==== 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 23-OCT-02 1N2O . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 560 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23717.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 391 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 9.5 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 . 4 0.7 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 . 2 0.4 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 . 40 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 2 0 2 0 0 1 0 3 0 8 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 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 PARALLEL BRIDGES PER LADDER . 3 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 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 4 A P 0 0 152 0, 0.0 22,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 124.9 9.7 -5.3 22.0 2 5 A A + 0 0 74 1,-0.1 2,-0.4 18,-0.0 18,-0.1 0.571 360.0 101.7 76.9 11.6 8.4 -2.0 20.6 3 6 A F - 0 0 27 17,-0.0 -1,-0.1 6,-0.0 88,-0.1 -0.969 52.7-165.2-132.6 118.8 9.5 -3.0 17.1 4 7 A H > - 0 0 117 -2,-0.4 3,-1.4 86,-0.2 5,-0.0 -0.891 26.0-128.5-103.8 112.6 7.2 -4.3 14.4 5 8 A P T 3 S+ 0 0 93 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 -0.108 87.3 20.3 -57.2 153.0 9.1 -6.0 11.5 6 9 A G T 3 S+ 0 0 70 1,-0.2 2,-0.3 82,-0.1 82,-0.1 0.472 109.6 90.2 69.0 -1.3 8.4 -4.9 8.0 7 10 A E S < S- 0 0 116 -3,-1.4 2,-0.8 83,-0.1 -1,-0.2 -0.835 87.7 -96.3-123.1 164.5 6.9 -1.6 9.1 8 11 A L - 0 0 23 -2,-0.3 2,-0.6 -3,-0.1 83,-0.2 -0.717 38.5-163.1 -80.7 114.0 8.2 1.9 9.7 9 12 A N E -a 91 0A 13 81,-3.2 83,-2.6 -2,-0.8 2,-0.5 -0.888 4.8-157.0-100.6 120.7 8.8 2.2 13.4 10 13 A V E -a 92 0A 65 -2,-0.6 2,-0.4 81,-0.2 83,-0.2 -0.864 12.3-178.9-105.1 123.9 9.2 5.7 14.6 11 14 A Y E +a 93 0A 16 81,-3.0 83,-2.9 -2,-0.5 -2,-0.0 -0.966 18.5 175.2-122.9 140.3 11.1 6.6 17.8 12 15 A S + 0 0 59 -2,-0.4 84,-0.4 81,-0.2 -1,-0.1 0.683 63.6 80.3-107.6 -31.7 11.7 10.0 19.4 13 16 A A S >> S- 0 0 40 1,-0.1 4,-1.7 82,-0.1 3,-0.7 -0.669 71.9-142.4 -82.9 128.4 13.4 9.0 22.6 14 17 A P H 3> S+ 0 0 24 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.911 103.0 56.2 -52.9 -44.2 17.2 8.2 22.3 15 18 A G H 3> S+ 0 0 39 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.824 104.3 53.4 -58.9 -34.4 16.7 5.4 24.8 16 19 A D H <> S+ 0 0 84 -3,-0.7 4,-2.5 2,-0.2 5,-0.2 0.952 112.1 40.7 -69.3 -49.8 14.0 3.7 22.7 17 20 A V H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 5,-0.2 0.874 114.2 55.2 -69.1 -31.1 16.0 3.5 19.5 18 21 A A H X S+ 0 0 29 -4,-2.4 4,-2.3 -5,-0.3 -1,-0.2 0.927 110.4 45.2 -64.3 -44.4 19.1 2.5 21.4 19 22 A D H X S+ 0 0 105 -4,-2.0 4,-2.6 -5,-0.2 -2,-0.2 0.954 115.5 46.4 -63.6 -49.1 17.2 -0.4 23.0 20 23 A V H X S+ 0 0 8 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.927 113.3 48.9 -59.6 -44.5 15.6 -1.6 19.8 21 24 A S H X S+ 0 0 0 -4,-2.8 4,-2.0 -5,-0.2 -1,-0.2 0.900 111.0 50.4 -62.5 -40.1 18.9 -1.3 17.9 22 25 A R H X S+ 0 0 132 -4,-2.3 4,-1.7 -5,-0.2 -1,-0.2 0.933 112.5 47.2 -62.2 -45.7 20.7 -3.3 20.6 23 26 A A H X S+ 0 0 38 -4,-2.6 4,-1.4 1,-0.2 -2,-0.2 0.884 111.0 50.2 -64.0 -42.8 18.1 -6.0 20.5 24 27 A L H <>S+ 0 0 15 -4,-2.6 5,-1.7 1,-0.2 -1,-0.2 0.861 108.7 53.2 -67.1 -34.0 18.1 -6.2 16.7 25 28 A R H ><5S+ 0 0 62 -4,-2.0 3,-1.8 1,-0.2 -1,-0.2 0.869 102.5 58.2 -68.3 -36.3 21.9 -6.5 16.7 26 29 A L H 3<5S+ 0 0 131 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.900 101.6 55.0 -59.8 -40.4 21.7 -9.4 19.1 27 30 A T T 3<5S- 0 0 104 -4,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.370 125.3-104.8 -75.3 6.9 19.5 -11.4 16.6 28 31 A G T < 5S+ 0 0 56 -3,-1.8 2,-0.6 1,-0.3 -3,-0.2 0.416 75.5 137.8 88.2 -3.5 22.2 -10.8 14.0 29 32 A R < - 0 0 67 -5,-1.7 2,-0.3 28,-0.1 -1,-0.3 -0.685 53.1-130.0 -79.0 121.0 20.6 -8.1 11.9 30 33 A R E -b 57 0A 89 26,-3.4 28,-2.4 -2,-0.6 2,-0.5 -0.536 18.6-129.8 -74.3 132.8 23.3 -5.6 11.1 31 34 A V E -b 58 0A 1 -2,-0.3 113,-2.7 26,-0.2 114,-1.4 -0.724 19.8-166.0 -90.1 123.3 22.2 -2.0 11.8 32 35 A M E -bc 59 145A 0 26,-2.8 28,-3.4 -2,-0.5 2,-0.5 -0.894 6.4-155.2-107.0 134.8 22.7 0.6 9.1 33 36 A L E -bc 60 146A 0 112,-2.5 114,-2.5 -2,-0.4 28,-0.2 -0.950 12.7-177.0-116.6 127.2 22.4 4.3 9.9 34 37 A V E -b 61 0A 0 26,-2.9 28,-1.5 -2,-0.5 2,-0.3 -0.890 15.7-158.9-121.3 97.2 21.5 7.1 7.4 35 38 A P E +b 62 0A 7 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.619 22.1 161.5 -78.9 132.8 21.7 10.5 9.2 36 39 A T E -b 63 0A 6 26,-1.5 28,-1.8 -2,-0.3 3,-0.1 -0.918 47.0-133.0-144.1 170.7 19.7 13.3 7.5 37 40 A M - 0 0 91 1,-0.5 26,-0.1 -2,-0.3 2,-0.1 0.135 59.0-112.8-109.0 14.6 18.2 16.7 8.2 38 41 A G S S+ 0 0 5 24,-0.3 -1,-0.5 1,-0.1 3,-0.1 -0.418 85.7 105.1 84.6-165.1 14.9 15.8 6.7 39 42 A A - 0 0 10 37,-0.3 -1,-0.1 1,-0.1 149,-0.1 0.939 66.8-159.7 50.8 51.3 13.5 17.3 3.5 40 43 A L + 0 0 10 4,-0.1 2,-0.2 3,-0.1 -1,-0.1 -0.242 20.3 169.9 -65.7 145.7 14.4 14.1 1.8 41 44 A H >> - 0 0 43 -3,-0.1 4,-1.5 145,-0.1 3,-0.8 -0.779 55.3 -71.2-139.6-175.2 14.8 13.8 -1.9 42 45 A E H 3> S+ 0 0 83 1,-0.3 4,-1.5 -2,-0.2 -2,-0.1 0.808 126.6 62.8 -52.3 -36.0 16.1 11.2 -4.4 43 46 A G H 3> S+ 0 0 16 1,-0.2 4,-0.8 2,-0.2 3,-0.4 0.928 105.9 44.6 -57.8 -45.4 19.6 11.8 -3.2 44 47 A H H <> S+ 0 0 34 -3,-0.8 4,-2.1 1,-0.2 3,-0.4 0.825 106.4 60.3 -68.3 -31.3 18.7 10.6 0.3 45 48 A L H X S+ 0 0 10 -4,-1.5 4,-2.3 1,-0.2 -1,-0.2 0.825 99.9 57.3 -67.2 -25.7 16.8 7.6 -1.2 46 49 A A H X S+ 0 0 18 -4,-1.5 4,-1.7 -3,-0.4 -1,-0.2 0.807 105.5 49.2 -72.1 -30.1 20.0 6.5 -2.8 47 50 A L H X S+ 0 0 15 -4,-0.8 4,-2.4 -3,-0.4 -2,-0.2 0.932 111.6 50.0 -71.8 -45.0 21.7 6.4 0.7 48 51 A V H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 -2,-0.2 0.905 110.4 49.4 -58.0 -45.4 18.8 4.4 2.0 49 52 A R H X S+ 0 0 74 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.858 109.5 50.8 -65.1 -36.8 19.0 1.9 -1.0 50 53 A A H < S+ 0 0 16 -4,-1.7 4,-0.4 2,-0.2 -1,-0.2 0.914 112.7 47.5 -67.6 -40.4 22.7 1.4 -0.5 51 54 A A H >< S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.2 -2,-0.2 0.922 110.3 52.2 -65.6 -42.2 22.0 0.7 3.2 52 55 A K H 3< S+ 0 0 90 -4,-2.7 5,-0.3 1,-0.3 -1,-0.2 0.898 96.5 69.1 -59.3 -42.4 19.2 -1.7 2.3 53 56 A R T 3< S+ 0 0 182 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.663 72.1 105.6 -51.6 -19.7 21.5 -3.6 -0.0 54 57 A V S X S- 0 0 9 -3,-1.4 3,-0.8 -4,-0.4 -24,-0.1 -0.573 81.2-122.7 -71.9 113.1 23.4 -4.9 3.0 55 58 A P T 3 S+ 0 0 116 0, 0.0 2,-1.2 0, 0.0 -1,-0.1 0.702 96.2 18.1 -16.4 -88.0 22.4 -8.6 3.3 56 59 A G T 3 S+ 0 0 34 -28,-0.1 -26,-3.4 2,-0.0 2,-0.3 -0.577 97.4 141.5 -99.0 75.3 21.0 -8.9 6.8 57 60 A S E < -b 30 0A 13 -2,-1.2 2,-0.4 -3,-0.8 -26,-0.2 -0.854 42.9-158.6-121.0 151.7 20.4 -5.3 7.6 58 61 A V E -b 31 0A 0 -28,-2.4 -26,-2.8 -2,-0.3 2,-0.5 -0.984 28.5-136.7-119.4 130.4 17.8 -3.1 9.4 59 62 A V E -b 32 0A 5 -2,-0.4 32,-1.5 -28,-0.2 2,-0.5 -0.820 15.9-167.7 -99.0 126.8 18.0 0.5 8.3 60 63 A V E -bd 33 91A 0 -28,-3.4 -26,-2.9 -2,-0.5 2,-0.6 -0.955 3.6-172.1-110.0 120.9 17.8 3.4 10.7 61 64 A V E -bd 34 92A 0 30,-2.5 32,-2.2 -2,-0.5 2,-0.3 -0.971 8.6-160.1-113.6 120.8 17.2 6.8 9.2 62 65 A S E -bd 35 93A 0 -28,-1.5 -26,-1.5 -2,-0.6 2,-0.5 -0.751 5.1-160.7-100.1 149.5 17.5 9.7 11.6 63 66 A I E +b 36 0A 19 30,-2.9 2,-0.3 -2,-0.3 -26,-0.2 -0.983 32.4 132.2-128.6 118.4 16.0 13.1 11.1 64 67 A F - 0 0 11 -28,-1.8 2,-0.4 -2,-0.5 -26,-0.1 -0.931 32.9-162.3-167.2 142.5 17.4 16.0 13.1 65 68 A V - 0 0 75 -2,-0.3 3,-0.1 -28,-0.1 -28,-0.0 -0.997 34.2-111.5-128.4 129.8 18.7 19.5 12.7 66 69 A N - 0 0 30 -2,-0.4 2,-0.1 1,-0.1 31,-0.1 -0.270 47.3 -91.9 -56.8 144.2 20.8 21.3 15.4 67 70 A P > - 0 0 16 0, 0.0 3,-1.8 0, 0.0 5,-0.4 -0.390 29.7-133.5 -62.0 135.7 19.0 24.1 17.1 68 71 A M G > S+ 0 0 175 1,-0.3 3,-2.7 2,-0.2 4,-0.2 0.829 100.4 73.3 -59.0 -36.2 19.6 27.4 15.3 69 72 A Q G 3 S+ 0 0 181 1,-0.3 -1,-0.3 2,-0.1 -3,-0.0 0.645 83.4 73.0 -56.4 -10.1 20.3 29.2 18.6 70 73 A F G < S- 0 0 52 -3,-1.8 -1,-0.3 1,-0.0 -2,-0.2 0.634 97.9-135.3 -79.0 -15.2 23.6 27.3 18.6 71 74 A G < 0 0 60 -3,-2.7 54,-0.2 1,-0.2 -2,-0.1 0.747 360.0 360.0 67.7 25.3 25.1 29.4 15.8 72 75 A A 0 0 45 -5,-0.4 54,-0.3 -4,-0.2 -1,-0.2 -0.112 360.0 360.0-134.4 360.0 26.5 26.4 13.9 73 ! 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 74 83 A P 0 0 173 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 95.6 11.9 24.9 8.8 75 84 A R - 0 0 112 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.960 360.0-100.2-156.0 174.0 9.7 22.0 8.0 76 85 A T - 0 0 74 -2,-0.3 3,-0.4 1,-0.1 4,-0.4 -0.749 22.2-140.9 -97.5 144.4 7.4 19.1 9.1 77 86 A P S > S+ 0 0 59 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.630 81.2 91.8 -78.4 -15.4 8.7 15.5 9.3 78 87 A D H > S+ 0 0 103 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.797 85.3 43.7 -51.3 -46.6 5.5 14.0 7.9 79 88 A D H > S+ 0 0 103 -3,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.882 113.6 53.4 -70.9 -36.1 6.4 13.9 4.1 80 89 A D H > S+ 0 0 1 -4,-0.4 4,-2.5 2,-0.2 -2,-0.2 0.917 110.3 46.4 -63.9 -43.0 9.8 12.5 5.0 81 90 A L H X S+ 0 0 23 -4,-2.3 4,-3.0 2,-0.2 5,-0.2 0.923 109.3 54.6 -65.6 -42.0 8.3 9.7 7.1 82 91 A A H X S+ 0 0 46 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.925 110.4 48.1 -56.3 -44.5 5.8 8.9 4.3 83 92 A Q H X S+ 0 0 61 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.931 110.6 49.3 -60.7 -49.6 8.8 8.6 2.0 84 93 A L H ><>S+ 0 0 0 -4,-2.5 5,-1.9 2,-0.2 3,-0.5 0.928 111.3 50.5 -57.8 -44.3 10.8 6.4 4.3 85 94 A R H ><5S+ 0 0 137 -4,-3.0 3,-1.7 1,-0.3 -1,-0.2 0.926 109.9 49.6 -59.2 -46.8 7.7 4.1 4.7 86 95 A A H 3<5S+ 0 0 93 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.731 108.3 55.6 -66.0 -21.1 7.2 3.9 1.0 87 96 A E T <<5S- 0 0 46 -4,-1.4 -1,-0.3 -3,-0.5 -2,-0.2 0.348 117.2-111.0 -92.6 3.5 10.9 3.0 0.7 88 97 A G T < 5 + 0 0 39 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.753 59.7 157.5 74.0 27.2 10.7 0.0 3.1 89 98 A V < - 0 0 3 -5,-1.9 -1,-0.2 1,-0.1 -29,-0.1 -0.663 28.5-160.1 -82.8 136.6 12.7 1.5 6.0 90 99 A E + 0 0 25 -31,-0.4 -81,-3.2 -2,-0.3 2,-0.4 0.712 68.8 41.4 -92.3 -20.8 12.0 -0.1 9.4 91 100 A I E -ad 9 60A 0 -32,-1.5 -30,-2.5 -83,-0.2 2,-0.4 -0.987 52.0-179.4-136.5 131.2 13.2 2.6 11.8 92 101 A A E -ad 10 61A 0 -83,-2.6 -81,-3.0 -2,-0.4 2,-0.6 -0.992 13.2-157.8-124.4 130.4 13.1 6.4 11.8 93 102 A F E +ad 11 62A 0 -32,-2.2 -30,-2.9 -2,-0.4 -81,-0.2 -0.948 18.4 168.5-112.2 114.1 14.7 8.3 14.7 94 103 A T + 0 0 25 -83,-2.9 -30,-0.1 -2,-0.6 -32,-0.1 -0.609 12.1 179.7-128.0 72.6 13.2 11.7 15.1 95 104 A P - 0 0 10 0, 0.0 2,-0.1 0, 0.0 -82,-0.1 -0.310 25.9-118.8 -75.7 157.7 14.4 13.2 18.4 96 105 A T > - 0 0 80 -84,-0.4 4,-1.5 1,-0.1 5,-0.2 -0.480 27.7-111.0 -86.8 161.6 13.5 16.6 19.8 97 106 A T H > S+ 0 0 66 1,-0.2 4,-2.9 2,-0.2 3,-0.3 0.926 119.3 55.3 -58.4 -41.5 16.1 19.2 20.4 98 107 A A H 4 S+ 0 0 71 1,-0.2 -1,-0.2 2,-0.2 6,-0.2 0.869 107.4 48.0 -59.7 -41.3 15.5 18.8 24.2 99 108 A A H 4 S+ 0 0 31 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.780 115.2 45.2 -72.6 -26.4 16.2 15.0 24.1 100 109 A M H < S+ 0 0 1 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.829 128.6 26.4 -83.6 -32.4 19.4 15.5 22.1 101 110 A Y >< + 0 0 21 -4,-2.9 3,-1.7 -5,-0.2 -1,-0.2 -0.410 64.8 152.5-131.1 62.8 20.6 18.3 24.3 102 111 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.775 88.0 37.1 -60.2 -29.9 19.1 18.0 27.8 103 112 A D T 3 S- 0 0 88 1,-0.4 2,-0.1 -3,-0.1 344,-0.1 0.197 116.5-121.1-107.5 16.9 22.1 19.9 29.3 104 113 A G < - 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