==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 11-FEB-04 1VA5 . COMPND 2 MOLECULE: ANTIGEN 85-C; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR D.R.RONNING,V.VISSA,G.S.BESRA,J.T.BELISLE,J.C.SACCHETTINI, . 566 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22054.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 411 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 32 5.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 53 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 179 31.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.7 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 8 3 1 0 0 2 2 2 0 0 0 0 0 0 0 2 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 2 4 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 0 2 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 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 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 0 A M 0 0 111 0, 0.0 2,-0.2 0, 0.0 53,-0.2 0.000 360.0 360.0 360.0 -32.7 -32.2 21.4 -17.1 2 1 A F - 0 0 152 50,-0.2 0, 0.0 1,-0.0 0, 0.0 -0.631 360.0-117.4 161.0 141.5 -29.4 19.0 -16.7 3 2 A S - 0 0 81 -2,-0.2 55,-0.2 1,-0.1 -1,-0.0 0.667 31.2-167.5 -64.3-126.2 -29.2 15.3 -15.5 4 3 A R + 0 0 42 53,-0.1 -1,-0.1 54,-0.1 47,-0.0 -0.031 21.1 137.3 175.9 -66.4 -27.1 14.8 -12.3 5 4 A P + 0 0 72 0, 0.0 -1,-0.0 0, 0.0 -2,-0.0 0.697 34.0 99.7 -14.4 160.8 -25.8 11.4 -10.8 6 5 A G S S+ 0 0 87 1,-0.6 0, 0.0 3,-0.0 0, 0.0 -0.124 80.1 113.4 131.8 -8.6 -22.6 10.1 -9.2 7 6 A L S S- 0 0 33 1,-0.1 2,-2.0 21,-0.0 -1,-0.6 -0.406 87.9 -99.5 -87.5 156.7 -24.7 10.8 -6.2 8 7 A P + 0 0 72 0, 0.0 21,-0.6 0, 0.0 2,-0.5 -0.400 59.9 156.7 -78.4 61.5 -26.3 8.4 -3.7 9 8 A V E -A 28 0A 23 -2,-2.0 2,-0.2 19,-0.2 19,-0.2 -0.792 21.8-163.9 -92.7 125.0 -29.7 8.3 -5.2 10 9 A E E -A 27 0A 84 17,-3.8 17,-2.7 -2,-0.5 2,-0.5 -0.694 16.5-139.7-108.4 161.4 -31.8 5.2 -4.3 11 10 A Y E -A 26 0A 101 -2,-0.2 2,-0.3 15,-0.2 15,-0.2 -0.968 28.9-169.8-121.7 111.2 -34.9 3.7 -5.8 12 11 A L E -A 25 0A 17 13,-3.4 13,-2.2 -2,-0.5 2,-0.6 -0.687 23.7-145.0-106.8 156.0 -37.3 2.3 -3.2 13 12 A Q E -A 24 0A 110 -2,-0.3 11,-0.2 11,-0.2 -2,-0.0 -0.928 23.2-173.6-117.7 101.8 -40.4 0.2 -3.2 14 13 A V E -A 23 0A 0 9,-2.9 9,-3.1 -2,-0.6 7,-0.1 -0.869 21.3-129.4-103.5 113.0 -42.7 1.4 -0.4 15 14 A P E -A 22 0A 73 0, 0.0 2,-0.6 0, 0.0 7,-0.2 -0.286 14.2-156.1 -60.1 136.9 -45.8 -0.6 0.3 16 15 A S E >> -A 21 0A 3 5,-2.5 5,-1.4 1,-0.2 4,-1.3 -0.911 10.1-174.6-117.6 101.3 -49.1 1.3 0.4 17 16 A A T 45S+ 0 0 96 -2,-0.6 -1,-0.2 1,-0.2 3,-0.1 0.865 86.9 54.0 -62.0 -35.4 -51.7 -0.6 2.4 18 17 A S T 45S+ 0 0 46 1,-0.2 75,-0.2 77,-0.1 -1,-0.2 0.832 117.3 34.5 -70.1 -32.5 -54.3 2.0 1.5 19 18 A M T 45S- 0 0 7 2,-0.2 -1,-0.2 -3,-0.2 -2,-0.2 0.491 102.7-128.6 -99.8 -4.2 -53.7 1.7 -2.2 20 19 A G T <5S+ 0 0 63 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.833 76.4 79.9 61.7 33.5 -53.0 -2.1 -2.2 21 20 A R E - 0 0 6 86,-0.1 3,-1.2 83,-0.1 35,-0.3 -0.115 47.9 -77.4 -90.1-169.1 -46.8 17.8 -11.7 41 40 A L T 3 S+ 0 0 25 1,-0.3 34,-2.6 33,-0.1 35,-0.1 0.864 127.2 52.0 -59.4 -41.1 -50.1 16.7 -13.4 42 41 A R T 3 S+ 0 0 143 32,-0.2 -1,-0.3 33,-0.1 32,-0.1 -0.033 78.1 168.1 -90.2 32.4 -48.4 14.4 -15.9 43 42 A A < - 0 0 3 -3,-1.2 31,-0.3 30,-0.2 2,-0.2 -0.193 23.7-144.2 -48.7 128.6 -46.4 12.4 -13.2 44 43 A Q - 0 0 100 3,-0.6 28,-1.0 28,-0.1 5,-0.1 -0.476 14.3-125.3 -94.7 167.6 -44.9 9.3 -14.8 45 44 A D S S+ 0 0 131 -2,-0.2 3,-0.1 26,-0.1 -21,-0.1 0.501 102.5 51.6 -90.9 -5.5 -44.4 5.8 -13.3 46 45 A D S S+ 0 0 65 1,-0.3 2,-0.3 26,-0.0 -1,-0.1 0.888 118.7 3.8 -96.2 -49.7 -40.7 5.6 -14.0 47 46 A Y S S- 0 0 98 23,-0.0 -3,-0.6 -21,-0.0 -1,-0.3 -0.982 74.1-107.2-139.6 149.7 -39.2 8.8 -12.6 48 47 A N >> - 0 0 0 -2,-0.3 4,-1.8 21,-0.2 3,-1.0 -0.506 37.2-116.6 -72.3 142.6 -40.4 11.8 -10.7 49 48 A G H 3> S+ 0 0 5 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.756 111.4 61.3 -52.6 -30.6 -40.6 14.9 -12.9 50 49 A W H 3> S+ 0 0 0 2,-0.2 4,-1.7 1,-0.2 6,-0.6 0.893 107.5 43.4 -65.6 -39.8 -38.0 16.8 -10.9 51 50 A D H <4 S+ 0 0 13 -3,-1.0 -2,-0.2 2,-0.2 -1,-0.2 0.886 115.3 49.7 -72.3 -38.8 -35.3 14.2 -11.6 52 51 A I H < S+ 0 0 76 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.924 125.4 24.7 -65.1 -44.9 -36.3 14.0 -15.3 53 52 A N H < S+ 0 0 57 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.503 120.3 38.5-103.8 -5.1 -36.3 17.7 -15.9 54 53 A T S < S- 0 0 0 -4,-1.7 3,-0.3 -5,-0.2 4,-0.1 -0.927 71.6-117.5-143.6 167.5 -33.9 19.3 -13.3 55 54 A P > + 0 0 9 0, 0.0 4,-3.0 0, 0.0 5,-0.2 -0.061 63.8 138.9 -91.6 31.1 -30.6 18.8 -11.4 56 55 A A H > + 0 0 0 -6,-0.6 4,-1.6 1,-0.2 5,-0.2 0.872 68.1 45.8 -42.2 -55.2 -32.7 18.7 -8.2 57 56 A F H > S+ 0 0 0 -3,-0.3 4,-0.5 1,-0.2 3,-0.4 0.933 115.3 47.2 -59.3 -45.6 -30.7 15.9 -6.5 58 57 A E H >4 S+ 0 0 91 -55,-0.2 3,-0.8 1,-0.2 -1,-0.2 0.899 110.2 54.6 -62.5 -39.1 -27.4 17.5 -7.5 59 58 A E H 3< S+ 0 0 42 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.770 114.7 37.8 -67.0 -28.1 -28.6 20.8 -6.2 60 59 A Y H >< S+ 0 0 3 -4,-1.6 3,-1.5 -3,-0.4 5,-0.4 0.307 84.3 127.6-106.5 8.6 -29.5 19.5 -2.8 61 60 A Y T << S+ 0 0 101 -3,-0.8 -31,-0.1 -4,-0.5 5,-0.1 -0.491 85.1 4.2 -68.0 128.5 -26.6 17.1 -2.4 62 61 A Q T 3 S+ 0 0 158 -33,-0.3 -1,-0.3 -2,-0.2 -32,-0.1 0.809 92.1 127.5 64.6 32.5 -24.7 17.8 0.9 63 62 A S S < S- 0 0 11 -3,-1.5 -2,-0.1 2,-0.4 3,-0.1 0.507 83.5-110.4 -93.0 -8.2 -27.3 20.4 1.8 64 63 A G S S+ 0 0 30 1,-0.3 -31,-0.4 -4,-0.2 2,-0.4 0.554 91.0 99.1 87.4 8.5 -28.0 18.8 5.2 65 64 A L S S- 0 0 1 -5,-0.4 -2,-0.4 -36,-0.1 -1,-0.3 -0.973 70.0-130.9-129.8 142.5 -31.4 17.7 3.9 66 65 A S E - c 0 34A 3 -33,-2.7 -31,-2.2 -2,-0.4 2,-0.5 -0.514 22.6-137.5 -83.7 160.1 -32.6 14.4 2.5 67 66 A V E -Bc 28 35A 1 -39,-3.0 -39,-2.2 -33,-0.2 2,-0.5 -0.982 14.8-166.9-126.7 123.7 -34.6 14.5 -0.8 68 67 A I E +Bc 27 36A 0 -33,-2.7 -31,-3.0 -2,-0.5 -41,-0.2 -0.944 7.2 179.2-114.1 122.0 -37.7 12.5 -1.3 69 68 A M E -B 26 0A 0 -43,-3.1 -43,-3.3 -2,-0.5 -21,-0.2 -0.866 13.7-158.1-121.6 94.2 -39.2 12.1 -4.8 70 69 A P E -B 25 0A 0 0, 0.0 2,-0.4 0, 0.0 -45,-0.2 -0.449 15.3-138.4 -70.5 149.3 -42.3 9.9 -4.8 71 70 A V + 0 0 7 -47,-2.8 -47,-0.4 -23,-0.1 2,-0.2 -0.916 54.1 11.1-114.9 135.6 -43.0 8.4 -8.2 72 71 A G + 0 0 4 -28,-1.0 -33,-0.2 -2,-0.4 -28,-0.1 -0.548 49.3 125.9 104.9-169.9 -46.4 8.0 -9.9 73 72 A G > - 0 0 4 -2,-0.2 3,-2.4 1,-0.1 5,-0.3 0.834 44.2-158.3 82.7 35.3 -49.9 9.4 -9.2 74 73 A Q T 3 S- 0 0 56 -31,-0.3 -32,-0.2 1,-0.3 -1,-0.1 -0.160 77.0 -5.8 -46.7 133.2 -50.7 11.0 -12.6 75 74 A S T 3 S+ 0 0 0 -34,-2.6 -1,-0.3 -35,-0.3 -34,-0.1 0.694 99.2 125.1 51.5 25.5 -53.4 13.6 -12.1 76 75 A S X - 0 0 0 -3,-2.4 3,-1.5 -35,-0.1 20,-0.1 0.699 61.0-145.5 -86.6 -20.6 -53.8 12.5 -8.5 77 76 A F T 3 - 0 0 18 -4,-0.3 3,-0.1 1,-0.3 -3,-0.1 0.656 54.5 -91.6 59.8 15.7 -53.3 15.9 -6.8 78 77 A Y T 3 S+ 0 0 4 -5,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.850 93.8 127.6 47.8 42.2 -51.7 13.8 -4.1 79 78 A T S < S- 0 0 5 -3,-1.5 17,-1.5 17,-0.1 2,-0.8 -0.692 71.3 -98.2-120.5 170.4 -55.1 13.6 -2.4 80 79 A D B -H 95 0B 44 15,-0.3 15,-0.2 -2,-0.2 2,-0.1 -0.845 45.5-141.7 -92.9 113.9 -57.2 10.7 -1.1 81 80 A W - 0 0 1 13,-2.5 97,-0.2 -2,-0.8 98,-0.1 -0.359 12.7-130.1 -75.8 153.7 -59.9 10.0 -3.8 82 81 A Y S S- 0 0 124 96,-1.1 96,-0.2 95,-1.1 -1,-0.1 0.875 84.7 -22.6 -68.5 -36.7 -63.5 9.2 -3.1 83 82 A Q S S- 0 0 82 94,-1.7 11,-0.3 9,-0.1 -1,-0.2 -0.954 89.0 -56.8-162.3 175.3 -63.3 6.2 -5.4 84 83 A P S S- 0 0 34 0, 0.0 2,-0.6 0, 0.0 9,-0.2 -0.282 73.4 -85.8 -60.4 151.3 -61.4 4.7 -8.4 85 84 A S > - 0 0 2 7,-0.5 2,-1.7 1,-0.1 5,-0.8 -0.466 39.1-144.7 -64.9 111.1 -61.3 7.0 -11.5 86 85 A Q T 5S+ 0 0 107 -2,-0.6 -1,-0.1 88,-0.2 90,-0.1 -0.593 84.5 43.1 -78.7 85.5 -64.6 6.2 -13.3 87 86 A S T 5S+ 0 0 68 -2,-1.7 -1,-0.2 3,-0.1 86,-0.1 0.013 106.8 44.9 175.0 -53.5 -63.3 6.6 -16.8 88 87 A N T 5S- 0 0 55 -3,-0.4 -2,-0.1 84,-0.2 85,-0.1 0.176 106.0-104.1-102.8 16.2 -59.9 5.1 -17.5 89 88 A G T 5 + 0 0 67 -4,-0.4 -3,-0.1 1,-0.2 2,-0.1 0.713 50.4 177.5 72.4 21.0 -60.4 1.7 -15.8 90 89 A Q < - 0 0 23 -5,-0.8 -1,-0.2 1,-0.1 -3,-0.1 -0.403 17.2-156.9 -57.9 126.4 -58.3 2.5 -12.7 91 90 A N + 0 0 133 -2,-0.1 2,-0.3 -7,-0.1 -1,-0.1 0.109 67.4 37.5 -97.3 23.6 -58.7 -0.7 -10.6 92 91 A Y S S- 0 0 48 -7,-0.1 2,-0.5 -9,-0.1 -7,-0.5 -0.976 84.7 -99.6-161.7 164.4 -57.9 0.9 -7.2 93 92 A T - 0 0 34 -2,-0.3 2,-0.2 -75,-0.2 -2,-0.0 -0.826 33.9-121.8 -99.0 127.6 -58.5 4.1 -5.3 94 93 A Y + 0 0 3 -2,-0.5 -13,-2.5 -11,-0.3 3,-0.1 -0.456 33.0 172.4 -62.7 129.7 -55.8 6.8 -5.1 95 94 A K B > +H 80 0B 56 -15,-0.2 4,-1.9 -2,-0.2 -15,-0.3 -0.409 20.0 144.7-135.8 55.8 -54.9 7.4 -1.4 96 95 A W H > + 0 0 2 -17,-1.5 4,-2.5 2,-0.2 -16,-0.2 0.753 67.5 55.8 -70.1 -27.0 -51.9 9.7 -1.8 97 96 A E H > S+ 0 0 11 2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.933 110.7 46.6 -70.5 -42.9 -52.5 11.9 1.2 98 97 A T H >>S+ 0 0 26 2,-0.2 4,-1.7 1,-0.2 5,-1.5 0.907 113.8 49.5 -61.9 -41.7 -52.6 8.8 3.4 99 98 A F H <>S+ 0 0 0 -4,-1.9 5,-3.4 3,-0.2 -2,-0.2 0.943 114.5 42.8 -63.0 -49.3 -49.4 7.5 1.7 100 99 A L H <5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.782 122.4 37.4 -69.6 -29.5 -47.5 10.8 2.1 101 100 A T H <5S+ 0 0 17 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.593 135.2 7.4-101.8 -11.3 -48.6 11.5 5.7 102 101 A R T X5S+ 0 0 178 -4,-1.7 4,-1.4 -5,-0.2 -3,-0.2 0.610 125.0 40.5-131.4 -60.7 -48.6 8.0 7.2 103 102 A E H > S+ 0 0 6 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.871 111.3 52.1 -60.2 -34.9 -42.9 8.7 6.5 106 105 A A H X S+ 0 0 51 -4,-1.4 4,-2.4 2,-0.2 5,-0.2 0.908 110.9 48.0 -66.2 -40.5 -43.2 5.6 8.7 107 106 A W H X S+ 0 0 69 -4,-1.7 4,-2.4 1,-0.2 5,-0.3 0.938 113.8 45.7 -64.5 -49.2 -41.2 3.5 6.2 108 107 A L H X>S+ 0 0 0 -4,-2.7 6,-1.7 2,-0.2 4,-1.7 0.822 113.8 50.1 -66.3 -31.6 -38.5 6.1 5.9 109 108 A Q H X5S+ 0 0 102 -4,-2.1 4,-1.6 4,-0.3 -2,-0.2 0.971 113.8 43.1 -70.9 -52.1 -38.3 6.6 9.6 110 109 A A H <5S+ 0 0 83 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.911 126.5 30.8 -59.5 -45.5 -38.0 2.9 10.5 111 110 A N H <5S+ 0 0 103 -4,-2.4 -1,-0.2 -5,-0.2 -3,-0.2 0.739 136.3 16.9 -90.6 -23.0 -35.5 2.0 7.8 112 111 A K H <5S- 0 0 75 -4,-1.7 -3,-0.2 -5,-0.3 -2,-0.2 0.503 93.8-113.6-130.0 -5.2 -33.5 5.2 7.3 113 112 A G << + 0 0 51 -4,-1.6 2,-0.5 -5,-0.6 -4,-0.3 0.707 56.4 156.8 79.9 17.7 -33.9 7.5 10.2 114 113 A V - 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