1 84 90 A G S > S+ 0 0 42 3,-0.0 4,-2.3 4,-0.0 5,-0.1 0.488 88.3 120.7 87.5 4.6 -2.4 13.0 -8.6 85 91 A I H > S+ 0 0 36 -5,-0.4 4,-2.5 2,-0.2 5,-0.2 0.927 73.5 50.5 -68.3 -44.3 -4.5 11.3 -6.0 86 92 A G H > S+ 0 0 17 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.935 113.5 46.6 -59.8 -43.8 -2.0 11.6 -3.2 87 93 A T H > S+ 0 0 45 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.931 110.3 53.0 -63.4 -43.5 -1.6 15.4 -3.9 88 94 A A H X S+ 0 0 56 -4,-2.3 4,-1.7 1,-0.2 -1,-0.2 0.921 113.3 42.9 -59.0 -46.1 -5.4 15.9 -4.1 89 95 A M H X S+ 0 0 4 -4,-2.5 4,-1.9 2,-0.2 -1,-0.2 0.906 113.9 50.3 -68.9 -43.6 -5.9 14.2 -0.7 90 96 A A H X S+ 0 0 3 -4,-2.7 4,-2.5 -5,-0.2 -1,-0.2 0.897 109.5 51.2 -63.4 -40.7 -3.0 16.0 1.0 91 97 A R H X S+ 0 0 166 -4,-2.8 4,-2.6 -5,-0.2 5,-0.2 0.918 107.9 54.6 -63.7 -35.5 -4.2 19.4 -0.3 92 98 A A H X S+ 0 0 32 -4,-1.7 4,-2.1 -5,-0.3 -1,-0.2 0.904 109.8 45.3 -64.6 -39.8 -7.7 18.7 1.1 93 99 A A H X S+ 0 0 0 -4,-1.9 4,-1.9 2,-0.2 6,-0.2 0.934 112.4 50.6 -69.6 -42.3 -6.3 18.0 4.5 94 100 A L H <>S+ 0 0 25 -4,-2.5 5,-3.0 1,-0.2 4,-0.3 0.868 112.3 47.4 -62.0 -37.7 -4.1 21.1 4.4 95 101 A A H ><5S+ 0 0 80 -4,-2.6 3,-0.8 3,-0.2 -1,-0.2 0.902 109.5 53.7 -71.4 -37.3 -7.0 23.3 3.4 96 102 A K H 3<5S+ 0 0 91 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.846 117.8 35.4 -65.3 -33.8 -9.3 21.8 6.1 97 103 A T T ><5S- 0 0 28 -4,-1.9 3,-1.1 -5,-0.1 -1,-0.2 0.290 111.1-116.4-102.7 8.4 -6.8 22.5 8.9 98 104 A A T < 5S- 0 0 83 -3,-0.8 -3,-0.2 -4,-0.3 -4,-0.1 0.876 75.6 -52.1 56.9 37.6 -5.5 25.8 7.4 99 105 A G T 3 - 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