==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 12-JUN-12 4FK7 . COMPND 2 MOLECULE: PUTATIVE ADP-RIBOSYLTRANSFERASE CERTHRAX; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS CEREUS; . AUTHOR B.S.HONG,S.DIMOV,W.TEMPEL,C.BOUNTRA,C.H.ARROWSMITH,A.M.EDWAR . 203 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10910.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 71.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 18.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 18 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 52 25.6 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+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 1 0 1 0 0 0 3 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 1 1 1 2 0 0 1 0 1 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 . 1 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 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 1 243 A V 0 0 119 0, 0.0 2,-0.5 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0 125.6 15.5 -17.4 -16.6 2 244 A L B +a 78 0A 43 75,-3.2 77,-2.5 2,-0.0 2,-0.4 -0.764 360.0 173.7 -80.3 125.9 12.5 -18.7 -14.7 3 245 A D - 0 0 37 -2,-0.5 77,-0.1 75,-0.2 129,-0.1 -0.933 18.6-169.8-138.5 109.3 9.3 -18.2 -16.7 4 246 A F > - 0 0 4 127,-0.6 3,-3.0 75,-0.4 7,-0.2 0.536 18.4-175.6 -77.0 -7.7 6.0 -19.6 -15.3 5 247 A K T 3 S- 0 0 105 1,-0.3 128,-2.5 126,-0.1 -1,-0.2 -0.289 71.4 -25.2 54.0-115.3 4.0 -19.0 -18.5 6 248 A W T 3 S+ 0 0 176 126,-0.2 2,-1.6 -2,-0.1 -1,-0.3 0.174 102.4 121.4-111.3 15.5 0.5 -20.0 -17.6 7 249 A Y <> + 0 0 106 -3,-3.0 4,-2.4 1,-0.2 5,-0.2 -0.576 30.3 169.7 -91.3 80.8 1.4 -22.5 -14.8 8 250 A T H > S+ 0 0 56 -2,-1.6 4,-2.8 1,-0.2 5,-0.2 0.850 73.3 52.2 -62.4 -38.4 -0.5 -21.0 -11.9 9 251 A R H > S+ 0 0 214 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.945 113.1 44.1 -68.0 -45.4 0.0 -23.9 -9.5 10 252 A K H > S+ 0 0 114 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.908 115.2 49.5 -62.5 -42.5 3.9 -24.0 -10.1 11 253 A A H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.941 111.3 47.7 -64.1 -48.5 4.1 -20.2 -9.8 12 254 A E H X S+ 0 0 59 -4,-2.8 4,-2.7 2,-0.2 5,-0.3 0.923 111.5 51.4 -58.4 -46.0 2.0 -20.1 -6.6 13 255 A S H X S+ 0 0 75 -4,-2.4 4,-2.0 -5,-0.2 -1,-0.2 0.934 114.8 42.7 -57.4 -46.5 4.1 -22.9 -5.0 14 256 A W H X S+ 0 0 27 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.907 114.6 49.5 -67.7 -44.4 7.4 -21.0 -5.9 15 257 A G H X S+ 0 0 1 -4,-3.0 4,-1.1 1,-0.2 145,-0.3 0.897 114.3 43.4 -65.6 -40.4 6.1 -17.6 -4.8 16 258 A V H < S+ 0 0 36 -4,-2.7 4,-0.4 -5,-0.2 -1,-0.2 0.913 118.7 45.3 -68.6 -44.0 4.8 -18.8 -1.5 17 259 A Q H >< S+ 0 0 141 -4,-2.0 3,-1.0 -5,-0.3 4,-0.4 0.958 113.4 45.5 -64.5 -51.9 7.9 -20.9 -0.8 18 260 A T H 3< S+ 0 0 43 -4,-2.8 -1,-0.2 1,-0.3 4,-0.2 0.694 121.3 37.6 -76.2 -16.7 10.6 -18.5 -1.8 19 261 A F T 3X S+ 0 0 8 -4,-1.1 4,-2.8 -5,-0.2 -1,-0.3 0.272 86.1 104.7-112.8 11.0 9.2 -15.5 0.0 20 262 A K H <> S+ 0 0 78 -3,-1.0 4,-2.3 -4,-0.4 5,-0.1 0.913 83.8 41.2 -57.0 -51.6 7.9 -17.4 3.1 21 263 A N H > S+ 0 0 121 -4,-0.4 4,-1.6 2,-0.2 -1,-0.2 0.877 113.1 54.7 -72.6 -33.3 10.6 -16.2 5.5 22 264 A W H 4 S+ 0 0 26 1,-0.2 3,-0.5 2,-0.2 4,-0.3 0.958 110.2 47.9 -57.4 -50.9 10.5 -12.7 4.1 23 265 A K H >< S+ 0 0 46 -4,-2.8 3,-1.6 1,-0.2 -2,-0.2 0.905 108.7 51.9 -60.2 -41.7 6.8 -12.6 4.8 24 266 A E H 3< S+ 0 0 124 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.790 107.4 54.4 -74.0 -17.2 7.1 -14.0 8.3 25 267 A N T 3< S+ 0 0 119 -4,-1.6 -1,-0.3 -3,-0.5 -2,-0.2 0.382 84.9 111.0 -90.4 0.6 9.7 -11.3 9.1 26 268 A L S < S- 0 0 12 -3,-1.6 2,-0.1 -4,-0.3 -3,-0.0 -0.501 70.1-119.6 -70.4 145.4 7.4 -8.5 8.0 27 269 A T > - 0 0 64 -2,-0.2 4,-2.3 37,-0.1 5,-0.2 -0.330 26.8-104.7 -73.7 164.3 6.1 -6.2 10.7 28 270 A I H > S+ 0 0 135 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.937 123.6 47.7 -54.3 -46.9 2.3 -5.8 11.4 29 271 A S H > S+ 0 0 60 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.866 109.3 53.2 -63.8 -38.3 2.4 -2.4 9.7 30 272 A E H > S+ 0 0 16 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.904 111.5 45.1 -64.1 -45.0 4.3 -3.7 6.7 31 273 A K H X S+ 0 0 65 -4,-2.3 4,-2.3 2,-0.2 5,-0.2 0.915 113.2 50.9 -64.6 -42.6 1.7 -6.5 6.1 32 274 A D H X S+ 0 0 107 -4,-2.3 4,-2.7 -5,-0.2 -2,-0.2 0.915 112.4 46.1 -62.2 -40.2 -1.2 -4.2 6.6 33 275 A I H X S+ 0 0 31 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.856 109.3 54.0 -77.2 -36.3 0.2 -1.7 4.1 34 276 A I H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -1,-0.2 0.953 113.2 43.3 -58.1 -50.8 1.0 -4.4 1.5 35 277 A T H X S+ 0 0 41 -4,-2.3 4,-1.0 1,-0.2 131,-0.4 0.956 113.8 51.3 -62.5 -45.4 -2.5 -5.7 1.6 36 278 A G H >< S+ 0 0 39 -4,-2.7 3,-0.6 1,-0.2 -1,-0.2 0.861 105.6 56.1 -57.6 -40.3 -3.9 -2.1 1.6 37 279 A Y H >< S+ 0 0 20 -4,-2.5 3,-1.3 1,-0.2 -1,-0.2 0.893 102.7 55.2 -56.7 -43.5 -1.8 -1.3 -1.5 38 280 A T H 3< S+ 0 0 16 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.730 116.5 37.2 -69.2 -21.0 -3.3 -4.2 -3.5 39 281 A G T << S+ 0 0 39 -4,-1.0 -1,-0.3 -3,-0.6 2,-0.2 0.201 92.3 119.3-108.9 14.2 -6.9 -2.8 -2.8 40 282 A S < - 0 0 42 -3,-1.3 -3,-0.0 -4,-0.2 -4,-0.0 -0.557 60.6-141.8 -93.6 145.6 -6.2 0.9 -3.0 41 283 A K S S+ 0 0 111 -2,-0.2 2,-0.3 1,-0.0 -1,-0.1 0.922 85.8 47.6 -56.9 -44.3 -7.8 3.3 -5.5 42 284 A Y S S- 0 0 65 -3,-0.0 -2,-0.1 2,-0.0 -3,-0.0 -0.690 79.2-121.1-113.6 149.1 -4.4 5.2 -5.8 43 285 A D > - 0 0 71 -2,-0.3 4,-3.2 1,-0.1 5,-0.2 -0.768 33.9-136.9 -78.8 120.6 -0.7 4.6 -6.3 44 286 A P H > S+ 0 0 3 0, 0.0 4,-2.6 0, 0.0 -1,-0.1 0.737 101.2 49.8 -64.0 -24.2 0.8 6.1 -3.1 45 287 A I H > S+ 0 0 17 2,-0.2 4,-2.0 3,-0.2 5,-0.2 0.965 114.5 44.4 -68.7 -56.5 3.7 7.9 -5.0 46 288 A N H > S+ 0 0 84 1,-0.2 4,-2.3 2,-0.2 -1,-0.1 0.896 117.8 47.2 -51.2 -43.8 1.2 9.4 -7.6 47 289 A E H X S+ 0 0 65 -4,-3.2 4,-2.4 2,-0.2 -1,-0.2 0.930 106.0 55.7 -67.3 -47.2 -1.0 10.2 -4.7 48 290 A Y H < S+ 0 0 114 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.850 113.7 43.5 -51.7 -36.9 1.7 11.8 -2.5 49 291 A L H < S+ 0 0 122 -4,-2.0 -1,-0.2 1,-0.1 -2,-0.2 0.895 111.3 52.7 -77.5 -42.1 2.5 14.1 -5.4 50 292 A R H < 0 0 101 -4,-2.3 -2,-0.2 -5,-0.2 -3,-0.2 0.871 360.0 360.0 -58.9 -40.1 -1.1 14.9 -6.3 51 293 A K < 0 0 100 -4,-2.4 -1,-0.0 -5,-0.1 -4,-0.0 -0.607 360.0 360.0 -82.7 360.0 -1.9 16.0 -2.7 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 53 312 A K > 0 0 122 0, 0.0 4,-1.4 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -35.3 -3.4 13.2 8.5 54 313 A A H > + 0 0 77 2,-0.2 4,-1.3 3,-0.1 -3,-0.1 0.905 360.0 41.1 -73.3 -43.8 -4.1 12.5 4.8 55 314 A L H > S+ 0 0 60 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.754 112.1 55.6 -75.7 -29.3 -0.4 13.2 4.0 56 315 A E H > S+ 0 0 63 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.944 105.2 53.1 -63.9 -49.6 0.8 11.4 7.2 57 316 A K H X S+ 0 0 42 -4,-1.4 4,-1.9 1,-0.2 -2,-0.2 0.894 111.9 45.6 -49.9 -45.5 -1.1 8.2 6.0 58 317 A I H X S+ 0 0 10 -4,-1.3 4,-2.6 2,-0.2 -1,-0.2 0.924 110.7 50.2 -71.5 -46.2 0.7 8.4 2.6 59 318 A E H X S+ 0 0 126 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.839 112.8 49.2 -58.9 -34.7 4.2 9.0 3.9 60 319 A N H X S+ 0 0 73 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.861 107.5 53.5 -73.9 -40.4 3.7 6.1 6.2 61 320 A Q H X S+ 0 0 33 -4,-1.9 4,-2.7 -5,-0.2 5,-0.3 0.931 112.2 45.8 -54.3 -50.1 2.5 3.9 3.4 62 321 A I H X S+ 0 0 20 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.917 111.2 51.3 -64.1 -42.8 5.6 4.7 1.5 63 322 A K H X S+ 0 0 126 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.928 115.6 42.3 -58.9 -45.0 8.0 4.2 4.5 64 323 A N H X S+ 0 0 14 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.876 115.3 48.0 -75.0 -40.0 6.5 0.8 5.2 65 324 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.932 113.6 48.0 -65.0 -45.7 6.3 -0.4 1.5 66 325 A D H X S+ 0 0 34 -4,-2.8 4,-2.4 -5,-0.3 -2,-0.2 0.931 113.1 48.0 -56.8 -47.6 9.9 0.7 0.9 67 326 A A H X S+ 0 0 39 -4,-2.1 4,-1.0 -5,-0.3 -2,-0.2 0.911 113.3 48.0 -62.3 -45.3 11.1 -1.0 4.1 68 327 A A H >< S+ 0 0 0 -4,-2.4 3,-0.7 1,-0.2 4,-0.3 0.946 115.4 42.9 -58.4 -52.0 9.2 -4.3 3.2 69 328 A L H >< S+ 0 0 0 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.841 106.5 60.8 -72.5 -31.3 10.4 -4.4 -0.4 70 329 A Q H 3< S+ 0 0 109 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.771 101.0 57.5 -63.8 -23.2 14.1 -3.5 0.5 71 330 A K T << S+ 0 0 99 -4,-1.0 2,-0.3 -3,-0.7 -1,-0.3 0.576 97.9 77.0 -79.8 -13.7 14.1 -6.6 2.6 72 331 A S < - 0 0 3 -3,-1.5 2,-0.4 -4,-0.3 87,-0.1 -0.810 54.0-176.9-104.2 140.9 13.3 -8.8 -0.3 73 332 A K - 0 0 133 -2,-0.3 84,-0.2 84,-0.2 83,-0.1 -0.978 31.3-120.3-134.7 126.1 15.5 -10.0 -3.2 74 333 A I - 0 0 0 82,-2.7 81,-2.7 -2,-0.4 82,-0.1 -0.391 21.3-148.0 -65.1 130.5 14.3 -12.1 -6.0 75 334 A T S S+ 0 0 67 79,-0.2 2,-0.3 80,-0.1 -1,-0.1 0.554 70.6 28.1 -85.6 -10.0 16.2 -15.3 -6.0 76 335 A E S S- 0 0 99 77,-0.1 2,-0.3 -74,-0.1 79,-0.1 -0.965 92.8 -88.3-142.2 157.7 16.4 -16.1 -9.7 77 336 A N - 0 0 77 -2,-0.3 -75,-3.2 77,-0.1 2,-0.4 -0.564 62.7-170.6 -63.7 134.3 16.4 -14.3 -13.0 78 337 A L E -aB 2 152A 0 74,-2.5 74,-3.0 -2,-0.3 2,-0.4 -0.974 30.9-139.9-142.4 139.2 12.6 -14.1 -13.7 79 338 A I E + B 0 151A 14 -77,-2.5 -75,-0.4 -2,-0.4 2,-0.3 -0.866 27.5 179.5 -92.3 132.4 10.1 -13.2 -16.3 80 339 A V E - B 0 150A 0 70,-2.1 70,-3.0 -2,-0.4 2,-0.4 -0.892 17.0-134.6-129.1 165.0 7.0 -11.3 -15.0 81 340 A Y E +CB 130 149A 4 49,-2.4 49,-3.3 -2,-0.3 2,-0.3 -0.923 18.3 179.4-127.0 137.4 3.9 -9.9 -16.9 82 341 A R E - B 0 148A 61 66,-2.3 66,-3.1 -2,-0.4 2,-0.3 -0.908 16.2-149.1-146.1 119.0 2.1 -6.7 -16.7 83 342 A R E + B 0 147A 12 -2,-0.3 2,-0.3 64,-0.2 64,-0.2 -0.669 29.9 161.7 -83.5 134.5 -0.9 -5.5 -18.7 84 343 A V E - B 0 146A 11 62,-2.1 62,-1.4 -2,-0.3 2,-0.2 -0.929 32.2-122.4-144.5 167.6 -1.1 -1.8 -19.5 85 344 A S > - 0 0 32 -2,-0.3 3,-2.1 59,-0.2 4,-0.1 -0.443 50.5 -82.7 -98.2-176.6 -2.8 0.7 -21.8 86 345 A E G > S+ 0 0 24 1,-0.3 3,-2.4 8,-0.2 4,-0.3 0.687 116.5 85.6 -64.1 -15.9 -1.1 3.2 -24.1 87 346 A L G > + 0 0 78 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.685 68.9 82.3 -56.4 -20.3 -0.8 5.5 -21.1 88 347 A Q G < S+ 0 0 32 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.831 92.8 46.5 -47.5 -38.2 2.4 3.5 -20.5 89 348 A F G < S- 0 0 18 -3,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.495 130.9 -66.9 -91.9 -4.0 4.0 5.9 -23.0 90 349 A G X - 0 0 27 -3,-1.2 3,-1.9 -4,-0.3 -1,-0.3 -0.527 50.5 -76.3 134.3 162.2 2.6 9.0 -21.5 91 350 A K G > S+ 0 0 105 1,-0.3 3,-1.8 -2,-0.2 -1,-0.1 0.833 121.4 62.6 -55.0 -36.9 -0.5 11.0 -20.8 92 351 A K G 3 S+ 0 0 172 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.658 93.1 66.0 -65.8 -14.2 -0.8 12.2 -24.5 93 352 A Y G X + 0 0 15 -3,-1.9 3,-2.2 1,-0.2 -1,-0.3 0.435 66.8 104.1 -89.7 3.5 -1.1 8.6 -25.6 94 353 A E T < S+ 0 0 133 -3,-1.8 3,-0.3 1,-0.3 -1,-0.2 0.885 91.2 34.7 -49.7 -42.3 -4.5 8.1 -23.9 95 354 A D T 3 S+ 0 0 118 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.067 81.1 121.0-100.5 24.4 -6.3 8.4 -27.2 96 355 A Y < - 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