==== 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 4BFU . 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) . 28186.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 427 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 7.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 7.4 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 . 40 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 184 30.1 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 3 5 0 2 0 0 0 4 0 2 2 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 7 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 1 1 0 4 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 ANTIPARALLEL BRIDGES PER LADDER . 3 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 0 165 0, 0.0 467,-0.1 0, 0.0 468,-0.1 0.000 360.0 360.0 360.0 108.7 -41.3 -27.3 37.7 2 8 A S - 0 0 51 2,-0.2 303,-0.0 466,-0.2 463,-0.0 -0.809 360.0-109.5-134.8 165.7 -40.0 -26.5 34.2 3 9 A P S S+ 0 0 24 0, 0.0 302,-2.7 0, 0.0 2,-0.4 0.397 89.5 87.2 -81.5 10.3 -40.3 -27.7 30.5 4 10 A Y E -A 304 0A 31 300,-0.2 2,-0.7 464,-0.0 300,-0.2 -0.864 66.4-145.1-114.1 136.7 -36.6 -28.8 30.5 5 11 A V E -A 303 0A 4 298,-3.4 298,-2.4 -2,-0.4 2,-0.5 -0.911 36.9-155.3 -84.0 120.4 -34.8 -32.0 31.4 6 12 A E E +A 302 0A 83 -2,-0.7 2,-0.4 296,-0.2 296,-0.2 -0.886 20.5 173.6-108.4 128.9 -31.6 -30.5 32.7 7 13 A F E -A 301 0A 14 294,-2.5 294,-2.5 -2,-0.5 2,-0.1 -0.998 19.0-147.9-126.1 130.2 -28.1 -32.2 32.9 8 14 A D E > -A 300 0A 44 -2,-0.4 4,-2.5 292,-0.2 292,-0.3 -0.438 41.1 -96.7 -80.0 172.3 -24.8 -30.7 33.8 9 15 A R H > S+ 0 0 41 290,-1.1 4,-2.3 2,-0.2 5,-0.2 0.858 122.1 53.3 -57.0 -41.1 -21.7 -32.0 32.1 10 16 A R H > S+ 0 0 187 2,-0.2 4,-2.5 1,-0.2 3,-0.3 0.986 112.5 42.7 -55.6 -66.3 -20.9 -34.4 35.1 11 17 A Q H 4 S+ 0 0 81 1,-0.2 4,-0.4 2,-0.2 -2,-0.2 0.854 112.2 54.1 -47.1 -45.2 -24.3 -36.1 35.1 12 18 A W H >< S+ 0 0 8 -4,-2.5 3,-0.9 1,-0.2 -1,-0.2 0.911 111.7 44.9 -63.2 -41.7 -24.3 -36.2 31.3 13 19 A R H 3< S+ 0 0 137 -4,-2.3 -2,-0.2 -3,-0.3 -1,-0.2 0.882 98.9 71.6 -62.4 -40.9 -20.9 -38.1 31.3 14 20 A A T 3< S+ 0 0 75 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.493 80.5 157.8 -66.0 -5.7 -22.1 -40.4 34.1 15 21 A L < - 0 0 93 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.1 0.277 46.1-168.9 49.7-129.2 -24.4 -42.0 31.5 16 22 A R + 0 0 222 -3,-0.2 2,-1.0 2,-0.1 -1,-0.1 0.711 36.6 168.4 75.9 53.0 -25.8 -45.4 31.7 17 23 A M - 0 0 22 1,-0.2 362,-0.1 363,-0.1 361,-0.1 -0.640 39.3-120.1-106.7 70.8 -26.6 -44.6 28.1 18 24 A S S S+ 0 0 60 -2,-1.0 -1,-0.2 359,-0.4 -2,-0.1 0.098 85.7 14.9 28.8-117.2 -27.7 -48.0 26.7 19 25 A T - 0 0 74 1,-0.2 0, 0.0 -3,-0.1 0, 0.0 -0.624 65.3-159.1 -79.2 137.6 -25.4 -49.0 23.8 20 26 A P - 0 0 115 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.979 14.5-178.4 -74.3 -65.0 -22.1 -47.0 23.5 21 27 A L - 0 0 93 2,-0.0 2,-0.1 1,-0.0 -2,-0.0 0.876 21.9-136.4 53.0 112.2 -21.1 -47.5 19.9 22 28 A A - 0 0 60 1,-0.1 2,-0.3 26,-0.0 -1,-0.0 -0.405 12.2 -97.7 -96.0 165.5 -17.8 -45.7 19.3 23 29 A L - 0 0 16 -2,-0.1 -1,-0.1 1,-0.1 -2,-0.0 -0.600 43.0-125.7 -74.9 140.7 -16.3 -43.5 16.7 24 30 A T > - 0 0 63 -2,-0.3 4,-1.8 4,-0.0 5,-0.1 -0.049 21.9 -99.8 -82.0-171.1 -14.0 -45.2 14.1 25 31 A E T 4 S+ 0 0 171 1,-0.3 -2,-0.1 2,-0.2 0, 0.0 0.830 124.5 38.4 -55.5 -63.7 -10.4 -44.4 13.1 26 32 A E T > S+ 0 0 130 2,-0.3 4,-1.1 3,-0.1 -1,-0.3 -0.199 107.8 58.8 110.3 -70.1 -11.3 -42.9 10.4 27 33 A E H > S+ 0 0 64 2,-0.2 4,-0.7 3,-0.1 -2,-0.2 0.717 108.7 51.0 -86.8 -30.1 -14.4 -41.0 11.6 28 34 A L H X S+ 0 0 48 -4,-1.8 4,-1.1 2,-0.2 -2,-0.3 0.870 107.6 54.6 -71.3 -37.8 -12.1 -39.4 14.2 29 35 A V H >> S+ 0 0 102 1,-0.2 4,-2.2 2,-0.2 3,-2.1 0.995 107.7 47.1 -49.5 -71.7 -9.7 -38.5 11.3 30 36 A G H 3< S+ 0 0 40 -4,-1.1 -1,-0.2 1,-0.3 -2,-0.2 0.633 107.7 59.3 -49.2 -19.7 -12.5 -36.7 9.3 31 37 A L H 3< S+ 0 0 5 -4,-0.7 3,-0.3 -3,-0.3 -1,-0.3 0.694 107.9 41.6 -89.5 -24.2 -13.5 -34.8 12.5 32 38 A R H X< S+ 0 0 164 -3,-2.1 3,-4.4 -4,-1.1 -2,-0.2 0.674 96.2 86.1 -82.0 -22.9 -10.1 -33.2 13.0 33 39 A G T 3< S+ 0 0 65 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.508 107.3 23.3 -48.3 -6.0 -10.6 -32.9 9.2 34 40 A L T 3 S+ 0 0 55 -3,-0.3 2,-1.6 4,-0.1 -1,-0.3 -0.004 97.5 145.2-141.1 23.9 -12.4 -29.7 10.3 35 41 A G < + 0 0 26 -3,-4.4 2,-3.2 1,-0.1 -3,-0.1 -0.491 26.2 174.7 -89.4 73.9 -10.5 -29.5 13.6 36 42 A E S S- 0 0 148 -2,-1.6 3,-0.2 1,-0.3 -1,-0.1 -0.424 96.0 -54.7 -63.1 65.5 -9.9 -25.9 14.6 37 43 A Q S S- 0 0 183 -2,-3.2 2,-0.6 1,-0.2 -1,-0.3 0.951 89.0-176.9 43.2 53.8 -8.6 -27.6 17.8 38 44 A I - 0 0 14 -7,-0.1 2,-0.7 -6,-0.1 -1,-0.2 -0.736 29.1-120.3 -78.2 118.9 -12.0 -29.3 18.0 39 45 A D > - 0 0 80 -2,-0.6 4,-2.0 1,-0.2 3,-0.3 -0.519 23.9-166.4 -69.4 110.5 -12.0 -31.3 21.2 40 46 A L H > S+ 0 0 43 -2,-0.7 4,-2.2 2,-0.2 -1,-0.2 0.712 86.5 59.8 -72.1 -23.5 -12.5 -35.0 20.3 41 47 A L H > S+ 0 0 122 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.809 109.4 47.1 -72.8 -27.3 -13.2 -36.1 23.9 42 48 A E H >>S+ 0 0 15 -3,-0.3 4,-2.3 2,-0.2 5,-1.6 0.907 109.2 52.2 -73.5 -42.6 -16.1 -33.6 23.7 43 49 A V H <>S+ 0 0 1 -4,-2.0 5,-2.0 1,-0.2 -2,-0.2 0.943 117.5 40.3 -55.5 -43.2 -17.2 -34.9 20.3 44 50 A E H <5S+ 0 0 64 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.850 123.0 36.2 -79.1 -31.5 -17.3 -38.4 21.7 45 51 A E H <5S+ 0 0 58 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.643 134.3 13.1 -98.3 -17.3 -18.7 -37.7 25.2 46 52 A V T X5S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.1 -3,-0.2 0.694 125.5 43.9-121.0 -58.0 -21.3 -34.9 24.4 47 53 A Y H > S+ 0 0 15 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.907 114.4 53.6 -61.7 -36.2 -25.0 -39.0 22.4 50 56 A L H X S+ 0 0 0 -4,-1.8 4,-1.9 1,-0.3 -2,-0.2 0.919 107.5 51.3 -63.8 -41.5 -26.6 -35.7 21.5 51 57 A A H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -1,-0.3 0.807 107.8 52.5 -64.0 -30.0 -26.6 -36.8 17.9 52 58 A R H X S+ 0 0 44 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.941 105.7 53.7 -71.7 -43.4 -28.2 -40.1 18.9 53 59 A L H X S+ 0 0 3 -4,-2.4 4,-1.2 1,-0.2 3,-0.3 0.925 111.7 45.6 -50.7 -47.5 -31.0 -38.4 20.7 54 60 A I H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.3 -1,-0.2 0.874 106.3 59.3 -69.6 -36.5 -31.7 -36.4 17.5 55 61 A H H X S+ 0 0 16 -4,-2.0 4,-2.9 1,-0.2 -1,-0.3 0.869 99.9 57.1 -57.4 -40.3 -31.4 -39.5 15.4 56 62 A L H X S+ 0 0 35 -4,-2.1 4,-2.3 -3,-0.3 -1,-0.2 0.894 108.5 47.4 -59.4 -38.1 -34.3 -40.9 17.5 57 63 A Q H X S+ 0 0 11 -4,-1.2 4,-1.9 2,-0.2 -2,-0.2 0.913 112.4 47.7 -69.5 -40.8 -36.4 -37.8 16.4 58 64 A V H X S+ 0 0 2 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.912 113.6 48.1 -63.8 -40.1 -35.4 -38.2 12.8 59 65 A A H X S+ 0 0 3 -4,-2.9 4,-2.1 1,-0.2 5,-0.2 0.946 110.0 51.0 -69.2 -48.9 -36.2 -41.9 12.8 60 66 A A H X S+ 0 0 13 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.872 109.9 51.6 -50.3 -41.3 -39.6 -41.4 14.5 61 67 A R H X S+ 0 0 55 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.884 107.9 51.3 -67.5 -37.8 -40.5 -38.8 11.9 62 68 A Q H X S+ 0 0 46 -4,-1.8 4,-1.5 2,-0.2 -1,-0.2 0.872 111.7 47.0 -66.0 -35.7 -39.6 -41.1 9.1 63 69 A R H X S+ 0 0 146 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.853 109.8 53.3 -77.0 -33.1 -41.8 -43.8 10.6 64 70 A L H X S+ 0 0 7 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.946 105.1 55.3 -61.5 -46.7 -44.7 -41.3 11.1 65 71 A F H X S+ 0 0 19 -4,-2.6 4,-2.5 548,-0.3 -2,-0.2 0.924 113.1 42.7 -49.4 -46.2 -44.4 -40.4 7.4 66 72 A A H X S+ 0 0 52 -4,-1.5 4,-2.5 2,-0.2 5,-0.2 0.898 111.9 49.8 -73.5 -42.2 -44.9 -44.1 6.6 67 73 A A H X S+ 0 0 39 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.910 116.0 46.4 -61.6 -36.1 -47.7 -44.9 9.1 68 74 A T H X S+ 0 0 3 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.908 111.7 49.0 -70.6 -47.0 -49.5 -41.8 7.7 69 75 A A H <>S+ 0 0 6 -4,-2.5 5,-3.1 -5,-0.3 4,-0.2 0.905 112.9 48.8 -60.4 -42.5 -48.9 -42.6 4.1 70 76 A E H ><5S+ 0 0 131 -4,-2.5 3,-2.3 3,-0.2 255,-0.5 0.966 109.4 51.6 -62.6 -53.5 -50.2 -46.2 4.6 71 77 A F H 3<5S+ 0 0 2 -4,-2.3 254,-1.3 1,-0.3 -1,-0.2 0.867 109.8 48.9 -47.9 -46.9 -53.3 -45.0 6.5 72 78 A L T 3<5S- 0 0 14 -4,-2.1 -1,-0.3 252,-0.2 251,-0.3 0.446 116.1-118.0 -75.5 -0.5 -54.2 -42.6 3.7 73 79 A G T < 5 - 0 0 9 -3,-2.3 -3,-0.2 -4,-0.2 -2,-0.1 0.793 56.8 -78.4 68.6 31.3 -53.7 -45.5 1.2 74 80 A E < - 0 0 125 -5,-3.1 -1,-0.2 -6,-0.2 -4,-0.1 0.894 61.1-153.5 32.3 73.4 -50.8 -43.5 -0.4 75 81 A P > - 0 0 29 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 -0.225 27.2-105.6 -59.2 155.2 -52.8 -41.0 -2.6 76 82 A Q T 3 S+ 0 0 196 1,-0.2 4,-0.1 4,-0.0 -2,-0.0 0.568 117.1 53.8 -61.9 -11.8 -51.1 -39.5 -5.7 77 83 A Q T 3 S+ 0 0 71 2,-0.1 -1,-0.2 236,-0.0 236,-0.1 0.622 84.8 90.4-105.7 -15.0 -50.6 -36.1 -4.0 78 84 A N S < S- 0 0 15 -3,-1.1 233,-0.0 234,-0.1 234,-0.0 -0.628 88.5-108.8 -67.6 134.5 -48.8 -37.3 -0.9 79 85 A P - 0 0 34 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.229 14.9-130.3 -59.6 158.7 -44.9 -37.3 -1.5 80 86 A D S S+ 0 0 159 -4,-0.1 -2,-0.0 2,-0.1 -11,-0.0 0.724 90.2 42.2 -80.5 -24.4 -43.2 -40.7 -1.9 81 87 A R S S- 0 0 111 81,-0.1 532,-0.1 1,-0.0 -1,-0.0 -0.887 94.8 -98.7-117.1 151.3 -40.4 -39.7 0.6 82 88 A P - 0 0 34 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.342 48.5-113.4 -53.8 145.0 -40.4 -37.9 3.9 83 89 A V - 0 0 8 1,-0.2 77,-0.1 77,-0.1 -18,-0.1 -0.493 52.7 -66.8 -77.1 162.6 -39.5 -34.3 3.3 84 90 A P - 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