==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 22-MAR-13 4BFV . COMPND 2 MOLECULE: PANTOTHENATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.BJORKELID,T.BERGFORS,T.A.JONES . 612 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27968.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 429 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 7.5 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 37 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 186 30.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 22 3.6 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 6 0 2 0 0 0 4 0 2 2 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 8 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 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 7 A P 0 0 145 0, 0.0 467,-0.1 0, 0.0 468,-0.1 0.000 360.0 360.0 360.0-113.4 -41.8 -26.8 37.0 2 8 A S - 0 0 47 2,-0.3 303,-0.0 466,-0.2 463,-0.0 -0.875 360.0-111.2-142.3 156.5 -40.7 -26.1 33.5 3 9 A P S S+ 0 0 19 0, 0.0 302,-2.8 0, 0.0 2,-0.3 0.431 92.8 81.7 -75.4 3.2 -41.1 -27.5 29.9 4 10 A Y E S-A 304 0A 29 300,-0.3 2,-0.6 381,-0.0 -2,-0.3 -0.829 72.5-136.3-111.2 144.0 -37.5 -28.7 29.9 5 11 A V E -A 303 0A 4 298,-3.5 298,-2.2 -2,-0.3 2,-0.5 -0.882 32.7-151.4 -85.5 123.1 -35.5 -31.7 31.2 6 12 A E E +A 302 0A 86 -2,-0.6 2,-0.4 296,-0.2 296,-0.2 -0.882 21.1 173.5-105.5 124.3 -32.4 -30.2 32.7 7 13 A F E -A 301 0A 2 294,-2.4 294,-2.7 -2,-0.5 2,-0.1 -0.998 18.2-150.8-117.0 128.8 -29.1 -32.1 33.0 8 14 A D E > -A 300 0A 51 -2,-0.4 4,-2.1 292,-0.2 292,-0.3 -0.343 41.8 -93.2 -77.8 178.9 -25.9 -30.4 34.2 9 15 A R H > S+ 0 0 53 290,-0.7 4,-2.0 2,-0.2 5,-0.1 0.890 125.8 45.1 -65.0 -42.8 -22.6 -31.8 32.8 10 16 A R H > S+ 0 0 204 2,-0.2 4,-2.9 1,-0.2 3,-0.5 0.989 113.3 50.0 -61.3 -60.1 -22.0 -34.3 35.7 11 17 A Q H 4 S+ 0 0 89 1,-0.3 4,-0.5 2,-0.2 -2,-0.2 0.846 113.1 48.2 -43.8 -43.2 -25.6 -35.5 35.7 12 18 A W H >< S+ 0 0 8 -4,-2.1 3,-0.8 1,-0.2 -1,-0.3 0.866 111.1 48.0 -71.6 -39.4 -25.4 -36.0 31.9 13 19 A R H 3< S+ 0 0 163 -4,-2.0 -2,-0.2 -3,-0.5 -1,-0.2 0.885 104.5 62.2 -68.4 -36.4 -22.1 -37.9 32.1 14 20 A A T 3< S+ 0 0 76 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.693 79.1 126.3 -54.0 -22.0 -23.5 -40.1 34.8 15 21 A L < - 0 0 30 -3,-0.8 2,-1.3 -4,-0.5 365,-0.1 -0.164 56.7-146.0 -61.1 120.5 -26.2 -41.3 32.4 16 22 A R - 0 0 226 363,-0.3 2,-0.1 364,-0.2 -1,-0.1 -0.710 30.4-164.1 -82.4 94.5 -26.5 -45.1 32.0 17 23 A M - 0 0 52 -2,-1.3 362,-0.2 2,-0.1 361,-0.1 -0.473 25.1-121.2 -92.1 158.8 -27.4 -45.1 28.3 18 24 A S S S+ 0 0 58 360,-1.0 360,-0.1 -2,-0.1 361,-0.1 0.491 88.0 34.7 -85.6 -7.6 -28.9 -48.0 26.4 19 25 A T - 0 0 59 359,-0.2 2,-0.5 0, 0.0 -2,-0.1 -0.995 69.1-129.4-141.1 137.7 -26.2 -48.5 23.7 20 26 A P - 0 0 131 0, 0.0 -2,-0.0 0, 0.0 0, 0.0 -0.793 29.3-178.6 -70.5 127.9 -22.5 -48.2 23.4 21 27 A L - 0 0 37 -2,-0.5 23,-0.0 23,-0.1 0, 0.0 0.797 10.8-172.9 -99.2 -38.6 -22.2 -46.0 20.3 22 28 A A - 0 0 68 22,-0.1 2,-0.1 1,-0.1 22,-0.0 0.905 23.1-122.9 43.5 109.3 -18.4 -45.8 19.9 23 29 A L - 0 0 14 1,-0.1 -1,-0.1 2,-0.0 21,-0.0 -0.468 23.9-131.1 -69.1 145.0 -16.9 -43.4 17.3 24 30 A T - 0 0 62 -2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.703 20.1-117.5 -68.8-119.4 -14.6 -45.2 14.8 25 31 A E S S+ 0 0 151 3,-0.1 -2,-0.0 2,-0.0 -1,-0.0 0.695 118.3 60.2-156.0 -23.2 -11.2 -43.6 14.2 26 32 A E S S+ 0 0 158 2,-0.2 4,-0.5 3,-0.1 -3,-0.0 -0.140 108.7 43.8 84.6 -73.0 -11.7 -43.0 11.1 27 33 A E S > S+ 0 0 49 2,-0.1 4,-2.5 3,-0.1 5,-0.2 0.750 111.0 54.5 -96.7 -40.5 -14.7 -40.9 12.4 28 34 A L H > S+ 0 0 38 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.845 109.7 49.3 -58.4 -35.3 -12.5 -39.3 15.1 29 35 A V H > S+ 0 0 99 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.942 109.4 49.8 -68.3 -49.4 -10.1 -38.3 12.3 30 36 A G H > S+ 0 0 44 -4,-0.5 4,-0.8 1,-0.2 -2,-0.2 0.856 110.5 51.9 -56.4 -36.7 -12.9 -36.8 10.2 31 37 A L H < S+ 0 0 5 -4,-2.5 3,-0.3 1,-0.2 -1,-0.2 0.831 107.4 50.7 -70.8 -35.4 -14.0 -34.9 13.3 32 38 A R H >< S+ 0 0 187 -4,-1.6 3,-2.3 1,-0.2 -1,-0.2 0.779 96.5 76.1 -63.8 -29.9 -10.5 -33.6 13.7 33 39 A G H 3< S+ 0 0 69 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.2 0.865 104.4 31.9 -48.8 -47.4 -10.7 -32.6 10.0 34 40 A L T 3< S+ 0 0 45 -4,-0.8 2,-1.6 -3,-0.3 -1,-0.3 0.152 94.8 149.1 -92.1 17.5 -12.9 -29.6 10.8 35 41 A G < + 0 0 33 -3,-2.3 2,-3.1 1,-0.1 -3,-0.1 -0.377 28.4 174.3 -73.7 78.7 -11.0 -29.4 14.1 36 42 A E S S- 0 0 158 -2,-1.6 -1,-0.1 1,-0.2 3,-0.1 -0.385 95.2 -58.3 -66.9 59.7 -10.8 -25.8 15.3 37 43 A Q S S- 0 0 191 -2,-3.1 2,-0.3 -5,-0.2 -1,-0.2 0.957 86.2-167.3 43.5 57.4 -9.2 -27.6 18.3 38 44 A I - 0 0 26 -6,-0.1 2,-1.1 -7,-0.1 -1,-0.2 -0.554 23.8-120.6 -68.6 128.9 -12.5 -29.5 18.6 39 45 A D > - 0 0 77 -2,-0.3 4,-2.0 1,-0.2 3,-0.5 -0.627 25.8-167.7 -75.1 100.1 -12.7 -31.4 21.9 40 46 A L H > S+ 0 0 42 -2,-1.1 4,-1.8 1,-0.2 -1,-0.2 0.791 84.6 55.8 -63.4 -27.6 -13.0 -35.0 20.8 41 47 A L H > S+ 0 0 121 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.893 109.4 47.5 -69.7 -34.7 -14.0 -36.3 24.2 42 48 A E H >>S+ 0 0 13 -3,-0.5 4,-2.5 2,-0.2 5,-1.7 0.841 108.3 53.8 -77.0 -33.5 -16.8 -33.8 24.3 43 49 A V H <>S+ 0 0 2 -4,-2.0 5,-2.7 3,-0.2 -1,-0.2 0.924 116.4 40.6 -59.2 -43.1 -17.9 -34.8 20.9 44 50 A E H <5S+ 0 0 74 -4,-1.8 -2,-0.2 3,-0.2 -1,-0.2 0.868 124.0 34.9 -77.5 -38.5 -18.0 -38.4 22.1 45 51 A E H <5S+ 0 0 61 -4,-2.8 -3,-0.2 3,-0.1 -2,-0.2 0.734 135.0 17.4 -90.5 -27.8 -19.5 -37.8 25.6 46 52 A V T X5S+ 0 0 0 -4,-2.5 4,-1.4 -5,-0.2 -3,-0.2 0.811 127.2 38.7-108.5 -59.3 -21.9 -34.9 24.8 47 53 A Y H > S+ 0 0 10 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.858 114.3 54.8 -56.7 -35.1 -25.6 -39.0 22.7 50 56 A L H X S+ 0 0 4 -4,-1.4 4,-1.8 1,-0.2 -2,-0.2 0.930 107.0 46.7 -62.2 -49.7 -27.1 -35.8 21.5 51 57 A A H X S+ 0 0 0 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.826 108.6 56.5 -67.3 -30.1 -27.2 -36.8 17.9 52 58 A R H X S+ 0 0 45 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.890 106.0 50.9 -65.0 -41.8 -28.6 -40.2 18.9 53 59 A L H X S+ 0 0 0 -4,-1.8 4,-1.1 2,-0.2 -2,-0.2 0.877 112.1 46.3 -61.0 -41.7 -31.5 -38.4 20.6 54 60 A I H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 3,-0.3 0.909 107.9 57.8 -68.4 -41.8 -32.1 -36.4 17.4 55 61 A H H X S+ 0 0 10 -4,-2.8 4,-3.1 1,-0.2 5,-0.2 0.918 101.3 56.0 -48.6 -50.1 -31.8 -39.6 15.4 56 62 A L H X S+ 0 0 23 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.854 109.4 46.3 -55.6 -39.0 -34.7 -41.1 17.4 57 63 A Q H X S+ 0 0 15 -4,-1.1 4,-1.9 -3,-0.3 -1,-0.2 0.869 112.6 49.5 -71.7 -38.9 -36.9 -38.1 16.4 58 64 A V H X S+ 0 0 2 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.934 114.5 45.1 -62.8 -45.0 -35.9 -38.3 12.7 59 65 A A H X S+ 0 0 12 -4,-3.1 4,-2.5 2,-0.2 5,-0.2 0.949 111.2 51.8 -66.4 -51.7 -36.6 -42.0 12.6 60 66 A A H X S+ 0 0 10 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.906 110.8 50.1 -45.4 -45.5 -39.9 -41.6 14.5 61 67 A R H X S+ 0 0 53 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.854 106.8 54.7 -68.0 -34.4 -40.8 -39.0 11.9 62 68 A Q H X S+ 0 0 44 -4,-1.8 4,-1.5 -3,-0.2 -2,-0.2 0.945 110.3 45.3 -62.3 -48.2 -39.9 -41.3 9.1 63 69 A R H X S+ 0 0 130 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.883 109.3 55.8 -61.6 -38.8 -42.2 -44.0 10.4 64 70 A L H X S+ 0 0 7 -4,-2.3 4,-2.6 -5,-0.2 5,-0.2 0.923 105.4 52.4 -61.8 -41.3 -45.0 -41.5 10.9 65 71 A F H X S+ 0 0 17 -4,-2.1 4,-2.3 548,-0.2 -1,-0.2 0.928 113.3 45.6 -54.3 -42.4 -44.7 -40.5 7.3 66 72 A A H X S+ 0 0 52 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.917 113.0 46.8 -71.7 -47.2 -45.1 -44.2 6.4 67 73 A A H X S+ 0 0 32 -4,-3.1 4,-2.3 2,-0.2 -1,-0.2 0.887 113.3 50.7 -61.1 -41.2 -48.0 -44.9 8.7 68 74 A T H X S+ 0 0 4 -4,-2.6 4,-2.5 -5,-0.3 -2,-0.2 0.952 110.8 46.7 -63.7 -51.0 -49.9 -41.8 7.5 69 75 A A H X>S+ 0 0 1 -4,-2.3 5,-3.3 -5,-0.2 4,-0.6 0.856 111.1 53.7 -60.2 -35.7 -49.4 -42.6 3.8 70 76 A E H ><5S+ 0 0 137 -4,-2.0 3,-1.1 3,-0.2 -1,-0.2 0.942 109.2 48.4 -62.7 -47.5 -50.6 -46.2 4.5 71 77 A F H 3<5S+ 0 0 11 -4,-2.3 254,-1.1 1,-0.3 -2,-0.2 0.937 112.2 48.0 -57.3 -47.4 -53.7 -44.8 6.2 72 78 A L H 3<5S- 0 0 2 -4,-2.5 251,-0.6 252,-0.2 -1,-0.3 0.560 114.5-118.3 -71.8 -6.5 -54.4 -42.5 3.3 73 79 A G T <<5 - 0 0 44 -3,-1.1 -3,-0.2 -4,-0.6 -2,-0.1 0.875 58.4 -73.5 66.0 39.6 -53.9 -45.4 0.8 74 80 A E < - 0 0 110 -5,-3.3 -1,-0.2 -6,-0.1 -4,-0.1 0.797 65.0-157.2 45.7 52.3 -50.9 -43.6 -0.8 75 81 A P > - 0 0 15 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 -0.079 25.1-114.2 -51.5 154.9 -52.8 -40.8 -2.8 76 82 A Q T 3 S+ 0 0 192 1,-0.2 4,-0.1 4,-0.0 -2,-0.0 0.739 113.8 58.7 -66.9 -25.8 -51.0 -39.3 -5.8 77 83 A Q T 3 S+ 0 0 68 236,-0.1 -1,-0.2 2,-0.1 236,-0.2 0.672 89.1 89.9 -81.2 -16.4 -50.8 -35.8 -4.1 78 84 A N S < S- 0 0 16 -3,-1.0 234,-0.0 234,-0.1 2,-0.0 -0.588 88.0-110.1 -76.8 136.3 -48.8 -37.3 -1.2 79 85 A P - 0 0 28 0, 0.0 -1,-0.1 0, 0.0 534,-0.1 -0.353 18.1-128.7 -62.0 150.1 -45.0 -37.3 -1.6 80 86 A D S S+ 0 0 147 -4,-0.1 -2,-0.0 1,-0.1 -4,-0.0 0.608 89.6 27.6 -75.6 -13.3 -43.4 -40.8 -2.1 81 87 A R S S- 0 0 113 81,-0.1 -1,-0.1 -16,-0.0 -19,-0.0 -0.985 97.2 -83.4-145.6 152.9 -40.9 -40.1 0.8 82 88 A P - 0 0 33 0, 0.0 3,-0.1 0, 0.0 -20,-0.1 -0.258 50.9-115.4 -50.9 139.0 -40.7 -38.1 4.0 83 89 A V - 0 0 8 1,-0.2 77,-0.1 77,-0.1 78,-0.1 -0.342 52.2 -68.9 -69.3 164.3 -39.6 -34.5 3.3 84 90 A P - 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