Starting phenix.real_space_refine on Fri Apr 5 14:47:39 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rd4_4805/04_2024/6rd4_4805_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rd4_4805/04_2024/6rd4_4805.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rd4_4805/04_2024/6rd4_4805.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rd4_4805/04_2024/6rd4_4805.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rd4_4805/04_2024/6rd4_4805_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rd4_4805/04_2024/6rd4_4805_updated.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 1.264 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 26 5.49 5 Mg 10 5.21 5 S 298 5.16 5 C 68594 2.51 5 N 18224 2.21 5 O 20398 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1 TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 28": "NH1" <-> "NH2" Residue "1 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 150": "NH1" <-> "NH2" Residue "1 ASP 172": "OD1" <-> "OD2" Residue "1 ARG 182": "NH1" <-> "NH2" Residue "1 ASP 199": "OD1" <-> "OD2" Residue "1 GLU 215": "OE1" <-> "OE2" Residue "1 GLU 229": "OE1" <-> "OE2" Residue "1 ARG 259": "NH1" <-> "NH2" Residue "1 GLU 299": "OE1" <-> "OE2" Residue "1 PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 329": "OE1" <-> "OE2" Residue "1 GLU 341": "OE1" <-> "OE2" Residue "1 GLU 350": "OE1" <-> "OE2" Residue "1 GLU 352": "OE1" <-> "OE2" Residue "1 ASP 353": "OD1" <-> "OD2" Residue "1 ARG 359": "NH1" <-> "NH2" Residue "1 GLU 378": "OE1" <-> "OE2" Residue "1 GLU 385": "OE1" <-> "OE2" Residue "1 ARG 387": "NH1" <-> "NH2" Residue "1 TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 409": "OE1" <-> "OE2" Residue "1 GLU 414": "OE1" <-> "OE2" Residue "1 GLU 415": "OE1" <-> "OE2" Residue "1 TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 434": "NH1" <-> "NH2" Residue "1 PHE 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 496": "OE1" <-> "OE2" Residue "1 ASP 504": "OD1" <-> "OD2" Residue "1 ASP 508": "OD1" <-> "OD2" Residue "1 GLU 513": "OE1" <-> "OE2" Residue "1 ASP 578": "OD1" <-> "OD2" Residue "1 ASP 601": "OD1" <-> "OD2" Residue "1 ARG 609": "NH1" <-> "NH2" Residue "2 ASP 7": "OD1" <-> "OD2" Residue "2 GLU 14": "OE1" <-> "OE2" Residue "2 ASP 16": "OD1" <-> "OD2" Residue "2 ASP 31": "OD1" <-> "OD2" Residue "2 TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 45": "NH1" <-> "NH2" Residue "2 GLU 86": "OE1" <-> "OE2" Residue "2 GLU 134": "OE1" <-> "OE2" Residue "2 TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 173": "NH1" <-> "NH2" Residue "2 ASP 194": "OD1" <-> "OD2" Residue "2 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 225": "OE1" <-> "OE2" Residue "2 ASP 238": "OD1" <-> "OD2" Residue "2 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 274": "OE1" <-> "OE2" Residue "2 PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 316": "OD1" <-> "OD2" Residue "2 GLU 326": "OE1" <-> "OE2" Residue "2 ASP 332": "OD1" <-> "OD2" Residue "2 PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 346": "NH1" <-> "NH2" Residue "2 ASP 367": "OD1" <-> "OD2" Residue "2 ASP 374": "OD1" <-> "OD2" Residue "2 TYR 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 411": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 420": "OE1" <-> "OE2" Residue "2 TYR 433": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ASP 139": "OD1" <-> "OD2" Residue "3 ARG 149": "NH1" <-> "NH2" Residue "3 PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 213": "NH1" <-> "NH2" Residue "3 TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 233": "NH1" <-> "NH2" Residue "3 ARG 242": "NH1" <-> "NH2" Residue "3 ARG 257": "NH1" <-> "NH2" Residue "3 PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 19": "OD1" <-> "OD2" Residue "4 TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 64": "OE1" <-> "OE2" Residue "4 ARG 84": "NH1" <-> "NH2" Residue "4 TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 146": "OE1" <-> "OE2" Residue "4 GLU 160": "OE1" <-> "OE2" Residue "4 ARG 176": "NH1" <-> "NH2" Residue "4 ASP 181": "OD1" <-> "OD2" Residue "4 TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 193": "OE1" <-> "OE2" Residue "4 GLU 202": "OE1" <-> "OE2" Residue "4 PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 214": "OD1" <-> "OD2" Residue "4 GLU 225": "OE1" <-> "OE2" Residue "4 ASP 231": "OD1" <-> "OD2" Residue "4 ARG 232": "NH1" <-> "NH2" Residue "4 ARG 255": "NH1" <-> "NH2" Residue "4 TYR 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 6": "OE1" <-> "OE2" Residue "5 ARG 36": "NH1" <-> "NH2" Residue "5 ARG 50": "NH1" <-> "NH2" Residue "5 ARG 112": "NH1" <-> "NH2" Residue "6 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 25": "OD1" <-> "OD2" Residue "7 ARG 81": "NH1" <-> "NH2" Residue "7 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 109": "OD1" <-> "OD2" Residue "7 PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 164": "NH1" <-> "NH2" Residue "7 ARG 165": "NH1" <-> "NH2" Residue "7 ARG 166": "NH1" <-> "NH2" Residue "7 PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 13": "NH1" <-> "NH2" Residue "8 ARG 65": "NH1" <-> "NH2" Residue "8 GLU 75": "OE1" <-> "OE2" Residue "8 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 12": "OE1" <-> "OE2" Residue "9 PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 28": "NH1" <-> "NH2" Residue "9 ARG 40": "NH1" <-> "NH2" Residue "9 PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 74": "OE1" <-> "OE2" Residue "9 GLU 88": "OE1" <-> "OE2" Residue "C PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 111": "OE1" <-> "OE2" Residue "F GLU 111": "OE1" <-> "OE2" Residue "G GLU 111": "OE1" <-> "OE2" Residue "M ARG 115": "NH1" <-> "NH2" Residue "M ASP 132": "OD1" <-> "OD2" Residue "M ARG 145": "NH1" <-> "NH2" Residue "M PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "M ARG 239": "NH1" <-> "NH2" Residue "M PHE 299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 72": "OD1" <-> "OD2" Residue "P PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 136": "OE1" <-> "OE2" Residue "P GLU 142": "OE1" <-> "OE2" Residue "P PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 191": "OD1" <-> "OD2" Residue "P PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 206": "NH1" <-> "NH2" Residue "P PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 33": "OE1" <-> "OE2" Residue "Q ARG 42": "NH1" <-> "NH2" Residue "Q ARG 48": "NH1" <-> "NH2" Residue "Q TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 54": "OD1" <-> "OD2" Residue "R GLU 32": "OE1" <-> "OE2" Residue "R PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 35": "OE1" <-> "OE2" Residue "R PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 95": "OD1" <-> "OD2" Residue "R GLU 123": "OE1" <-> "OE2" Residue "R ASP 174": "OD1" <-> "OD2" Residue "R PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 46": "NH1" <-> "NH2" Residue "S ASP 91": "OD1" <-> "OD2" Residue "S ASP 144": "OD1" <-> "OD2" Residue "S ARG 147": "NH1" <-> "NH2" Residue "S ARG 152": "NH1" <-> "NH2" Residue "S ARG 157": "NH1" <-> "NH2" Residue "S TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 164": "OD1" <-> "OD2" Residue "S PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 214": "OD1" <-> "OD2" Residue "S GLU 238": "OE1" <-> "OE2" Residue "S ARG 244": "NH1" <-> "NH2" Residue "S TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 306": "OE1" <-> "OE2" Residue "T ARG 49": "NH1" <-> "NH2" Residue "T GLU 74": "OE1" <-> "OE2" Residue "T ARG 86": "NH1" <-> "NH2" Residue "T ASP 135": "OD1" <-> "OD2" Residue "T ASP 142": "OD1" <-> "OD2" Residue "T ARG 162": "NH1" <-> "NH2" Residue "T ASP 172": "OD1" <-> "OD2" Residue "T ARG 195": "NH1" <-> "NH2" Residue "T ARG 199": "NH1" <-> "NH2" Residue "T PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 283": "NH1" <-> "NH2" Residue "T TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 294": "OD1" <-> "OD2" Residue "T TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 325": "OD1" <-> "OD2" Residue "T ASP 403": "OD1" <-> "OD2" Residue "T PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 418": "NH1" <-> "NH2" Residue "T ARG 429": "NH1" <-> "NH2" Residue "T PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 454": "NH1" <-> "NH2" Residue "T GLU 455": "OE1" <-> "OE2" Residue "T PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 510": "OD1" <-> "OD2" Residue "T GLU 522": "OE1" <-> "OE2" Residue "T ASP 547": "OD1" <-> "OD2" Residue "T ARG 555": "NH1" <-> "NH2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ARG 49": "NH1" <-> "NH2" Residue "U ASP 92": "OD1" <-> "OD2" Residue "U ARG 96": "NH1" <-> "NH2" Residue "U TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 146": "NH1" <-> "NH2" Residue "U ARG 162": "NH1" <-> "NH2" Residue "U ARG 181": "NH1" <-> "NH2" Residue "U ARG 199": "NH1" <-> "NH2" Residue "U PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 221": "OE1" <-> "OE2" Residue "U ARG 227": "NH1" <-> "NH2" Residue "U ASP 237": "OD1" <-> "OD2" Residue "U ARG 254": "NH1" <-> "NH2" Residue "U TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 283": "NH1" <-> "NH2" Residue "U TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 311": "OE1" <-> "OE2" Residue "U PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 314": "NH1" <-> "NH2" Residue "U ARG 342": "NH1" <-> "NH2" Residue "U ARG 343": "NH1" <-> "NH2" Residue "U ARG 364": "NH1" <-> "NH2" Residue "U PHE 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 409": "OE1" <-> "OE2" Residue "U PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 449": "OE1" <-> "OE2" Residue "U ARG 454": "NH1" <-> "NH2" Residue "U PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 467": "OD1" <-> "OD2" Residue "U GLU 475": "OE1" <-> "OE2" Residue "U ARG 479": "NH1" <-> "NH2" Residue "U ARG 496": "NH1" <-> "NH2" Residue "U TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 513": "NH1" <-> "NH2" Residue "U GLU 521": "OE1" <-> "OE2" Residue "U PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 547": "OD1" <-> "OD2" Residue "V GLU 47": "OE1" <-> "OE2" Residue "V ARG 49": "NH1" <-> "NH2" Residue "V PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 142": "OD1" <-> "OD2" Residue "V TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 181": "NH1" <-> "NH2" Residue "V ASP 210": "OD1" <-> "OD2" Residue "V ARG 217": "NH1" <-> "NH2" Residue "V ARG 220": "NH1" <-> "NH2" Residue "V TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 266": "NH1" <-> "NH2" Residue "V PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ARG 335": "NH1" <-> "NH2" Residue "V ARG 342": "NH1" <-> "NH2" Residue "V ARG 343": "NH1" <-> "NH2" Residue "V ARG 347": "NH1" <-> "NH2" Residue "V ARG 360": "NH1" <-> "NH2" Residue "V PHE 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 403": "OD1" <-> "OD2" Residue "V GLU 409": "OE1" <-> "OE2" Residue "V PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 429": "NH1" <-> "NH2" Residue "V ARG 454": "NH1" <-> "NH2" Residue "V PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 465": "OD1" <-> "OD2" Residue "V GLU 475": "OE1" <-> "OE2" Residue "V ARG 476": "NH1" <-> "NH2" Residue "V GLU 482": "OE1" <-> "OE2" Residue "V PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 496": "NH1" <-> "NH2" Residue "V TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 513": "NH1" <-> "NH2" Residue "V GLU 521": "OE1" <-> "OE2" Residue "V GLU 522": "OE1" <-> "OE2" Residue "V GLU 553": "OE1" <-> "OE2" Residue "V ARG 555": "NH1" <-> "NH2" Residue "X ARG 51": "NH1" <-> "NH2" Residue "X ASP 82": "OD1" <-> "OD2" Residue "X ASP 91": "OD1" <-> "OD2" Residue "X ASP 94": "OD1" <-> "OD2" Residue "X ASP 136": "OD1" <-> "OD2" Residue "X GLU 149": "OE1" <-> "OE2" Residue "X PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 215": "OE1" <-> "OE2" Residue "X ARG 218": "NH1" <-> "NH2" Residue "X GLU 219": "OE1" <-> "OE2" Residue "X ARG 225": "NH1" <-> "NH2" Residue "X GLU 238": "OE1" <-> "OE2" Residue "X ARG 239": "NH1" <-> "NH2" Residue "X TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 253": "OE1" <-> "OE2" Residue "X ASP 279": "OD1" <-> "OD2" Residue "X ASP 285": "OD1" <-> "OD2" Residue "X GLU 296": "OE1" <-> "OE2" Residue "X ASP 317": "OD1" <-> "OD2" Residue "X PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 359": "OD1" <-> "OD2" Residue "X TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 378": "OD1" <-> "OD2" Residue "X ARG 385": "NH1" <-> "NH2" Residue "X TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 401": "NH1" <-> "NH2" Residue "X ASP 409": "OD1" <-> "OD2" Residue "X ASP 423": "OD1" <-> "OD2" Residue "X GLU 424": "OE1" <-> "OE2" Residue "X PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 494": "OE1" <-> "OE2" Residue "X GLU 497": "OE1" <-> "OE2" Residue "X ARG 509": "NH1" <-> "NH2" Residue "X GLU 541": "OE1" <-> "OE2" Residue "X ASP 542": "OD1" <-> "OD2" Residue "X GLU 547": "OE1" <-> "OE2" Residue "X GLU 552": "OE1" <-> "OE2" Residue "Y ASP 36": "OD1" <-> "OD2" Residue "Y TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 71": "NH1" <-> "NH2" Residue "Y ARG 86": "NH1" <-> "NH2" Residue "Y ARG 115": "NH1" <-> "NH2" Residue "Y ARG 120": "NH1" <-> "NH2" Residue "Y GLU 131": "OE1" <-> "OE2" Residue "Y ASP 139": "OD1" <-> "OD2" Residue "Y ARG 145": "NH1" <-> "NH2" Residue "Y PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 156": "OE1" <-> "OE2" Residue "Y TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 195": "OE1" <-> "OE2" Residue "Y GLU 215": "OE1" <-> "OE2" Residue "Y ARG 258": "NH1" <-> "NH2" Residue "Y GLU 270": "OE1" <-> "OE2" Residue "Y GLU 296": "OE1" <-> "OE2" Residue "Y TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 366": "NH1" <-> "NH2" Residue "Y TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 378": "OD1" <-> "OD2" Residue "Y ARG 385": "NH1" <-> "NH2" Residue "Y ASP 415": "OD1" <-> "OD2" Residue "Y ASP 423": "OD1" <-> "OD2" Residue "Y ASP 429": "OD1" <-> "OD2" Residue "Y PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 451": "OE1" <-> "OE2" Residue "Y PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 465": "OD1" <-> "OD2" Residue "Y PHE 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 528": "OD1" <-> "OD2" Residue "Y ASP 543": "OD1" <-> "OD2" Residue "Y PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 552": "OE1" <-> "OE2" Residue "Z TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 51": "NH1" <-> "NH2" Residue "Z ARG 71": "NH1" <-> "NH2" Residue "Z ASP 82": "OD1" <-> "OD2" Residue "Z ARG 86": "NH1" <-> "NH2" Residue "Z ASP 94": "OD1" <-> "OD2" Residue "Z ARG 98": "NH1" <-> "NH2" Residue "Z ASP 104": "OD1" <-> "OD2" Residue "Z ARG 120": "NH1" <-> "NH2" Residue "Z ASP 130": "OD1" <-> "OD2" Residue "Z PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 216": "NH1" <-> "NH2" Residue "Z ARG 258": "NH1" <-> "NH2" Residue "Z GLU 270": "OE1" <-> "OE2" Residue "Z PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 359": "OD1" <-> "OD2" Residue "Z ASP 378": "OD1" <-> "OD2" Residue "Z ARG 385": "NH1" <-> "NH2" Residue "Z ARG 401": "NH1" <-> "NH2" Residue "Z TYR 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 423": "OD1" <-> "OD2" Residue "Z ARG 435": "NH1" <-> "NH2" Residue "Z ARG 437": "NH1" <-> "NH2" Residue "Z PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 480": "OD1" <-> "OD2" Residue "Z GLU 483": "OE1" <-> "OE2" Residue "Z ARG 509": "NH1" <-> "NH2" Residue "Z ASP 513": "OD1" <-> "OD2" Residue "Z GLU 546": "OE1" <-> "OE2" Residue "Z GLU 547": "OE1" <-> "OE2" Residue "Z PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 28": "NH1" <-> "NH2" Residue "L PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 150": "NH1" <-> "NH2" Residue "L ASP 172": "OD1" <-> "OD2" Residue "L ARG 182": "NH1" <-> "NH2" Residue "L ASP 199": "OD1" <-> "OD2" Residue "L GLU 215": "OE1" <-> "OE2" Residue "L GLU 229": "OE1" <-> "OE2" Residue "L ARG 259": "NH1" <-> "NH2" Residue "L GLU 299": "OE1" <-> "OE2" Residue "L PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 329": "OE1" <-> "OE2" Residue "L GLU 341": "OE1" <-> "OE2" Residue "L GLU 350": "OE1" <-> "OE2" Residue "L GLU 352": "OE1" <-> "OE2" Residue "L ASP 353": "OD1" <-> "OD2" Residue "L ARG 359": "NH1" <-> "NH2" Residue "L GLU 378": "OE1" <-> "OE2" Residue "L GLU 385": "OE1" <-> "OE2" Residue "L ARG 387": "NH1" <-> "NH2" Residue "L TYR 395": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 409": "OE1" <-> "OE2" Residue "L GLU 414": "OE1" <-> "OE2" Residue "L GLU 415": "OE1" <-> "OE2" Residue "L TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 434": "NH1" <-> "NH2" Residue "L PHE 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 496": "OE1" <-> "OE2" Residue "L ASP 504": "OD1" <-> "OD2" Residue "L ASP 508": "OD1" <-> "OD2" Residue "L GLU 513": "OE1" <-> "OE2" Residue "L ASP 578": "OD1" <-> "OD2" Residue "L ASP 601": "OD1" <-> "OD2" Residue "L ARG 609": "NH1" <-> "NH2" Residue "N ASP 7": "OD1" <-> "OD2" Residue "N GLU 14": "OE1" <-> "OE2" Residue "N ASP 16": "OD1" <-> "OD2" Residue "N ASP 31": "OD1" <-> "OD2" Residue "N TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 45": "NH1" <-> "NH2" Residue "N GLU 86": "OE1" <-> "OE2" Residue "N GLU 134": "OE1" <-> "OE2" Residue "N TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 173": "NH1" <-> "NH2" Residue "N ASP 194": "OD1" <-> "OD2" Residue "N PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 222": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 225": "OE1" <-> "OE2" Residue "N ASP 238": "OD1" <-> "OD2" Residue "N PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 274": "OE1" <-> "OE2" Residue "N PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 316": "OD1" <-> "OD2" Residue "N GLU 326": "OE1" <-> "OE2" Residue "N ASP 332": "OD1" <-> "OD2" Residue "N PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 346": "NH1" <-> "NH2" Residue "N ASP 367": "OD1" <-> "OD2" Residue "N ASP 374": "OD1" <-> "OD2" Residue "N TYR 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 411": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 420": "OE1" <-> "OE2" Residue "N TYR 433": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 139": "OD1" <-> "OD2" Residue "O ARG 149": "NH1" <-> "NH2" Residue "O PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 184": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 213": "NH1" <-> "NH2" Residue "O TYR 226": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 233": "NH1" <-> "NH2" Residue "O ARG 242": "NH1" <-> "NH2" Residue "O ARG 257": "NH1" <-> "NH2" Residue "O PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 19": "OD1" <-> "OD2" Residue "W TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 64": "OE1" <-> "OE2" Residue "W ARG 84": "NH1" <-> "NH2" Residue "W TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 146": "OE1" <-> "OE2" Residue "W GLU 160": "OE1" <-> "OE2" Residue "W ARG 176": "NH1" <-> "NH2" Residue "W ASP 181": "OD1" <-> "OD2" Residue "W TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 193": "OE1" <-> "OE2" Residue "W GLU 202": "OE1" <-> "OE2" Residue "W PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 214": "OD1" <-> "OD2" Residue "W GLU 225": "OE1" <-> "OE2" Residue "W ASP 231": "OD1" <-> "OD2" Residue "W ARG 232": "NH1" <-> "NH2" Residue "W ARG 255": "NH1" <-> "NH2" Residue "W TYR 268": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 6": "OE1" <-> "OE2" Residue "a ARG 36": "NH1" <-> "NH2" Residue "a ARG 50": "NH1" <-> "NH2" Residue "a ARG 112": "NH1" <-> "NH2" Residue "b PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 25": "OD1" <-> "OD2" Residue "c ARG 81": "NH1" <-> "NH2" Residue "c TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 109": "OD1" <-> "OD2" Residue "c PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 164": "NH1" <-> "NH2" Residue "c ARG 165": "NH1" <-> "NH2" Residue "c ARG 166": "NH1" <-> "NH2" Residue "c PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 13": "NH1" <-> "NH2" Residue "d ARG 65": "NH1" <-> "NH2" Residue "d GLU 75": "OE1" <-> "OE2" Residue "d TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 12": "OE1" <-> "OE2" Residue "e PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 28": "NH1" <-> "NH2" Residue "e ARG 40": "NH1" <-> "NH2" Residue "e PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 74": "OE1" <-> "OE2" Residue "e GLU 88": "OE1" <-> "OE2" Residue "h PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 111": "OE1" <-> "OE2" Residue "k GLU 111": "OE1" <-> "OE2" Residue "l GLU 111": "OE1" <-> "OE2" Residue "p ARG 115": "NH1" <-> "NH2" Residue "p ASP 132": "OD1" <-> "OD2" Residue "p ARG 145": "NH1" <-> "NH2" Residue "p PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 232": "NH1" <-> "NH2" Residue "p ARG 239": "NH1" <-> "NH2" Residue "p PHE 299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 72": "OD1" <-> "OD2" Residue "q PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 136": "OE1" <-> "OE2" Residue "q GLU 142": "OE1" <-> "OE2" Residue "q PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ASP 191": "OD1" <-> "OD2" Residue "q PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 206": "NH1" <-> "NH2" Residue "q PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 33": "OE1" <-> "OE2" Residue "r ARG 42": "NH1" <-> "NH2" Residue "r ARG 48": "NH1" <-> "NH2" Residue "r TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ASP 54": "OD1" <-> "OD2" Residue "s GLU 32": "OE1" <-> "OE2" Residue "s PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 35": "OE1" <-> "OE2" Residue "s PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ASP 95": "OD1" <-> "OD2" Residue "s GLU 123": "OE1" <-> "OE2" Residue "s ASP 174": "OD1" <-> "OD2" Residue "s PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 46": "NH1" <-> "NH2" Residue "t ASP 91": "OD1" <-> "OD2" Residue "t ASP 144": "OD1" <-> "OD2" Residue "t ARG 147": "NH1" <-> "NH2" Residue "t ARG 152": "NH1" <-> "NH2" Residue "t ARG 157": "NH1" <-> "NH2" Residue "t TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 164": "OD1" <-> "OD2" Residue "t PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ASP 214": "OD1" <-> "OD2" Residue "t GLU 238": "OE1" <-> "OE2" Residue "t ARG 244": "NH1" <-> "NH2" Residue "t TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t GLU 306": "OE1" <-> "OE2" Residue "u ARG 49": "NH1" <-> "NH2" Residue "u GLU 74": "OE1" <-> "OE2" Residue "u ARG 86": "NH1" <-> "NH2" Residue "u ASP 135": "OD1" <-> "OD2" Residue "u ASP 142": "OD1" <-> "OD2" Residue "u ARG 162": "NH1" <-> "NH2" Residue "u ASP 172": "OD1" <-> "OD2" Residue "u ARG 195": "NH1" <-> "NH2" Residue "u ARG 199": "NH1" <-> "NH2" Residue "u PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 283": "NH1" <-> "NH2" Residue "u TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 294": "OD1" <-> "OD2" Residue "u TYR 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 325": "OD1" <-> "OD2" Residue "u ASP 403": "OD1" <-> "OD2" Residue "u PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 418": "NH1" <-> "NH2" Residue "u ARG 429": "NH1" <-> "NH2" Residue "u PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 454": "NH1" <-> "NH2" Residue "u GLU 455": "OE1" <-> "OE2" Residue "u PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ASP 510": "OD1" <-> "OD2" Residue "u GLU 522": "OE1" <-> "OE2" Residue "u ASP 547": "OD1" <-> "OD2" Residue "u ARG 555": "NH1" <-> "NH2" Residue "v GLU 47": "OE1" <-> "OE2" Residue "v ARG 49": "NH1" <-> "NH2" Residue "v ASP 92": "OD1" <-> "OD2" Residue "v ARG 96": "NH1" <-> "NH2" Residue "v TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 146": "NH1" <-> "NH2" Residue "v ARG 162": "NH1" <-> "NH2" Residue "v ARG 181": "NH1" <-> "NH2" Residue "v ARG 199": "NH1" <-> "NH2" Residue "v PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 221": "OE1" <-> "OE2" Residue "v ARG 227": "NH1" <-> "NH2" Residue "v ASP 237": "OD1" <-> "OD2" Residue "v ARG 254": "NH1" <-> "NH2" Residue "v TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 283": "NH1" <-> "NH2" Residue "v TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 311": "OE1" <-> "OE2" Residue "v PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 314": "NH1" <-> "NH2" Residue "v ARG 342": "NH1" <-> "NH2" Residue "v ARG 343": "NH1" <-> "NH2" Residue "v ARG 364": "NH1" <-> "NH2" Residue "v PHE 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 409": "OE1" <-> "OE2" Residue "v PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v GLU 449": "OE1" <-> "OE2" Residue "v ARG 454": "NH1" <-> "NH2" Residue "v PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 467": "OD1" <-> "OD2" Residue "v GLU 475": "OE1" <-> "OE2" Residue "v ARG 479": "NH1" <-> "NH2" Residue "v ARG 496": "NH1" <-> "NH2" Residue "v TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 513": "NH1" <-> "NH2" Residue "v GLU 521": "OE1" <-> "OE2" Residue "v PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ASP 547": "OD1" <-> "OD2" Residue "w GLU 47": "OE1" <-> "OE2" Residue "w ARG 49": "NH1" <-> "NH2" Residue "w PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 142": "OD1" <-> "OD2" Residue "w TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 181": "NH1" <-> "NH2" Residue "w ASP 210": "OD1" <-> "OD2" Residue "w ARG 217": "NH1" <-> "NH2" Residue "w ARG 220": "NH1" <-> "NH2" Residue "w TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 266": "NH1" <-> "NH2" Residue "w PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 314": "NH1" <-> "NH2" Residue "w ARG 335": "NH1" <-> "NH2" Residue "w ARG 342": "NH1" <-> "NH2" Residue "w ARG 343": "NH1" <-> "NH2" Residue "w ARG 347": "NH1" <-> "NH2" Residue "w ARG 360": "NH1" <-> "NH2" Residue "w PHE 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 403": "OD1" <-> "OD2" Residue "w GLU 409": "OE1" <-> "OE2" Residue "w PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 429": "NH1" <-> "NH2" Residue "w ARG 454": "NH1" <-> "NH2" Residue "w PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ASP 465": "OD1" <-> "OD2" Residue "w GLU 475": "OE1" <-> "OE2" Residue "w ARG 476": "NH1" <-> "NH2" Residue "w GLU 482": "OE1" <-> "OE2" Residue "w PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 496": "NH1" <-> "NH2" Residue "w TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 513": "NH1" <-> "NH2" Residue "w GLU 521": "OE1" <-> "OE2" Residue "w GLU 522": "OE1" <-> "OE2" Residue "w GLU 553": "OE1" <-> "OE2" Residue "w ARG 555": "NH1" <-> "NH2" Residue "x ARG 51": "NH1" <-> "NH2" Residue "x ASP 82": "OD1" <-> "OD2" Residue "x ASP 91": "OD1" <-> "OD2" Residue "x ASP 94": "OD1" <-> "OD2" Residue "x ASP 136": "OD1" <-> "OD2" Residue "x GLU 149": "OE1" <-> "OE2" Residue "x PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 215": "OE1" <-> "OE2" Residue "x ARG 218": "NH1" <-> "NH2" Residue "x GLU 219": "OE1" <-> "OE2" Residue "x ARG 225": "NH1" <-> "NH2" Residue "x GLU 238": "OE1" <-> "OE2" Residue "x ARG 239": "NH1" <-> "NH2" Residue "x TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 253": "OE1" <-> "OE2" Residue "x ASP 279": "OD1" <-> "OD2" Residue "x ASP 285": "OD1" <-> "OD2" Residue "x GLU 296": "OE1" <-> "OE2" Residue "x ASP 317": "OD1" <-> "OD2" Residue "x PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 359": "OD1" <-> "OD2" Residue "x TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ASP 378": "OD1" <-> "OD2" Residue "x ARG 385": "NH1" <-> "NH2" Residue "x TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 401": "NH1" <-> "NH2" Residue "x ASP 409": "OD1" <-> "OD2" Residue "x ASP 423": "OD1" <-> "OD2" Residue "x GLU 424": "OE1" <-> "OE2" Residue "x PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x GLU 494": "OE1" <-> "OE2" Residue "x GLU 497": "OE1" <-> "OE2" Residue "x ARG 509": "NH1" <-> "NH2" Residue "x GLU 541": "OE1" <-> "OE2" Residue "x ASP 542": "OD1" <-> "OD2" Residue "x GLU 547": "OE1" <-> "OE2" Residue "x GLU 552": "OE1" <-> "OE2" Residue "y ASP 36": "OD1" <-> "OD2" Residue "y TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 71": "NH1" <-> "NH2" Residue "y ARG 86": "NH1" <-> "NH2" Residue "y ARG 115": "NH1" <-> "NH2" Residue "y ARG 120": "NH1" <-> "NH2" Residue "y GLU 131": "OE1" <-> "OE2" Residue "y ASP 139": "OD1" <-> "OD2" Residue "y ARG 145": "NH1" <-> "NH2" Residue "y PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 156": "OE1" <-> "OE2" Residue "y TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 195": "OE1" <-> "OE2" Residue "y GLU 215": "OE1" <-> "OE2" Residue "y ARG 258": "NH1" <-> "NH2" Residue "y GLU 270": "OE1" <-> "OE2" Residue "y GLU 296": "OE1" <-> "OE2" Residue "y TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 366": "NH1" <-> "NH2" Residue "y TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 378": "OD1" <-> "OD2" Residue "y ARG 385": "NH1" <-> "NH2" Residue "y ASP 415": "OD1" <-> "OD2" Residue "y ASP 423": "OD1" <-> "OD2" Residue "y ASP 429": "OD1" <-> "OD2" Residue "y PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 451": "OE1" <-> "OE2" Residue "y PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 465": "OD1" <-> "OD2" Residue "y PHE 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ASP 528": "OD1" <-> "OD2" Residue "y ASP 543": "OD1" <-> "OD2" Residue "y PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y GLU 552": "OE1" <-> "OE2" Residue "z TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 51": "NH1" <-> "NH2" Residue "z ARG 71": "NH1" <-> "NH2" Residue "z ASP 82": "OD1" <-> "OD2" Residue "z ARG 86": "NH1" <-> "NH2" Residue "z ASP 94": "OD1" <-> "OD2" Residue "z ARG 98": "NH1" <-> "NH2" Residue "z ASP 104": "OD1" <-> "OD2" Residue "z ARG 120": "NH1" <-> "NH2" Residue "z ASP 130": "OD1" <-> "OD2" Residue "z PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 216": "NH1" <-> "NH2" Residue "z ARG 258": "NH1" <-> "NH2" Residue "z GLU 270": "OE1" <-> "OE2" Residue "z PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 359": "OD1" <-> "OD2" Residue "z ASP 378": "OD1" <-> "OD2" Residue "z ARG 385": "NH1" <-> "NH2" Residue "z ARG 401": "NH1" <-> "NH2" Residue "z TYR 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 423": "OD1" <-> "OD2" Residue "z ARG 435": "NH1" <-> "NH2" Residue "z ARG 437": "NH1" <-> "NH2" Residue "z PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z TYR 460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ASP 480": "OD1" <-> "OD2" Residue "z GLU 483": "OE1" <-> "OE2" Residue "z ARG 509": "NH1" <-> "NH2" Residue "z ASP 513": "OD1" <-> "OD2" Residue "z GLU 546": "OE1" <-> "OE2" Residue "z GLU 547": "OE1" <-> "OE2" Residue "z PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 107552 Number of models: 1 Model: "" Number of chains: 82 Chain: "0" Number of atoms: 607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 607 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 8, 'TRANS': 72} Chain: "1" Number of atoms: 4661 Number of conformers: 1 Conformer: "" Number of residues, atoms: 595, 4661 Classifications: {'peptide': 595} Link IDs: {'PTRANS': 31, 'TRANS': 563} Chain: "2" Number of atoms: 3163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3163 Classifications: {'peptide': 441} Link IDs: {'PTRANS': 17, 'TRANS': 423} Chain: "3" Number of atoms: 1874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1874 Classifications: {'peptide': 245} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 239} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 7 Chain: "4" Number of atoms: 2177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2177 Classifications: {'peptide': 290} Link IDs: {'PTRANS': 9, 'TRANS': 280} Chain: "5" Number of atoms: 986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 986 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "6" Number of atoms: 926 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 926 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 4, 'TRANS': 119} Chain: "7" Number of atoms: 1347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1347 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 5, 'TRANS': 170} Chain: "8" Number of atoms: 692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 692 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 7, 'TRANS': 80} Chain: "9" Number of atoms: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 776 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 5, 'TRANS': 91} Chain: "A" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "B" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "C" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain breaks: 1 Chain: "D" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "E" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "F" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "G" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "H" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "I" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "J" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "M" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1640 Classifications: {'peptide': 217} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 12, 'TRANS': 204} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "P" Number of atoms: 1532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 193, 1532 Classifications: {'peptide': 193} Link IDs: {'PTRANS': 5, 'TRANS': 187} Chain: "Q" Number of atoms: 561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 561 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 5, 'TRANS': 66} Chain: "R" Number of atoms: 1303 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1303 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 13, 'TRANS': 163} Chain: "S" Number of atoms: 2130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 277, 2130 Classifications: {'peptide': 277} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 271} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "T" Number of atoms: 3979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 523, 3979 Classifications: {'peptide': 523} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 497} Chain: "U" Number of atoms: 3980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 523, 3980 Classifications: {'peptide': 523} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 497} Chain: "V" Number of atoms: 3962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 3962 Classifications: {'peptide': 520} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 494} Chain: "X" Number of atoms: 4115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 542, 4115 Classifications: {'peptide': 542} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 517} Chain: "Y" Number of atoms: 3957 Number of conformers: 1 Conformer: "" Number of residues, atoms: 521, 3957 Classifications: {'peptide': 521} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 498} Chain: "Z" Number of atoms: 4087 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4087 Classifications: {'peptide': 538} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 513} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "U" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "1" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "6" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "M" Number of atoms: 20 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 20 Classifications: {'water': 20} Link IDs: {None: 19} Chain: "K" Number of atoms: 607 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 607 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 8, 'TRANS': 72} Chain: "L" Number of atoms: 4661 Number of conformers: 1 Conformer: "" Number of residues, atoms: 595, 4661 Classifications: {'peptide': 595} Link IDs: {'PTRANS': 31, 'TRANS': 563} Chain: "N" Number of atoms: 3163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3163 Classifications: {'peptide': 441} Link IDs: {'PTRANS': 17, 'TRANS': 423} Chain: "O" Number of atoms: 1874 Number of conformers: 1 Conformer: "" Number of residues, atoms: 245, 1874 Classifications: {'peptide': 245} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 5, 'TRANS': 239} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 7 Chain: "W" Number of atoms: 2177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 290, 2177 Classifications: {'peptide': 290} Link IDs: {'PTRANS': 9, 'TRANS': 280} Chain: "a" Number of atoms: 986 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 986 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 7, 'TRANS': 115} Chain: "b" Number of atoms: 926 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 926 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 4, 'TRANS': 119} Chain: "c" Number of atoms: 1347 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1347 Classifications: {'peptide': 176} Link IDs: {'PTRANS': 5, 'TRANS': 170} Chain: "d" Number of atoms: 692 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 692 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 7, 'TRANS': 80} Chain: "e" Number of atoms: 776 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 776 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 5, 'TRANS': 91} Chain: "f" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "g" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "h" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain breaks: 1 Chain: "i" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "j" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "k" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "l" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "m" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "n" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "o" Number of atoms: 514 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 514 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 1, 'TRANS': 72} Chain: "p" Number of atoms: 1640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1640 Classifications: {'peptide': 217} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 12, 'TRANS': 204} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "q" Number of atoms: 1532 Number of conformers: 1 Conformer: "" Number of residues, atoms: 193, 1532 Classifications: {'peptide': 193} Link IDs: {'PTRANS': 5, 'TRANS': 187} Chain: "r" Number of atoms: 561 Number of conformers: 1 Conformer: "" Number of residues, atoms: 72, 561 Classifications: {'peptide': 72} Link IDs: {'PTRANS': 5, 'TRANS': 66} Chain: "s" Number of atoms: 1303 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1303 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 13, 'TRANS': 163} Chain: "t" Number of atoms: 2130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 277, 2130 Classifications: {'peptide': 277} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 271} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "u" Number of atoms: 3979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 523, 3979 Classifications: {'peptide': 523} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 497} Chain: "v" Number of atoms: 3980 Number of conformers: 1 Conformer: "" Number of residues, atoms: 523, 3980 Classifications: {'peptide': 523} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 497} Chain: "w" Number of atoms: 3962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 520, 3962 Classifications: {'peptide': 520} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 494} Chain: "x" Number of atoms: 4115 Number of conformers: 1 Conformer: "" Number of residues, atoms: 542, 4115 Classifications: {'peptide': 542} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 517} Chain: "y" Number of atoms: 3957 Number of conformers: 1 Conformer: "" Number of residues, atoms: 521, 3957 Classifications: {'peptide': 521} Link IDs: {'PCIS': 1, 'PTRANS': 21, 'TRANS': 498} Chain: "z" Number of atoms: 4087 Number of conformers: 1 Conformer: "" Number of residues, atoms: 538, 4087 Classifications: {'peptide': 538} Link IDs: {'PCIS': 1, 'PTRANS': 23, 'TRANS': 513} Chain: "p" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "u" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "v" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "w" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'ATP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "x" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "b" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "f" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "p" Number of atoms: 20 Number of conformers: 1 Conformer: "" Number of residues, atoms: 20, 20 Classifications: {'water': 20} Link IDs: {None: 19} Time building chain proxies: 39.76, per 1000 atoms: 0.37 Number of scatterers: 107552 At special positions: 0 Unit cell: (356.967, 154.791, 263.25, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 298 16.00 P 26 15.00 Mg 10 11.99 O 20398 8.00 N 18224 7.00 C 68594 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 29.26 Conformation dependent library (CDL) restraints added in 15.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN M 600 " pdb="ZN ZN M 600 " - pdb=" NE2 HIS M 248 " pdb=" ZN p 600 " pdb="ZN ZN p 600 " - pdb=" NE2 HIS p 248 " 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26172 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 534 helices and 70 sheets defined 63.1% alpha, 8.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 37.35 Creating SS restraints... Processing helix chain '0' and resid 3 through 11 removed outlier: 3.688A pdb=" N PHE 0 7 " --> pdb=" O TYR 0 3 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LYS 0 9 " --> pdb=" O ALA 0 5 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA 0 10 " --> pdb=" O TYR 0 6 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N GLY 0 11 " --> pdb=" O PHE 0 7 " (cutoff:3.500A) Processing helix chain '0' and resid 17 through 31 removed outlier: 3.623A pdb=" N LEU 0 21 " --> pdb=" O GLY 0 17 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N CYS 0 31 " --> pdb=" O ALA 0 27 " (cutoff:3.500A) Processing helix chain '0' and resid 43 through 50 removed outlier: 3.525A pdb=" N ALA 0 49 " --> pdb=" O ALA 0 45 " (cutoff:3.500A) Processing helix chain '0' and resid 51 through 57 removed outlier: 3.793A pdb=" N GLN 0 56 " --> pdb=" O ILE 0 52 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N SER 0 57 " --> pdb=" O GLY 0 53 " (cutoff:3.500A) Processing helix chain 'K' and resid 3 through 11 removed outlier: 3.688A pdb=" N PHE K 7 " --> pdb=" O TYR K 3 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N LYS K 9 " --> pdb=" O ALA K 5 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ALA K 10 " --> pdb=" O TYR K 6 " (cutoff:3.500A) removed outlier: 5.612A pdb=" N GLY K 11 " --> pdb=" O PHE K 7 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 31 removed outlier: 3.623A pdb=" N LEU K 21 " --> pdb=" O GLY K 17 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N CYS K 31 " --> pdb=" O ALA K 27 " (cutoff:3.500A) Processing helix chain 'K' and resid 43 through 50 removed outlier: 3.525A pdb=" N ALA K 49 " --> pdb=" O ALA K 45 " (cutoff:3.500A) Processing helix chain 'K' and resid 51 through 57 removed outlier: 3.793A pdb=" N GLN K 56 " --> pdb=" O ILE K 52 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N SER K 57 " --> pdb=" O GLY K 53 " (cutoff:3.500A) Processing helix chain '1' and resid 45 through 75 removed outlier: 4.245A pdb=" N GLU 1 49 " --> pdb=" O ASN 1 45 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN 1 52 " --> pdb=" O ASN 1 48 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS 1 74 " --> pdb=" O ILE 1 70 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER 1 75 " --> pdb=" O GLY 1 71 " (cutoff:3.500A) Processing helix chain '1' and resid 83 through 89 removed outlier: 4.315A pdb=" N PHE 1 87 " --> pdb=" O ASN 1 83 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU 1 88 " --> pdb=" O PRO 1 84 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N ASP 1 89 " --> pdb=" O ARG 1 85 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 83 through 89' Processing helix chain '1' and resid 96 through 101 removed outlier: 4.162A pdb=" N GLN 1 100 " --> pdb=" O ASP 1 96 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ASN 1 101 " --> pdb=" O PHE 1 97 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 96 through 101' Processing helix chain '1' and resid 106 through 142 removed outlier: 3.873A pdb=" N THR 1 135 " --> pdb=" O ALA 1 131 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA 1 140 " --> pdb=" O GLU 1 136 " (cutoff:3.500A) Processing helix chain '1' and resid 163 through 179 removed outlier: 3.957A pdb=" N THR 1 169 " --> pdb=" O GLU 1 165 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA 1 177 " --> pdb=" O LYS 1 173 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU 1 178 " --> pdb=" O TYR 1 174 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N VAL 1 179 " --> pdb=" O ALA 1 175 " (cutoff:3.500A) Processing helix chain '1' and resid 190 through 205 removed outlier: 4.259A pdb=" N ALA 1 196 " --> pdb=" O GLY 1 192 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N PHE 1 200 " --> pdb=" O ALA 1 196 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA 1 201 " --> pdb=" O VAL 1 197 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL 1 204 " --> pdb=" O PHE 1 200 " (cutoff:3.500A) Processing helix chain '1' and resid 209 through 225 removed outlier: 3.565A pdb=" N VAL 1 213 " --> pdb=" O ASN 1 209 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER 1 214 " --> pdb=" O ALA 1 210 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU 1 215 " --> pdb=" O SER 1 211 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU 1 217 " --> pdb=" O VAL 1 213 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU 1 221 " --> pdb=" O LEU 1 217 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS 1 224 " --> pdb=" O SER 1 220 " (cutoff:3.500A) Processing helix chain '1' and resid 241 through 271 removed outlier: 3.528A pdb=" N ALA 1 246 " --> pdb=" O LYS 1 242 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS 1 247 " --> pdb=" O ALA 1 243 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ARG 1 259 " --> pdb=" O GLU 1 255 " (cutoff:3.500A) Processing helix chain '1' and resid 273 through 278 removed outlier: 4.574A pdb=" N VAL 1 277 " --> pdb=" O GLU 1 273 " (cutoff:3.500A) Proline residue: 1 278 - end of helix No H-bonds generated for 'chain '1' and resid 273 through 278' Processing helix chain '1' and resid 279 through 287 removed outlier: 5.171A pdb=" N ASP 1 283 " --> pdb=" O LEU 1 279 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ALA 1 284 " --> pdb=" O ASN 1 280 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N GLN 1 285 " --> pdb=" O GLU 1 281 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LEU 1 286 " --> pdb=" O PHE 1 282 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ALA 1 287 " --> pdb=" O ASP 1 283 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 279 through 287' Processing helix chain '1' and resid 297 through 307 removed outlier: 3.542A pdb=" N ALA 1 303 " --> pdb=" O GLU 1 299 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLN 1 306 " --> pdb=" O SER 1 302 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLY 1 307 " --> pdb=" O ALA 1 303 " (cutoff:3.500A) Processing helix chain '1' and resid 310 through 319 removed outlier: 3.910A pdb=" N SER 1 317 " --> pdb=" O GLN 1 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER 1 318 " --> pdb=" O ARG 1 314 " (cutoff:3.500A) Proline residue: 1 319 - end of helix Processing helix chain '1' and resid 330 through 336 removed outlier: 4.280A pdb=" N GLU 1 334 " --> pdb=" O LYS 1 330 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL 1 335 " --> pdb=" O ALA 1 331 " (cutoff:3.500A) Proline residue: 1 336 - end of helix No H-bonds generated for 'chain '1' and resid 330 through 336' Processing helix chain '1' and resid 338 through 353 removed outlier: 4.806A pdb=" N ASP 1 353 " --> pdb=" O ALA 1 349 " (cutoff:3.500A) Processing helix chain '1' and resid 354 through 362 Processing helix chain '1' and resid 375 through 388 removed outlier: 3.568A pdb=" N ARG 1 381 " --> pdb=" O SER 1 377 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL 1 382 " --> pdb=" O GLU 1 378 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N HIS 1 386 " --> pdb=" O VAL 1 382 " (cutoff:3.500A) Processing helix chain '1' and resid 392 through 417 removed outlier: 3.653A pdb=" N LYS 1 396 " --> pdb=" O ARG 1 392 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU 1 401 " --> pdb=" O GLU 1 397 " (cutoff:3.500A) Processing helix chain '1' and resid 425 through 432 removed outlier: 3.941A pdb=" N PHE 1 429 " --> pdb=" O ASP 1 425 " (cutoff:3.500A) Processing helix chain '1' and resid 435 through 461 removed outlier: 3.598A pdb=" N LYS 1 445 " --> pdb=" O PHE 1 441 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN 1 446 " --> pdb=" O ASP 1 442 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ALA 1 448 " --> pdb=" O LEU 1 444 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N ALA 1 449 " --> pdb=" O LYS 1 445 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA 1 460 " --> pdb=" O LYS 1 456 " (cutoff:3.500A) Processing helix chain '1' and resid 463 through 480 removed outlier: 3.711A pdb=" N TYR 1 468 " --> pdb=" O PRO 1 464 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR 1 471 " --> pdb=" O ALA 1 467 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLN 1 474 " --> pdb=" O VAL 1 470 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP 1 479 " --> pdb=" O GLU 1 475 " (cutoff:3.500A) Proline residue: 1 480 - end of helix Processing helix chain '1' and resid 485 through 490 Processing helix chain '1' and resid 493 through 536 removed outlier: 4.213A pdb=" N GLU 1 501 " --> pdb=" O LEU 1 497 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N SER 1 503 " --> pdb=" O GLU 1 499 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASP 1 508 " --> pdb=" O ASP 1 504 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU 1 512 " --> pdb=" O ASP 1 508 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU 1 516 " --> pdb=" O LEU 1 512 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU 1 517 " --> pdb=" O GLU 1 513 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N GLU 1 518 " --> pdb=" O LYS 1 514 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N GLU 1 519 " --> pdb=" O ALA 1 515 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N LEU 1 520 " --> pdb=" O GLU 1 516 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N TRP 1 521 " --> pdb=" O GLU 1 517 " (cutoff:3.500A) Processing helix chain '1' and resid 541 through 550 removed outlier: 3.505A pdb=" N VAL 1 545 " --> pdb=" O PRO 1 541 " (cutoff:3.500A) Proline residue: 1 550 - end of helix Processing helix chain '1' and resid 551 through 563 removed outlier: 3.591A pdb=" N GLU 1 559 " --> pdb=" O LYS 1 555 " (cutoff:3.500A) Processing helix chain '1' and resid 566 through 575 Processing helix chain '1' and resid 576 through 594 removed outlier: 5.455A pdb=" N HIS 1 590 " --> pdb=" O GLU 1 586 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N HIS 1 591 " --> pdb=" O ASN 1 587 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N PHE 1 592 " --> pdb=" O LEU 1 588 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU 1 593 " --> pdb=" O SER 1 589 " (cutoff:3.500A) Proline residue: 1 594 - end of helix Processing helix chain '1' and resid 595 through 607 removed outlier: 3.577A pdb=" N ARG 1 600 " --> pdb=" O ILE 1 596 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS 1 605 " --> pdb=" O ASP 1 601 " (cutoff:3.500A) Processing helix chain 'L' and resid 45 through 75 removed outlier: 4.245A pdb=" N GLU L 49 " --> pdb=" O ASN L 45 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASN L 52 " --> pdb=" O ASN L 48 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LYS L 74 " --> pdb=" O ILE L 70 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER L 75 " --> pdb=" O GLY L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 89 removed outlier: 4.315A pdb=" N PHE L 87 " --> pdb=" O ASN L 83 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N GLU L 88 " --> pdb=" O PRO L 84 " (cutoff:3.500A) removed outlier: 5.761A pdb=" N ASP L 89 " --> pdb=" O ARG L 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 83 through 89' Processing helix chain 'L' and resid 96 through 101 removed outlier: 4.162A pdb=" N GLN L 100 " --> pdb=" O ASP L 96 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ASN L 101 " --> pdb=" O PHE L 97 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 96 through 101' Processing helix chain 'L' and resid 106 through 142 removed outlier: 3.873A pdb=" N THR L 135 " --> pdb=" O ALA L 131 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA L 140 " --> pdb=" O GLU L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 179 removed outlier: 3.957A pdb=" N THR L 169 " --> pdb=" O GLU L 165 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA L 177 " --> pdb=" O LYS L 173 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU L 178 " --> pdb=" O TYR L 174 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N VAL L 179 " --> pdb=" O ALA L 175 " (cutoff:3.500A) Processing helix chain 'L' and resid 190 through 205 removed outlier: 4.259A pdb=" N ALA L 196 " --> pdb=" O GLY L 192 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N PHE L 200 " --> pdb=" O ALA L 196 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ALA L 201 " --> pdb=" O VAL L 197 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N VAL L 204 " --> pdb=" O PHE L 200 " (cutoff:3.500A) Processing helix chain 'L' and resid 209 through 225 removed outlier: 3.565A pdb=" N VAL L 213 " --> pdb=" O ASN L 209 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N SER L 214 " --> pdb=" O ALA L 210 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLU L 215 " --> pdb=" O SER L 211 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N LEU L 217 " --> pdb=" O VAL L 213 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N LEU L 221 " --> pdb=" O LEU L 217 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LYS L 224 " --> pdb=" O SER L 220 " (cutoff:3.500A) Processing helix chain 'L' and resid 241 through 271 removed outlier: 3.528A pdb=" N ALA L 246 " --> pdb=" O LYS L 242 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS L 247 " --> pdb=" O ALA L 243 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ARG L 259 " --> pdb=" O GLU L 255 " (cutoff:3.500A) Processing helix chain 'L' and resid 273 through 278 removed outlier: 4.574A pdb=" N VAL L 277 " --> pdb=" O GLU L 273 " (cutoff:3.500A) Proline residue: L 278 - end of helix No H-bonds generated for 'chain 'L' and resid 273 through 278' Processing helix chain 'L' and resid 279 through 287 removed outlier: 5.171A pdb=" N ASP L 283 " --> pdb=" O LEU L 279 " (cutoff:3.500A) removed outlier: 4.883A pdb=" N ALA L 284 " --> pdb=" O ASN L 280 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N GLN L 285 " --> pdb=" O GLU L 281 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LEU L 286 " --> pdb=" O PHE L 282 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N ALA L 287 " --> pdb=" O ASP L 283 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 279 through 287' Processing helix chain 'L' and resid 297 through 307 removed outlier: 3.542A pdb=" N ALA L 303 " --> pdb=" O GLU L 299 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N GLN L 306 " --> pdb=" O SER L 302 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N GLY L 307 " --> pdb=" O ALA L 303 " (cutoff:3.500A) Processing helix chain 'L' and resid 310 through 319 removed outlier: 3.910A pdb=" N SER L 317 " --> pdb=" O GLN L 313 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N SER L 318 " --> pdb=" O ARG L 314 " (cutoff:3.500A) Proline residue: L 319 - end of helix Processing helix chain 'L' and resid 330 through 336 removed outlier: 4.280A pdb=" N GLU L 334 " --> pdb=" O LYS L 330 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N VAL L 335 " --> pdb=" O ALA L 331 " (cutoff:3.500A) Proline residue: L 336 - end of helix No H-bonds generated for 'chain 'L' and resid 330 through 336' Processing helix chain 'L' and resid 338 through 353 removed outlier: 4.806A pdb=" N ASP L 353 " --> pdb=" O ALA L 349 " (cutoff:3.500A) Processing helix chain 'L' and resid 354 through 362 Processing helix chain 'L' and resid 375 through 388 removed outlier: 3.568A pdb=" N ARG L 381 " --> pdb=" O SER L 377 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL L 382 " --> pdb=" O GLU L 378 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N HIS L 386 " --> pdb=" O VAL L 382 " (cutoff:3.500A) Processing helix chain 'L' and resid 392 through 417 removed outlier: 3.653A pdb=" N LYS L 396 " --> pdb=" O ARG L 392 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU L 401 " --> pdb=" O GLU L 397 " (cutoff:3.500A) Processing helix chain 'L' and resid 425 through 432 removed outlier: 3.941A pdb=" N PHE L 429 " --> pdb=" O ASP L 425 " (cutoff:3.500A) Processing helix chain 'L' and resid 435 through 461 removed outlier: 3.598A pdb=" N LYS L 445 " --> pdb=" O PHE L 441 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN L 446 " --> pdb=" O ASP L 442 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N ALA L 448 " --> pdb=" O LEU L 444 " (cutoff:3.500A) removed outlier: 6.255A pdb=" N ALA L 449 " --> pdb=" O LYS L 445 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ALA L 460 " --> pdb=" O LYS L 456 " (cutoff:3.500A) Processing helix chain 'L' and resid 463 through 480 removed outlier: 3.711A pdb=" N TYR L 468 " --> pdb=" O PRO L 464 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N THR L 471 " --> pdb=" O ALA L 467 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLN L 474 " --> pdb=" O VAL L 470 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N ASP L 479 " --> pdb=" O GLU L 475 " (cutoff:3.500A) Proline residue: L 480 - end of helix Processing helix chain 'L' and resid 485 through 490 Processing helix chain 'L' and resid 493 through 536 removed outlier: 4.213A pdb=" N GLU L 501 " --> pdb=" O LEU L 497 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N SER L 503 " --> pdb=" O GLU L 499 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ASP L 508 " --> pdb=" O ASP L 504 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LEU L 512 " --> pdb=" O ASP L 508 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU L 516 " --> pdb=" O LEU L 512 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU L 517 " --> pdb=" O GLU L 513 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N GLU L 518 " --> pdb=" O LYS L 514 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N GLU L 519 " --> pdb=" O ALA L 515 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N LEU L 520 " --> pdb=" O GLU L 516 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N TRP L 521 " --> pdb=" O GLU L 517 " (cutoff:3.500A) Processing helix chain 'L' and resid 541 through 550 removed outlier: 3.505A pdb=" N VAL L 545 " --> pdb=" O PRO L 541 " (cutoff:3.500A) Proline residue: L 550 - end of helix Processing helix chain 'L' and resid 551 through 563 removed outlier: 3.591A pdb=" N GLU L 559 " --> pdb=" O LYS L 555 " (cutoff:3.500A) Processing helix chain 'L' and resid 566 through 575 Processing helix chain 'L' and resid 576 through 594 removed outlier: 5.455A pdb=" N HIS L 590 " --> pdb=" O GLU L 586 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N HIS L 591 " --> pdb=" O ASN L 587 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N PHE L 592 " --> pdb=" O LEU L 588 " (cutoff:3.500A) removed outlier: 4.137A pdb=" N LEU L 593 " --> pdb=" O SER L 589 " (cutoff:3.500A) Proline residue: L 594 - end of helix Processing helix chain 'L' and resid 595 through 607 removed outlier: 3.577A pdb=" N ARG L 600 " --> pdb=" O ILE L 596 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LYS L 605 " --> pdb=" O ASP L 601 " (cutoff:3.500A) Processing helix chain '2' and resid 7 through 21 removed outlier: 3.569A pdb=" N ILE 2 11 " --> pdb=" O ASP 2 7 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS 2 13 " --> pdb=" O PRO 2 9 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU 2 14 " --> pdb=" O ALA 2 10 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU 2 18 " --> pdb=" O GLU 2 14 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG 2 21 " --> pdb=" O SER 2 17 " (cutoff:3.500A) Processing helix chain '2' and resid 25 through 40 Processing helix chain '2' and resid 44 through 58 removed outlier: 3.705A pdb=" N TRP 2 48 " --> pdb=" O ASN 2 44 " (cutoff:3.500A) Processing helix chain '2' and resid 62 through 77 removed outlier: 3.514A pdb=" N THR 2 67 " --> pdb=" O ALA 2 63 " (cutoff:3.500A) Processing helix chain '2' and resid 80 through 95 removed outlier: 3.704A pdb=" N ALA 2 88 " --> pdb=" O VAL 2 84 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLY 2 89 " --> pdb=" O ALA 2 85 " (cutoff:3.500A) Proline residue: 2 90 - end of helix removed outlier: 3.552A pdb=" N SER 2 93 " --> pdb=" O GLY 2 89 " (cutoff:3.500A) Processing helix chain '2' and resid 99 through 114 removed outlier: 3.714A pdb=" N SER 2 104 " --> pdb=" O PRO 2 100 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ILE 2 105 " --> pdb=" O VAL 2 101 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY 2 114 " --> pdb=" O LEU 2 110 " (cutoff:3.500A) Processing helix chain '2' and resid 117 through 132 removed outlier: 3.653A pdb=" N VAL 2 128 " --> pdb=" O ALA 2 124 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ILE 2 132 " --> pdb=" O VAL 2 128 " (cutoff:3.500A) Processing helix chain '2' and resid 136 through 151 removed outlier: 3.781A pdb=" N GLY 2 151 " --> pdb=" O VAL 2 147 " (cutoff:3.500A) Processing helix chain '2' and resid 154 through 168 removed outlier: 3.524A pdb=" N ALA 2 158 " --> pdb=" O ASP 2 154 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL 2 164 " --> pdb=" O ALA 2 160 " (cutoff:3.500A) Processing helix chain '2' and resid 171 through 186 Processing helix chain '2' and resid 189 through 200 removed outlier: 3.577A pdb=" N ASP 2 194 " --> pdb=" O LYS 2 190 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ALA 2 195 " --> pdb=" O ALA 2 191 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS 2 198 " --> pdb=" O ASP 2 194 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N SER 2 199 " --> pdb=" O ALA 2 195 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N PHE 2 200 " --> pdb=" O LEU 2 196 " (cutoff:3.500A) Processing helix chain '2' and resid 206 through 221 removed outlier: 4.038A pdb=" N ALA 2 210 " --> pdb=" O SER 2 206 " (cutoff:3.500A) Processing helix chain '2' and resid 225 through 236 removed outlier: 5.886A pdb=" N VAL 2 229 " --> pdb=" O GLU 2 225 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASP 2 230 " --> pdb=" O LYS 2 226 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA 2 234 " --> pdb=" O ASP 2 230 " (cutoff:3.500A) Processing helix chain '2' and resid 240 through 255 removed outlier: 3.541A pdb=" N VAL 2 245 " --> pdb=" O PRO 2 241 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU 2 246 " --> pdb=" O ALA 2 242 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY 2 250 " --> pdb=" O GLU 2 246 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER 2 254 " --> pdb=" O GLY 2 250 " (cutoff:3.500A) Processing helix chain '2' and resid 258 through 276 removed outlier: 3.702A pdb=" N VAL 2 268 " --> pdb=" O ALA 2 264 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL 2 269 " --> pdb=" O LEU 2 265 " (cutoff:3.500A) Proline residue: 2 271 - end of helix Processing helix chain '2' and resid 281 through 296 removed outlier: 3.548A pdb=" N THR 2 293 " --> pdb=" O HIS 2 289 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER 2 295 " --> pdb=" O ALA 2 291 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLY 2 296 " --> pdb=" O SER 2 292 " (cutoff:3.500A) Processing helix chain '2' and resid 300 through 322 removed outlier: 3.996A pdb=" N SER 2 305 " --> pdb=" O ALA 2 301 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE 2 306 " --> pdb=" O ALA 2 302 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS 2 309 " --> pdb=" O SER 2 305 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY 2 312 " --> pdb=" O ALA 2 308 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA 2 318 " --> pdb=" O ALA 2 314 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG 2 322 " --> pdb=" O ALA 2 318 " (cutoff:3.500A) Processing helix chain '2' and resid 323 through 342 removed outlier: 5.602A pdb=" N SER 2 327 " --> pdb=" O SER 2 323 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA 2 328 " --> pdb=" O SER 2 324 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU 2 329 " --> pdb=" O ALA 2 325 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA 2 335 " --> pdb=" O ALA 2 331 " (cutoff:3.500A) Processing helix chain '2' and resid 345 through 357 removed outlier: 3.501A pdb=" N SER 2 351 " --> pdb=" O PRO 2 347 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA 2 354 " --> pdb=" O ALA 2 350 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N SER 2 355 " --> pdb=" O SER 2 351 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N VAL 2 357 " --> pdb=" O VAL 2 353 " (cutoff:3.500A) Processing helix chain '2' and resid 383 through 388 removed outlier: 5.479A pdb=" N LEU 2 387 " --> pdb=" O PRO 2 383 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N THR 2 388 " --> pdb=" O SER 2 384 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 383 through 388' Processing helix chain '2' and resid 396 through 410 removed outlier: 4.160A pdb=" N ALA 2 400 " --> pdb=" O LEU 2 396 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN 2 409 " --> pdb=" O VAL 2 405 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLY 2 410 " --> pdb=" O ARG 2 406 " (cutoff:3.500A) Processing helix chain '2' and resid 417 through 424 removed outlier: 4.270A pdb=" N ALA 2 423 " --> pdb=" O ASN 2 419 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LEU 2 424 " --> pdb=" O GLU 2 420 " (cutoff:3.500A) Processing helix chain '2' and resid 426 through 442 removed outlier: 3.773A pdb=" N VAL 2 441 " --> pdb=" O ALA 2 437 " (cutoff:3.500A) Processing helix chain 'N' and resid 7 through 21 removed outlier: 3.569A pdb=" N ILE N 11 " --> pdb=" O ASP N 7 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LYS N 13 " --> pdb=" O PRO N 9 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU N 14 " --> pdb=" O ALA N 10 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU N 18 " --> pdb=" O GLU N 14 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N ARG N 21 " --> pdb=" O SER N 17 " (cutoff:3.500A) Processing helix chain 'N' and resid 25 through 40 Processing helix chain 'N' and resid 44 through 58 removed outlier: 3.705A pdb=" N TRP N 48 " --> pdb=" O ASN N 44 " (cutoff:3.500A) Processing helix chain 'N' and resid 62 through 77 removed outlier: 3.514A pdb=" N THR N 67 " --> pdb=" O ALA N 63 " (cutoff:3.500A) Processing helix chain 'N' and resid 80 through 95 removed outlier: 3.704A pdb=" N ALA N 88 " --> pdb=" O VAL N 84 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N GLY N 89 " --> pdb=" O ALA N 85 " (cutoff:3.500A) Proline residue: N 90 - end of helix removed outlier: 3.552A pdb=" N SER N 93 " --> pdb=" O GLY N 89 " (cutoff:3.500A) Processing helix chain 'N' and resid 99 through 114 removed outlier: 3.714A pdb=" N SER N 104 " --> pdb=" O PRO N 100 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ILE N 105 " --> pdb=" O VAL N 101 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLY N 114 " --> pdb=" O LEU N 110 " (cutoff:3.500A) Processing helix chain 'N' and resid 117 through 132 removed outlier: 3.653A pdb=" N VAL N 128 " --> pdb=" O ALA N 124 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N ILE N 132 " --> pdb=" O VAL N 128 " (cutoff:3.500A) Processing helix chain 'N' and resid 136 through 151 removed outlier: 3.781A pdb=" N GLY N 151 " --> pdb=" O VAL N 147 " (cutoff:3.500A) Processing helix chain 'N' and resid 154 through 168 removed outlier: 3.524A pdb=" N ALA N 158 " --> pdb=" O ASP N 154 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL N 164 " --> pdb=" O ALA N 160 " (cutoff:3.500A) Processing helix chain 'N' and resid 171 through 186 Processing helix chain 'N' and resid 189 through 200 removed outlier: 3.577A pdb=" N ASP N 194 " --> pdb=" O LYS N 190 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ALA N 195 " --> pdb=" O ALA N 191 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N LYS N 198 " --> pdb=" O ASP N 194 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N SER N 199 " --> pdb=" O ALA N 195 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N PHE N 200 " --> pdb=" O LEU N 196 " (cutoff:3.500A) Processing helix chain 'N' and resid 206 through 221 removed outlier: 4.038A pdb=" N ALA N 210 " --> pdb=" O SER N 206 " (cutoff:3.500A) Processing helix chain 'N' and resid 225 through 236 removed outlier: 5.886A pdb=" N VAL N 229 " --> pdb=" O GLU N 225 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ASP N 230 " --> pdb=" O LYS N 226 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N ALA N 234 " --> pdb=" O ASP N 230 " (cutoff:3.500A) Processing helix chain 'N' and resid 240 through 255 removed outlier: 3.541A pdb=" N VAL N 245 " --> pdb=" O PRO N 241 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLU N 246 " --> pdb=" O ALA N 242 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLY N 250 " --> pdb=" O GLU N 246 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N SER N 254 " --> pdb=" O GLY N 250 " (cutoff:3.500A) Processing helix chain 'N' and resid 258 through 276 removed outlier: 3.702A pdb=" N VAL N 268 " --> pdb=" O ALA N 264 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N VAL N 269 " --> pdb=" O LEU N 265 " (cutoff:3.500A) Proline residue: N 271 - end of helix Processing helix chain 'N' and resid 281 through 296 removed outlier: 3.548A pdb=" N THR N 293 " --> pdb=" O HIS N 289 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N SER N 295 " --> pdb=" O ALA N 291 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N GLY N 296 " --> pdb=" O SER N 292 " (cutoff:3.500A) Processing helix chain 'N' and resid 300 through 322 removed outlier: 3.996A pdb=" N SER N 305 " --> pdb=" O ALA N 301 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N PHE N 306 " --> pdb=" O ALA N 302 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LYS N 309 " --> pdb=" O SER N 305 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY N 312 " --> pdb=" O ALA N 308 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ALA N 318 " --> pdb=" O ALA N 314 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG N 322 " --> pdb=" O ALA N 318 " (cutoff:3.500A) Processing helix chain 'N' and resid 323 through 342 removed outlier: 5.602A pdb=" N SER N 327 " --> pdb=" O SER N 323 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ALA N 328 " --> pdb=" O SER N 324 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU N 329 " --> pdb=" O ALA N 325 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA N 335 " --> pdb=" O ALA N 331 " (cutoff:3.500A) Processing helix chain 'N' and resid 345 through 357 removed outlier: 3.501A pdb=" N SER N 351 " --> pdb=" O PRO N 347 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA N 354 " --> pdb=" O ALA N 350 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N SER N 355 " --> pdb=" O SER N 351 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N VAL N 357 " --> pdb=" O VAL N 353 " (cutoff:3.500A) Processing helix chain 'N' and resid 383 through 388 removed outlier: 5.479A pdb=" N LEU N 387 " --> pdb=" O PRO N 383 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N THR N 388 " --> pdb=" O SER N 384 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 383 through 388' Processing helix chain 'N' and resid 396 through 410 removed outlier: 4.160A pdb=" N ALA N 400 " --> pdb=" O LEU N 396 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLN N 409 " --> pdb=" O VAL N 405 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N GLY N 410 " --> pdb=" O ARG N 406 " (cutoff:3.500A) Processing helix chain 'N' and resid 417 through 424 removed outlier: 4.270A pdb=" N ALA N 423 " --> pdb=" O ASN N 419 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N LEU N 424 " --> pdb=" O GLU N 420 " (cutoff:3.500A) Processing helix chain 'N' and resid 426 through 442 removed outlier: 3.773A pdb=" N VAL N 441 " --> pdb=" O ALA N 437 " (cutoff:3.500A) Processing helix chain '3' and resid 77 through 89 removed outlier: 3.706A pdb=" N LYS 3 88 " --> pdb=" O THR 3 84 " (cutoff:3.500A) Processing helix chain '3' and resid 91 through 101 removed outlier: 3.620A pdb=" N ASN 3 97 " --> pdb=" O GLU 3 93 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA 3 99 " --> pdb=" O LEU 3 95 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLU 3 100 " --> pdb=" O VAL 3 96 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ILE 3 101 " --> pdb=" O ASN 3 97 " (cutoff:3.500A) Processing helix chain '3' and resid 102 through 114 removed outlier: 3.701A pdb=" N TRP 3 106 " --> pdb=" O ASP 3 102 " (cutoff:3.500A) Processing helix chain '3' and resid 117 through 133 removed outlier: 4.314A pdb=" N LYS 3 123 " --> pdb=" O ASP 3 119 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS 3 129 " --> pdb=" O ALA 3 125 " (cutoff:3.500A) Proline residue: 3 130 - end of helix removed outlier: 5.240A pdb=" N ALA 3 133 " --> pdb=" O LYS 3 129 " (cutoff:3.500A) Processing helix chain '3' and resid 136 through 151 removed outlier: 3.539A pdb=" N ASN 3 151 " --> pdb=" O PHE 3 147 " (cutoff:3.500A) Processing helix chain '3' and resid 154 through 169 removed outlier: 4.071A pdb=" N GLY 3 160 " --> pdb=" O ASP 3 156 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA 3 167 " --> pdb=" O ALA 3 163 " (cutoff:3.500A) Processing helix chain '3' and resid 173 through 188 removed outlier: 4.002A pdb=" N GLN 3 179 " --> pdb=" O GLU 3 175 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA 3 182 " --> pdb=" O LEU 3 178 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ASN 3 188 " --> pdb=" O PHE 3 184 " (cutoff:3.500A) Processing helix chain '3' and resid 191 through 204 removed outlier: 3.565A pdb=" N SER 3 201 " --> pdb=" O ASP 3 197 " (cutoff:3.500A) Processing helix chain '3' and resid 209 through 215 removed outlier: 3.546A pdb=" N ARG 3 213 " --> pdb=" O LEU 3 209 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA 3 214 " --> pdb=" O ALA 3 210 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLY 3 215 " --> pdb=" O PRO 3 211 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 209 through 215' Processing helix chain '3' and resid 216 through 230 removed outlier: 3.716A pdb=" N THR 3 221 " --> pdb=" O ASP 3 217 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN 3 229 " --> pdb=" O TYR 3 225 " (cutoff:3.500A) Processing helix chain '3' and resid 233 through 245 removed outlier: 3.533A pdb=" N ALA 3 238 " --> pdb=" O ALA 3 234 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARG 3 242 " --> pdb=" O ALA 3 238 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLY 3 243 " --> pdb=" O THR 3 239 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N PHE 3 244 " --> pdb=" O VAL 3 240 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N SER 3 245 " --> pdb=" O ALA 3 241 " (cutoff:3.500A) Processing helix chain '3' and resid 246 through 253 removed outlier: 4.355A pdb=" N LEU 3 252 " --> pdb=" O SER 3 248 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N SER 3 253 " --> pdb=" O LEU 3 249 " (cutoff:3.500A) Processing helix chain '3' and resid 254 through 272 removed outlier: 3.733A pdb=" N SER 3 263 " --> pdb=" O ASP 3 259 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA 3 267 " --> pdb=" O SER 3 263 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR 3 270 " --> pdb=" O LYS 3 266 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE 3 271 " --> pdb=" O ALA 3 267 " (cutoff:3.500A) Processing helix chain '3' and resid 277 through 289 removed outlier: 4.392A pdb=" N VAL 3 281 " --> pdb=" O SER 3 277 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY 3 283 " --> pdb=" O GLU 3 279 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA 3 285 " --> pdb=" O VAL 3 281 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N SER 3 288 " --> pdb=" O ALA 3 284 " (cutoff:3.500A) Proline residue: 3 289 - end of helix Processing helix chain '3' and resid 293 through 312 removed outlier: 3.729A pdb=" N ASN 3 309 " --> pdb=" O VAL 3 305 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ALA 3 310 " --> pdb=" O ALA 3 306 " (cutoff:3.500A) Processing helix chain 'O' and resid 77 through 89 removed outlier: 3.706A pdb=" N LYS O 88 " --> pdb=" O THR O 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 91 through 101 removed outlier: 3.620A pdb=" N ASN O 97 " --> pdb=" O GLU O 93 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA O 99 " --> pdb=" O LEU O 95 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N GLU O 100 " --> pdb=" O VAL O 96 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N ILE O 101 " --> pdb=" O ASN O 97 " (cutoff:3.500A) Processing helix chain 'O' and resid 102 through 114 removed outlier: 3.701A pdb=" N TRP O 106 " --> pdb=" O ASP O 102 " (cutoff:3.500A) Processing helix chain 'O' and resid 117 through 133 removed outlier: 4.314A pdb=" N LYS O 123 " --> pdb=" O ASP O 119 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N LYS O 129 " --> pdb=" O ALA O 125 " (cutoff:3.500A) Proline residue: O 130 - end of helix removed outlier: 5.240A pdb=" N ALA O 133 " --> pdb=" O LYS O 129 " (cutoff:3.500A) Processing helix chain 'O' and resid 136 through 151 removed outlier: 3.539A pdb=" N ASN O 151 " --> pdb=" O PHE O 147 " (cutoff:3.500A) Processing helix chain 'O' and resid 154 through 169 removed outlier: 4.071A pdb=" N GLY O 160 " --> pdb=" O ASP O 156 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA O 167 " --> pdb=" O ALA O 163 " (cutoff:3.500A) Processing helix chain 'O' and resid 173 through 188 removed outlier: 4.002A pdb=" N GLN O 179 " --> pdb=" O GLU O 175 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA O 182 " --> pdb=" O LEU O 178 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N ASN O 188 " --> pdb=" O PHE O 184 " (cutoff:3.500A) Processing helix chain 'O' and resid 191 through 204 removed outlier: 3.565A pdb=" N SER O 201 " --> pdb=" O ASP O 197 " (cutoff:3.500A) Processing helix chain 'O' and resid 209 through 215 removed outlier: 3.546A pdb=" N ARG O 213 " --> pdb=" O LEU O 209 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA O 214 " --> pdb=" O ALA O 210 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLY O 215 " --> pdb=" O PRO O 211 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 209 through 215' Processing helix chain 'O' and resid 216 through 230 removed outlier: 3.716A pdb=" N THR O 221 " --> pdb=" O ASP O 217 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN O 229 " --> pdb=" O TYR O 225 " (cutoff:3.500A) Processing helix chain 'O' and resid 233 through 245 removed outlier: 3.533A pdb=" N ALA O 238 " --> pdb=" O ALA O 234 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ARG O 242 " --> pdb=" O ALA O 238 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLY O 243 " --> pdb=" O THR O 239 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N PHE O 244 " --> pdb=" O VAL O 240 " (cutoff:3.500A) removed outlier: 5.831A pdb=" N SER O 245 " --> pdb=" O ALA O 241 " (cutoff:3.500A) Processing helix chain 'O' and resid 246 through 253 removed outlier: 4.355A pdb=" N LEU O 252 " --> pdb=" O SER O 248 " (cutoff:3.500A) removed outlier: 5.453A pdb=" N SER O 253 " --> pdb=" O LEU O 249 " (cutoff:3.500A) Processing helix chain 'O' and resid 254 through 272 removed outlier: 3.733A pdb=" N SER O 263 " --> pdb=" O ASP O 259 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ALA O 267 " --> pdb=" O SER O 263 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N THR O 270 " --> pdb=" O LYS O 266 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N PHE O 271 " --> pdb=" O ALA O 267 " (cutoff:3.500A) Processing helix chain 'O' and resid 277 through 289 removed outlier: 4.392A pdb=" N VAL O 281 " --> pdb=" O SER O 277 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N GLY O 283 " --> pdb=" O GLU O 279 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N ALA O 285 " --> pdb=" O VAL O 281 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N SER O 288 " --> pdb=" O ALA O 284 " (cutoff:3.500A) Proline residue: O 289 - end of helix Processing helix chain 'O' and resid 293 through 312 removed outlier: 3.729A pdb=" N ASN O 309 " --> pdb=" O VAL O 305 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ALA O 310 " --> pdb=" O ALA O 306 " (cutoff:3.500A) Processing helix chain '4' and resid 7 through 18 removed outlier: 6.275A pdb=" N VAL 4 11 " --> pdb=" O SER 4 7 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU 4 12 " --> pdb=" O LYS 4 8 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR 4 13 " --> pdb=" O LYS 4 9 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU 4 15 " --> pdb=" O VAL 4 11 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N SER 4 16 " --> pdb=" O LEU 4 12 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N SER 4 17 " --> pdb=" O TYR 4 13 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N LYS 4 18 " --> pdb=" O PHE 4 14 " (cutoff:3.500A) Processing helix chain '4' and resid 19 through 36 removed outlier: 3.509A pdb=" N ALA 4 35 " --> pdb=" O LYS 4 31 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLY 4 36 " --> pdb=" O SER 4 32 " (cutoff:3.500A) Processing helix chain '4' and resid 47 through 71 removed outlier: 4.154A pdb=" N GLN 4 61 " --> pdb=" O TYR 4 57 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL 4 62 " --> pdb=" O LEU 4 58 " (cutoff:3.500A) Proline residue: 4 65 - end of helix removed outlier: 3.829A pdb=" N HIS 4 68 " --> pdb=" O GLU 4 64 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN 4 69 " --> pdb=" O PRO 4 65 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE 4 70 " --> pdb=" O GLY 4 66 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA 4 71 " --> pdb=" O VAL 4 67 " (cutoff:3.500A) Processing helix chain '4' and resid 78 through 97 removed outlier: 4.531A pdb=" N VAL 4 82 " --> pdb=" O GLY 4 78 " (cutoff:3.500A) Processing helix chain '4' and resid 100 through 114 removed outlier: 3.536A pdb=" N LYS 4 107 " --> pdb=" O ILE 4 103 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA 4 114 " --> pdb=" O GLY 4 110 " (cutoff:3.500A) Processing helix chain '4' and resid 118 through 127 removed outlier: 3.653A pdb=" N ASN 4 124 " --> pdb=" O LYS 4 120 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LYS 4 127 " --> pdb=" O LEU 4 123 " (cutoff:3.500A) Processing helix chain '4' and resid 131 through 150 removed outlier: 3.641A pdb=" N ALA 4 137 " --> pdb=" O ASP 4 133 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N VAL 4 141 " --> pdb=" O ALA 4 137 " (cutoff:3.500A) Processing helix chain '4' and resid 159 through 177 removed outlier: 4.122A pdb=" N PHE 4 165 " --> pdb=" O GLY 4 161 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS 4 168 " --> pdb=" O LYS 4 164 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA 4 171 " --> pdb=" O ALA 4 167 " (cutoff:3.500A) Processing helix chain '4' and resid 179 through 189 removed outlier: 3.812A pdb=" N GLY 4 189 " --> pdb=" O ALA 4 185 " (cutoff:3.500A) Processing helix chain '4' and resid 194 through 237 removed outlier: 3.614A pdb=" N LYS 4 198 " --> pdb=" O ASP 4 194 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL 4 199 " --> pdb=" O ALA 4 195 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU 4 202 " --> pdb=" O LYS 4 198 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR 4 205 " --> pdb=" O LYS 4 201 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TRP 4 206 " --> pdb=" O GLU 4 202 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ALA 4 213 " --> pdb=" O SER 4 209 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA 4 224 " --> pdb=" O LYS 4 220 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA 4 235 " --> pdb=" O ASP 4 231 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LYS 4 236 " --> pdb=" O ARG 4 232 " (cutoff:3.500A) Proline residue: 4 237 - end of helix Processing helix chain '4' and resid 238 through 260 removed outlier: 3.602A pdb=" N LYS 4 243 " --> pdb=" O ALA 4 239 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA 4 256 " --> pdb=" O LEU 4 252 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA 4 259 " --> pdb=" O ARG 4 255 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N LYS 4 260 " --> pdb=" O ALA 4 256 " (cutoff:3.500A) Processing helix chain '4' and resid 262 through 286 removed outlier: 3.803A pdb=" N ALA 4 285 " --> pdb=" O SER 4 281 " (cutoff:3.500A) Proline residue: 4 286 - end of helix Processing helix chain 'W' and resid 7 through 18 removed outlier: 6.275A pdb=" N VAL W 11 " --> pdb=" O SER W 7 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N LEU W 12 " --> pdb=" O LYS W 8 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR W 13 " --> pdb=" O LYS W 9 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N LEU W 15 " --> pdb=" O VAL W 11 " (cutoff:3.500A) removed outlier: 5.215A pdb=" N SER W 16 " --> pdb=" O LEU W 12 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N SER W 17 " --> pdb=" O TYR W 13 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N LYS W 18 " --> pdb=" O PHE W 14 " (cutoff:3.500A) Processing helix chain 'W' and resid 19 through 36 removed outlier: 3.509A pdb=" N ALA W 35 " --> pdb=" O LYS W 31 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N GLY W 36 " --> pdb=" O SER W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 47 through 71 removed outlier: 4.154A pdb=" N GLN W 61 " --> pdb=" O TYR W 57 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N VAL W 62 " --> pdb=" O LEU W 58 " (cutoff:3.500A) Proline residue: W 65 - end of helix removed outlier: 3.829A pdb=" N HIS W 68 " --> pdb=" O GLU W 64 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN W 69 " --> pdb=" O PRO W 65 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE W 70 " --> pdb=" O GLY W 66 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA W 71 " --> pdb=" O VAL W 67 " (cutoff:3.500A) Processing helix chain 'W' and resid 78 through 97 removed outlier: 4.531A pdb=" N VAL W 82 " --> pdb=" O GLY W 78 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 114 removed outlier: 3.536A pdb=" N LYS W 107 " --> pdb=" O ILE W 103 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA W 114 " --> pdb=" O GLY W 110 " (cutoff:3.500A) Processing helix chain 'W' and resid 118 through 127 removed outlier: 3.653A pdb=" N ASN W 124 " --> pdb=" O LYS W 120 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N LYS W 127 " --> pdb=" O LEU W 123 " (cutoff:3.500A) Processing helix chain 'W' and resid 131 through 150 removed outlier: 3.641A pdb=" N ALA W 137 " --> pdb=" O ASP W 133 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N VAL W 141 " --> pdb=" O ALA W 137 " (cutoff:3.500A) Processing helix chain 'W' and resid 159 through 177 removed outlier: 4.122A pdb=" N PHE W 165 " --> pdb=" O GLY W 161 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LYS W 168 " --> pdb=" O LYS W 164 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA W 171 " --> pdb=" O ALA W 167 " (cutoff:3.500A) Processing helix chain 'W' and resid 179 through 189 removed outlier: 3.812A pdb=" N GLY W 189 " --> pdb=" O ALA W 185 " (cutoff:3.500A) Processing helix chain 'W' and resid 194 through 237 removed outlier: 3.614A pdb=" N LYS W 198 " --> pdb=" O ASP W 194 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL W 199 " --> pdb=" O ALA W 195 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N GLU W 202 " --> pdb=" O LYS W 198 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N THR W 205 " --> pdb=" O LYS W 201 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TRP W 206 " --> pdb=" O GLU W 202 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ALA W 213 " --> pdb=" O SER W 209 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ALA W 224 " --> pdb=" O LYS W 220 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA W 235 " --> pdb=" O ASP W 231 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N LYS W 236 " --> pdb=" O ARG W 232 " (cutoff:3.500A) Proline residue: W 237 - end of helix Processing helix chain 'W' and resid 238 through 260 removed outlier: 3.602A pdb=" N LYS W 243 " --> pdb=" O ALA W 239 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA W 256 " --> pdb=" O LEU W 252 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ALA W 259 " --> pdb=" O ARG W 255 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N LYS W 260 " --> pdb=" O ALA W 256 " (cutoff:3.500A) Processing helix chain 'W' and resid 262 through 286 removed outlier: 3.803A pdb=" N ALA W 285 " --> pdb=" O SER W 281 " (cutoff:3.500A) Proline residue: W 286 - end of helix Processing helix chain '5' and resid 7 through 47 removed outlier: 4.958A pdb=" N LEU 5 31 " --> pdb=" O ASP 5 27 " (cutoff:3.500A) Proline residue: 5 32 - end of helix removed outlier: 3.542A pdb=" N GLU 5 37 " --> pdb=" O THR 5 33 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N HIS 5 41 " --> pdb=" O GLU 5 37 " (cutoff:3.500A) Processing helix chain '5' and resid 48 through 59 Processing helix chain '5' and resid 63 through 69 removed outlier: 4.203A pdb=" N SER 5 67 " --> pdb=" O ASP 5 63 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU 5 68 " --> pdb=" O ARG 5 64 " (cutoff:3.500A) Proline residue: 5 69 - end of helix No H-bonds generated for 'chain '5' and resid 63 through 69' Processing helix chain '5' and resid 72 through 82 removed outlier: 3.513A pdb=" N ASN 5 79 " --> pdb=" O GLN 5 75 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N PHE 5 81 " --> pdb=" O LEU 5 77 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N HIS 5 82 " --> pdb=" O GLU 5 78 " (cutoff:3.500A) Processing helix chain '5' and resid 87 through 106 removed outlier: 4.614A pdb=" N HIS 5 91 " --> pdb=" O ALA 5 87 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LEU 5 92 " --> pdb=" O PRO 5 88 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS 5 94 " --> pdb=" O GLU 5 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N SER 5 97 " --> pdb=" O GLU 5 93 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA 5 98 " --> pdb=" O LYS 5 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LYS 5 101 " --> pdb=" O SER 5 97 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL 5 102 " --> pdb=" O ALA 5 98 " (cutoff:3.500A) Processing helix chain '5' and resid 114 through 119 Processing helix chain 'a' and resid 7 through 47 removed outlier: 4.958A pdb=" N LEU a 31 " --> pdb=" O ASP a 27 " (cutoff:3.500A) Proline residue: a 32 - end of helix removed outlier: 3.542A pdb=" N GLU a 37 " --> pdb=" O THR a 33 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N HIS a 41 " --> pdb=" O GLU a 37 " (cutoff:3.500A) Processing helix chain 'a' and resid 48 through 59 Processing helix chain 'a' and resid 63 through 69 removed outlier: 4.203A pdb=" N SER a 67 " --> pdb=" O ASP a 63 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LEU a 68 " --> pdb=" O ARG a 64 " (cutoff:3.500A) Proline residue: a 69 - end of helix No H-bonds generated for 'chain 'a' and resid 63 through 69' Processing helix chain 'a' and resid 72 through 82 removed outlier: 3.513A pdb=" N ASN a 79 " --> pdb=" O GLN a 75 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N PHE a 81 " --> pdb=" O LEU a 77 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N HIS a 82 " --> pdb=" O GLU a 78 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 106 removed outlier: 4.614A pdb=" N HIS a 91 " --> pdb=" O ALA a 87 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LEU a 92 " --> pdb=" O PRO a 88 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LYS a 94 " --> pdb=" O GLU a 90 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N SER a 97 " --> pdb=" O GLU a 93 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ALA a 98 " --> pdb=" O LYS a 94 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LYS a 101 " --> pdb=" O SER a 97 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL a 102 " --> pdb=" O ALA a 98 " (cutoff:3.500A) Processing helix chain 'a' and resid 114 through 119 Processing helix chain '6' and resid 30 through 43 removed outlier: 4.076A pdb=" N THR 6 42 " --> pdb=" O SER 6 38 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N SER 6 43 " --> pdb=" O VAL 6 39 " (cutoff:3.500A) Processing helix chain '6' and resid 46 through 59 removed outlier: 5.438A pdb=" N LYS 6 52 " --> pdb=" O LEU 6 48 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N THR 6 53 " --> pdb=" O SER 6 49 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA 6 58 " --> pdb=" O ILE 6 54 " (cutoff:3.500A) Processing helix chain '6' and resid 72 through 96 removed outlier: 3.838A pdb=" N ILE 6 77 " --> pdb=" O THR 6 73 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR 6 88 " --> pdb=" O SER 6 84 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS 6 95 " --> pdb=" O ASP 6 91 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ALA 6 96 " --> pdb=" O GLY 6 92 " (cutoff:3.500A) Processing helix chain '6' and resid 98 through 120 removed outlier: 3.525A pdb=" N ASN 6 106 " --> pdb=" O ASP 6 102 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL 6 107 " --> pdb=" O LEU 6 103 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TRP 6 112 " --> pdb=" O LEU 6 108 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU 6 113 " --> pdb=" O GLN 6 109 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER 6 117 " --> pdb=" O LEU 6 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER 6 118 " --> pdb=" O ILE 6 114 " (cutoff:3.500A) Processing helix chain '6' and resid 121 through 134 removed outlier: 3.626A pdb=" N GLY 6 131 " --> pdb=" O PHE 6 127 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET 6 132 " --> pdb=" O ALA 6 128 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA 6 133 " --> pdb=" O PHE 6 129 " (cutoff:3.500A) Proline residue: 6 134 - end of helix Processing helix chain '6' and resid 144 through 149 removed outlier: 6.055A pdb=" N SER 6 148 " --> pdb=" O LYS 6 144 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE 6 149 " --> pdb=" O THR 6 145 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 144 through 149' Processing helix chain 'b' and resid 30 through 43 removed outlier: 4.076A pdb=" N THR b 42 " --> pdb=" O SER b 38 " (cutoff:3.500A) removed outlier: 5.784A pdb=" N SER b 43 " --> pdb=" O VAL b 39 " (cutoff:3.500A) Processing helix chain 'b' and resid 46 through 59 removed outlier: 5.438A pdb=" N LYS b 52 " --> pdb=" O LEU b 48 " (cutoff:3.500A) removed outlier: 4.939A pdb=" N THR b 53 " --> pdb=" O SER b 49 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA b 58 " --> pdb=" O ILE b 54 " (cutoff:3.500A) Processing helix chain 'b' and resid 72 through 96 removed outlier: 3.838A pdb=" N ILE b 77 " --> pdb=" O THR b 73 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR b 88 " --> pdb=" O SER b 84 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LYS b 95 " --> pdb=" O ASP b 91 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N ALA b 96 " --> pdb=" O GLY b 92 " (cutoff:3.500A) Processing helix chain 'b' and resid 98 through 120 removed outlier: 3.525A pdb=" N ASN b 106 " --> pdb=" O ASP b 102 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N VAL b 107 " --> pdb=" O LEU b 103 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N TRP b 112 " --> pdb=" O LEU b 108 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N LEU b 113 " --> pdb=" O GLN b 109 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER b 117 " --> pdb=" O LEU b 113 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N SER b 118 " --> pdb=" O ILE b 114 " (cutoff:3.500A) Processing helix chain 'b' and resid 121 through 134 removed outlier: 3.626A pdb=" N GLY b 131 " --> pdb=" O PHE b 127 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N MET b 132 " --> pdb=" O ALA b 128 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA b 133 " --> pdb=" O PHE b 129 " (cutoff:3.500A) Proline residue: b 134 - end of helix Processing helix chain 'b' and resid 144 through 149 removed outlier: 6.055A pdb=" N SER b 148 " --> pdb=" O LYS b 144 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE b 149 " --> pdb=" O THR b 145 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 144 through 149' Processing helix chain '7' and resid 62 through 72 removed outlier: 3.941A pdb=" N ARG 7 67 " --> pdb=" O ALA 7 63 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LYS 7 68 " --> pdb=" O ALA 7 64 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU 7 69 " --> pdb=" O ALA 7 65 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER 7 70 " --> pdb=" O LEU 7 66 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY 7 71 " --> pdb=" O ARG 7 67 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N SER 7 72 " --> pdb=" O LYS 7 68 " (cutoff:3.500A) Processing helix chain '7' and resid 83 through 106 removed outlier: 3.712A pdb=" N GLU 7 99 " --> pdb=" O SER 7 95 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU 7 103 " --> pdb=" O GLU 7 99 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLN 7 106 " --> pdb=" O GLN 7 102 " (cutoff:3.500A) Processing helix chain '7' and resid 109 through 115 removed outlier: 4.725A pdb=" N MET 7 113 " --> pdb=" O ASP 7 109 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N TYR 7 114 " --> pdb=" O PHE 7 110 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N GLY 7 115 " --> pdb=" O THR 7 111 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 109 through 115' Processing helix chain '7' and resid 116 through 122 removed outlier: 3.517A pdb=" N TYR 7 120 " --> pdb=" O LYS 7 116 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ARG 7 121 " --> pdb=" O ASP 7 117 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA 7 122 " --> pdb=" O PHE 7 118 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 116 through 122' Processing helix chain '7' and resid 123 through 147 removed outlier: 3.574A pdb=" N LYS 7 128 " --> pdb=" O PRO 7 124 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR 7 137 " --> pdb=" O ALA 7 133 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR 7 138 " --> pdb=" O ALA 7 134 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N THR 7 143 " --> pdb=" O LYS 7 139 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU 7 146 " --> pdb=" O GLU 7 142 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N PHE 7 147 " --> pdb=" O THR 7 143 " (cutoff:3.500A) Processing helix chain '7' and resid 148 through 166 removed outlier: 5.030A pdb=" N ALA 7 152 " --> pdb=" O ASP 7 148 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER 7 155 " --> pdb=" O SER 7 151 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLN 7 156 " --> pdb=" O ALA 7 152 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL 7 157 " --> pdb=" O LEU 7 153 " (cutoff:3.500A) Proline residue: 7 159 - end of helix Processing helix chain '7' and resid 174 through 188 removed outlier: 3.633A pdb=" N ASN 7 184 " --> pdb=" O GLY 7 180 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N SER 7 188 " --> pdb=" O ASN 7 184 " (cutoff:3.500A) Processing helix chain 'c' and resid 62 through 72 removed outlier: 3.941A pdb=" N ARG c 67 " --> pdb=" O ALA c 63 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N LYS c 68 " --> pdb=" O ALA c 64 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU c 69 " --> pdb=" O ALA c 65 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N SER c 70 " --> pdb=" O LEU c 66 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N GLY c 71 " --> pdb=" O ARG c 67 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N SER c 72 " --> pdb=" O LYS c 68 " (cutoff:3.500A) Processing helix chain 'c' and resid 83 through 106 removed outlier: 3.712A pdb=" N GLU c 99 " --> pdb=" O SER c 95 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU c 103 " --> pdb=" O GLU c 99 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLN c 106 " --> pdb=" O GLN c 102 " (cutoff:3.500A) Processing helix chain 'c' and resid 109 through 115 removed outlier: 4.725A pdb=" N MET c 113 " --> pdb=" O ASP c 109 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N TYR c 114 " --> pdb=" O PHE c 110 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N GLY c 115 " --> pdb=" O THR c 111 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 109 through 115' Processing helix chain 'c' and resid 116 through 122 removed outlier: 3.517A pdb=" N TYR c 120 " --> pdb=" O LYS c 116 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ARG c 121 " --> pdb=" O ASP c 117 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA c 122 " --> pdb=" O PHE c 118 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 116 through 122' Processing helix chain 'c' and resid 123 through 147 removed outlier: 3.574A pdb=" N LYS c 128 " --> pdb=" O PRO c 124 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR c 137 " --> pdb=" O ALA c 133 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N TYR c 138 " --> pdb=" O ALA c 134 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N THR c 143 " --> pdb=" O LYS c 139 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N GLU c 146 " --> pdb=" O GLU c 142 " (cutoff:3.500A) removed outlier: 5.644A pdb=" N PHE c 147 " --> pdb=" O THR c 143 " (cutoff:3.500A) Processing helix chain 'c' and resid 148 through 166 removed outlier: 5.030A pdb=" N ALA c 152 " --> pdb=" O ASP c 148 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N SER c 155 " --> pdb=" O SER c 151 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLN c 156 " --> pdb=" O ALA c 152 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N VAL c 157 " --> pdb=" O LEU c 153 " (cutoff:3.500A) Proline residue: c 159 - end of helix Processing helix chain 'c' and resid 174 through 188 removed outlier: 3.633A pdb=" N ASN c 184 " --> pdb=" O GLY c 180 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N SER c 188 " --> pdb=" O ASN c 184 " (cutoff:3.500A) Processing helix chain '8' and resid 4 through 9 removed outlier: 6.401A pdb=" N LEU 8 8 " --> pdb=" O GLY 8 4 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS 8 9 " --> pdb=" O GLU 8 5 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 4 through 9' Processing helix chain '8' and resid 26 through 31 removed outlier: 3.520A pdb=" N SER 8 31 " --> pdb=" O PRO 8 27 " (cutoff:3.500A) Processing helix chain '8' and resid 32 through 38 Processing helix chain '8' and resid 44 through 80 removed outlier: 3.825A pdb=" N ALA 8 76 " --> pdb=" O ALA 8 72 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ALA 8 79 " --> pdb=" O GLU 8 75 " (cutoff:3.500A) Processing helix chain 'd' and resid 4 through 9 removed outlier: 6.401A pdb=" N LEU d 8 " --> pdb=" O GLY d 4 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LYS d 9 " --> pdb=" O GLU d 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 4 through 9' Processing helix chain 'd' and resid 26 through 31 removed outlier: 3.520A pdb=" N SER d 31 " --> pdb=" O PRO d 27 " (cutoff:3.500A) Processing helix chain 'd' and resid 32 through 38 Processing helix chain 'd' and resid 44 through 80 removed outlier: 3.825A pdb=" N ALA d 76 " --> pdb=" O ALA d 72 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ALA d 79 " --> pdb=" O GLU d 75 " (cutoff:3.500A) Processing helix chain '9' and resid 3 through 17 removed outlier: 4.962A pdb=" N LEU 9 7 " --> pdb=" O VAL 9 3 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N GLY 9 8 " --> pdb=" O THR 9 4 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS 9 9 " --> pdb=" O SER 9 5 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP 9 17 " --> pdb=" O LYS 9 13 " (cutoff:3.500A) Processing helix chain '9' and resid 19 through 24 removed outlier: 3.592A pdb=" N PHE 9 24 " --> pdb=" O ALA 9 20 " (cutoff:3.500A) Processing helix chain '9' and resid 26 through 31 removed outlier: 5.353A pdb=" N SER 9 31 " --> pdb=" O ASN 9 27 " (cutoff:3.500A) Processing helix chain '9' and resid 32 through 57 removed outlier: 4.280A pdb=" N TYR 9 36 " --> pdb=" O SER 9 32 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA 9 38 " --> pdb=" O GLY 9 34 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU 9 39 " --> pdb=" O GLN 9 35 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N VAL 9 42 " --> pdb=" O ALA 9 38 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN 9 56 " --> pdb=" O LEU 9 52 " (cutoff:3.500A) Processing helix chain '9' and resid 82 through 97 removed outlier: 3.638A pdb=" N GLU 9 88 " --> pdb=" O ALA 9 84 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS 9 95 " --> pdb=" O LYS 9 91 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER 9 96 " --> pdb=" O GLU 9 92 " (cutoff:3.500A) Processing helix chain 'e' and resid 3 through 17 removed outlier: 4.962A pdb=" N LEU e 7 " --> pdb=" O VAL e 3 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N GLY e 8 " --> pdb=" O THR e 4 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N LYS e 9 " --> pdb=" O SER e 5 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N ASP e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) Processing helix chain 'e' and resid 19 through 24 removed outlier: 3.592A pdb=" N PHE e 24 " --> pdb=" O ALA e 20 " (cutoff:3.500A) Processing helix chain 'e' and resid 26 through 31 removed outlier: 5.353A pdb=" N SER e 31 " --> pdb=" O ASN e 27 " (cutoff:3.500A) Processing helix chain 'e' and resid 32 through 57 removed outlier: 4.280A pdb=" N TYR e 36 " --> pdb=" O SER e 32 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ALA e 38 " --> pdb=" O GLY e 34 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU e 39 " --> pdb=" O GLN e 35 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N VAL e 42 " --> pdb=" O ALA e 38 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASN e 56 " --> pdb=" O LEU e 52 " (cutoff:3.500A) Processing helix chain 'e' and resid 82 through 97 removed outlier: 3.638A pdb=" N GLU e 88 " --> pdb=" O ALA e 84 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N LYS e 95 " --> pdb=" O LYS e 91 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER e 96 " --> pdb=" O GLU e 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 54 through 93 removed outlier: 3.907A pdb=" N MET A 61 " --> pdb=" O ALA A 57 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY A 65 " --> pdb=" O MET A 61 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE A 69 " --> pdb=" O GLY A 65 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ALA A 70 " --> pdb=" O CYS A 66 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N LEU A 71 " --> pdb=" O ALA A 67 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ALA A 72 " --> pdb=" O THR A 68 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY A 73 " --> pdb=" O ILE A 69 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL A 74 " --> pdb=" O ALA A 70 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLY A 79 " --> pdb=" O GLY A 75 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE A 86 " --> pdb=" O PHE A 82 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN A 92 " --> pdb=" O GLY A 88 " (cutoff:3.500A) Proline residue: A 93 - end of helix Processing helix chain 'A' and resid 94 through 126 removed outlier: 6.134A pdb=" N GLN A 98 " --> pdb=" O ASN A 94 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N VAL A 100 " --> pdb=" O ALA A 96 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY A 101 " --> pdb=" O LYS A 97 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU A 105 " --> pdb=" O GLY A 101 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ILE A 113 " --> pdb=" O LEU A 109 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA A 114 " --> pdb=" O THR A 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 54 through 93 removed outlier: 3.921A pdb=" N MET B 61 " --> pdb=" O ALA B 57 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE B 69 " --> pdb=" O GLY B 65 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ALA B 70 " --> pdb=" O CYS B 66 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N LEU B 71 " --> pdb=" O ALA B 67 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ALA B 72 " --> pdb=" O THR B 68 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY B 73 " --> pdb=" O ILE B 69 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL B 74 " --> pdb=" O ALA B 70 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N SER B 84 " --> pdb=" O VAL B 80 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ILE B 86 " --> pdb=" O PHE B 82 " (cutoff:3.500A) Proline residue: B 93 - end of helix Processing helix chain 'B' and resid 94 through 126 removed outlier: 6.067A pdb=" N GLN B 98 " --> pdb=" O ASN B 94 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL B 100 " --> pdb=" O ALA B 96 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLY B 101 " --> pdb=" O LYS B 97 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE B 113 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU B 118 " --> pdb=" O ALA B 114 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL B 120 " --> pdb=" O PHE B 116 " (cutoff:3.500A) Processing helix chain 'C' and resid 54 through 93 removed outlier: 3.628A pdb=" N MET C 61 " --> pdb=" O ALA C 57 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL C 62 " --> pdb=" O ALA C 58 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N THR C 68 " --> pdb=" O ALA C 64 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE C 69 " --> pdb=" O GLY C 65 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ALA C 70 " --> pdb=" O CYS C 66 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N LEU C 71 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ALA C 72 " --> pdb=" O THR C 68 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY C 73 " --> pdb=" O ILE C 69 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL C 74 " --> pdb=" O ALA C 70 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY C 79 " --> pdb=" O GLY C 75 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE C 86 " --> pdb=" O PHE C 82 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG C 91 " --> pdb=" O ASN C 87 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN C 92 " --> pdb=" O GLY C 88 " (cutoff:3.500A) Proline residue: C 93 - end of helix Processing helix chain 'C' and resid 94 through 126 removed outlier: 5.886A pdb=" N GLN C 98 " --> pdb=" O ASN C 94 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL C 100 " --> pdb=" O ALA C 96 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY C 101 " --> pdb=" O LYS C 97 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU C 105 " --> pdb=" O GLY C 101 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER C 112 " --> pdb=" O ALA C 108 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ILE C 113 " --> pdb=" O LEU C 109 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA C 114 " --> pdb=" O THR C 110 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU C 119 " --> pdb=" O LEU C 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 54 through 93 removed outlier: 4.021A pdb=" N MET D 61 " --> pdb=" O ALA D 57 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE D 69 " --> pdb=" O GLY D 65 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N ALA D 70 " --> pdb=" O CYS D 66 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LEU D 71 " --> pdb=" O ALA D 67 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ALA D 72 " --> pdb=" O THR D 68 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLY D 73 " --> pdb=" O ILE D 69 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL D 74 " --> pdb=" O ALA D 70 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLY D 79 " --> pdb=" O GLY D 75 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL D 80 " --> pdb=" O ALA D 76 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE D 86 " --> pdb=" O PHE D 82 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG D 91 " --> pdb=" O ASN D 87 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN D 92 " --> pdb=" O GLY D 88 " (cutoff:3.500A) Proline residue: D 93 - end of helix Processing helix chain 'D' and resid 94 through 126 removed outlier: 5.596A pdb=" N GLN D 98 " --> pdb=" O ASN D 94 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL D 100 " --> pdb=" O ALA D 96 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLY D 101 " --> pdb=" O LYS D 97 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU D 105 " --> pdb=" O GLY D 101 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE D 113 " --> pdb=" O LEU D 109 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL D 120 " --> pdb=" O PHE D 116 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N PHE D 126 " --> pdb=" O PHE D 122 " (cutoff:3.500A) Processing helix chain 'E' and resid 54 through 93 removed outlier: 3.994A pdb=" N MET E 61 " --> pdb=" O ALA E 57 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL E 62 " --> pdb=" O ALA E 58 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N CYS E 66 " --> pdb=" O VAL E 62 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR E 68 " --> pdb=" O ALA E 64 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE E 69 " --> pdb=" O GLY E 65 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA E 70 " --> pdb=" O CYS E 66 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N LEU E 71 " --> pdb=" O ALA E 67 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ALA E 72 " --> pdb=" O THR E 68 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLY E 73 " --> pdb=" O ILE E 69 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N VAL E 74 " --> pdb=" O ALA E 70 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL E 80 " --> pdb=" O ALA E 76 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE E 86 " --> pdb=" O PHE E 82 " (cutoff:3.500A) Proline residue: E 93 - end of helix Processing helix chain 'E' and resid 94 through 126 removed outlier: 6.046A pdb=" N GLN E 98 " --> pdb=" O ASN E 94 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL E 100 " --> pdb=" O ALA E 96 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LEU E 105 " --> pdb=" O GLY E 101 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER E 112 " --> pdb=" O ALA E 108 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE E 113 " --> pdb=" O LEU E 109 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA E 114 " --> pdb=" O THR E 110 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU E 125 " --> pdb=" O VAL E 121 " (cutoff:3.500A) Processing helix chain 'F' and resid 54 through 93 removed outlier: 3.986A pdb=" N MET F 61 " --> pdb=" O ALA F 57 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE F 69 " --> pdb=" O GLY F 65 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N ALA F 70 " --> pdb=" O CYS F 66 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N LEU F 71 " --> pdb=" O ALA F 67 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N ALA F 72 " --> pdb=" O THR F 68 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N GLY F 73 " --> pdb=" O ILE F 69 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY F 79 " --> pdb=" O GLY F 75 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE F 86 " --> pdb=" O PHE F 82 " (cutoff:3.500A) Proline residue: F 93 - end of helix Processing helix chain 'F' and resid 94 through 126 removed outlier: 6.165A pdb=" N GLN F 98 " --> pdb=" O ASN F 94 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL F 100 " --> pdb=" O ALA F 96 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY F 101 " --> pdb=" O LYS F 97 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU F 105 " --> pdb=" O GLY F 101 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE F 113 " --> pdb=" O LEU F 109 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE F 122 " --> pdb=" O LEU F 118 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILE F 124 " --> pdb=" O VAL F 120 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU F 125 " --> pdb=" O VAL F 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 54 through 93 removed outlier: 3.958A pdb=" N MET G 61 " --> pdb=" O ALA G 57 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE G 69 " --> pdb=" O GLY G 65 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ALA G 70 " --> pdb=" O CYS G 66 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N LEU G 71 " --> pdb=" O ALA G 67 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ALA G 72 " --> pdb=" O THR G 68 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N GLY G 73 " --> pdb=" O ILE G 69 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL G 74 " --> pdb=" O ALA G 70 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLY G 79 " --> pdb=" O GLY G 75 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL G 80 " --> pdb=" O ALA G 76 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE G 86 " --> pdb=" O PHE G 82 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN G 92 " --> pdb=" O GLY G 88 " (cutoff:3.500A) Proline residue: G 93 - end of helix Processing helix chain 'G' and resid 94 through 126 removed outlier: 5.844A pdb=" N GLN G 98 " --> pdb=" O ASN G 94 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N VAL G 100 " --> pdb=" O ALA G 96 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU G 105 " --> pdb=" O GLY G 101 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ILE G 113 " --> pdb=" O LEU G 109 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA G 114 " --> pdb=" O THR G 110 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE G 116 " --> pdb=" O SER G 112 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE G 122 " --> pdb=" O LEU G 118 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU G 125 " --> pdb=" O VAL G 121 " (cutoff:3.500A) Processing helix chain 'H' and resid 54 through 93 removed outlier: 3.786A pdb=" N MET H 61 " --> pdb=" O ALA H 57 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N THR H 68 " --> pdb=" O ALA H 64 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ILE H 69 " --> pdb=" O GLY H 65 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA H 70 " --> pdb=" O CYS H 66 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N LEU H 71 " --> pdb=" O ALA H 67 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ALA H 72 " --> pdb=" O THR H 68 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLY H 73 " --> pdb=" O ILE H 69 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL H 74 " --> pdb=" O ALA H 70 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU H 85 " --> pdb=" O MET H 81 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE H 86 " --> pdb=" O PHE H 82 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN H 92 " --> pdb=" O GLY H 88 " (cutoff:3.500A) Proline residue: H 93 - end of helix Processing helix chain 'H' and resid 94 through 126 removed outlier: 5.738A pdb=" N GLN H 98 " --> pdb=" O ASN H 94 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N VAL H 100 " --> pdb=" O ALA H 96 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLY H 101 " --> pdb=" O LYS H 97 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ILE H 113 " --> pdb=" O LEU H 109 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL H 120 " --> pdb=" O PHE H 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 93 removed outlier: 4.072A pdb=" N MET I 61 " --> pdb=" O ALA I 57 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR I 68 " --> pdb=" O ALA I 64 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N ILE I 69 " --> pdb=" O GLY I 65 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N ALA I 70 " --> pdb=" O CYS I 66 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N LEU I 71 " --> pdb=" O ALA I 67 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N ALA I 72 " --> pdb=" O THR I 68 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLY I 73 " --> pdb=" O ILE I 69 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL I 74 " --> pdb=" O ALA I 70 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE I 86 " --> pdb=" O PHE I 82 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN I 92 " --> pdb=" O GLY I 88 " (cutoff:3.500A) Proline residue: I 93 - end of helix Processing helix chain 'I' and resid 94 through 126 removed outlier: 5.628A pdb=" N GLN I 98 " --> pdb=" O ASN I 94 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N VAL I 100 " --> pdb=" O ALA I 96 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLY I 101 " --> pdb=" O LYS I 97 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N SER I 112 " --> pdb=" O ALA I 108 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ILE I 113 " --> pdb=" O LEU I 109 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA I 114 " --> pdb=" O THR I 110 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N VAL I 120 " --> pdb=" O PHE I 116 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU I 125 " --> pdb=" O VAL I 121 " (cutoff:3.500A) Processing helix chain 'J' and resid 54 through 93 removed outlier: 3.817A pdb=" N MET J 61 " --> pdb=" O ALA J 57 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL J 62 " --> pdb=" O ALA J 58 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR J 68 " --> pdb=" O ALA J 64 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE J 69 " --> pdb=" O GLY J 65 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N ALA J 70 " --> pdb=" O CYS J 66 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N LEU J 71 " --> pdb=" O ALA J 67 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ALA J 72 " --> pdb=" O THR J 68 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLY J 73 " --> pdb=" O ILE J 69 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY J 79 " --> pdb=" O GLY J 75 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE J 86 " --> pdb=" O PHE J 82 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN J 92 " --> pdb=" O GLY J 88 " (cutoff:3.500A) Proline residue: J 93 - end of helix Processing helix chain 'J' and resid 94 through 126 removed outlier: 6.082A pdb=" N GLN J 98 " --> pdb=" O ASN J 94 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL J 100 " --> pdb=" O ALA J 96 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY J 101 " --> pdb=" O LYS J 97 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER J 112 " --> pdb=" O ALA J 108 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE J 113 " --> pdb=" O LEU J 109 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE J 126 " --> pdb=" O PHE J 122 " (cutoff:3.500A) Processing helix chain 'f' and resid 54 through 93 removed outlier: 3.907A pdb=" N MET f 61 " --> pdb=" O ALA f 57 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY f 65 " --> pdb=" O MET f 61 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ILE f 69 " --> pdb=" O GLY f 65 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ALA f 70 " --> pdb=" O CYS f 66 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N LEU f 71 " --> pdb=" O ALA f 67 " (cutoff:3.500A) removed outlier: 4.873A pdb=" N ALA f 72 " --> pdb=" O THR f 68 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY f 73 " --> pdb=" O ILE f 69 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N VAL f 74 " --> pdb=" O ALA f 70 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N GLY f 79 " --> pdb=" O GLY f 75 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N ILE f 86 " --> pdb=" O PHE f 82 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN f 92 " --> pdb=" O GLY f 88 " (cutoff:3.500A) Proline residue: f 93 - end of helix Processing helix chain 'f' and resid 94 through 126 removed outlier: 6.134A pdb=" N GLN f 98 " --> pdb=" O ASN f 94 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N VAL f 100 " --> pdb=" O ALA f 96 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLY f 101 " --> pdb=" O LYS f 97 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU f 105 " --> pdb=" O GLY f 101 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ILE f 113 " --> pdb=" O LEU f 109 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ALA f 114 " --> pdb=" O THR f 110 " (cutoff:3.500A) Processing helix chain 'g' and resid 54 through 93 removed outlier: 3.921A pdb=" N MET g 61 " --> pdb=" O ALA g 57 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE g 69 " --> pdb=" O GLY g 65 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N ALA g 70 " --> pdb=" O CYS g 66 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N LEU g 71 " --> pdb=" O ALA g 67 " (cutoff:3.500A) removed outlier: 4.833A pdb=" N ALA g 72 " --> pdb=" O THR g 68 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N GLY g 73 " --> pdb=" O ILE g 69 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL g 74 " --> pdb=" O ALA g 70 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N SER g 84 " --> pdb=" O VAL g 80 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ILE g 86 " --> pdb=" O PHE g 82 " (cutoff:3.500A) Proline residue: g 93 - end of helix Processing helix chain 'g' and resid 94 through 126 removed outlier: 6.067A pdb=" N GLN g 98 " --> pdb=" O ASN g 94 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL g 100 " --> pdb=" O ALA g 96 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLY g 101 " --> pdb=" O LYS g 97 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ILE g 113 " --> pdb=" O LEU g 109 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU g 118 " --> pdb=" O ALA g 114 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL g 120 " --> pdb=" O PHE g 116 " (cutoff:3.500A) Processing helix chain 'h' and resid 54 through 93 removed outlier: 3.628A pdb=" N MET h 61 " --> pdb=" O ALA h 57 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N VAL h 62 " --> pdb=" O ALA h 58 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N THR h 68 " --> pdb=" O ALA h 64 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N ILE h 69 " --> pdb=" O GLY h 65 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ALA h 70 " --> pdb=" O CYS h 66 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N LEU h 71 " --> pdb=" O ALA h 67 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N ALA h 72 " --> pdb=" O THR h 68 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N GLY h 73 " --> pdb=" O ILE h 69 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N VAL h 74 " --> pdb=" O ALA h 70 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY h 79 " --> pdb=" O GLY h 75 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE h 86 " --> pdb=" O PHE h 82 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N ARG h 91 " --> pdb=" O ASN h 87 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N ASN h 92 " --> pdb=" O GLY h 88 " (cutoff:3.500A) Proline residue: h 93 - end of helix Processing helix chain 'h' and resid 94 through 126 removed outlier: 5.886A pdb=" N GLN h 98 " --> pdb=" O ASN h 94 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL h 100 " --> pdb=" O ALA h 96 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY h 101 " --> pdb=" O LYS h 97 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU h 105 " --> pdb=" O GLY h 101 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER h 112 " --> pdb=" O ALA h 108 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ILE h 113 " --> pdb=" O LEU h 109 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N ALA h 114 " --> pdb=" O THR h 110 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU h 119 " --> pdb=" O LEU h 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 54 through 93 removed outlier: 4.021A pdb=" N MET i 61 " --> pdb=" O ALA i 57 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ILE i 69 " --> pdb=" O GLY i 65 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N ALA i 70 " --> pdb=" O CYS i 66 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N LEU i 71 " --> pdb=" O ALA i 67 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ALA i 72 " --> pdb=" O THR i 68 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLY i 73 " --> pdb=" O ILE i 69 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N VAL i 74 " --> pdb=" O ALA i 70 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLY i 79 " --> pdb=" O GLY i 75 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL i 80 " --> pdb=" O ALA i 76 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N ILE i 86 " --> pdb=" O PHE i 82 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG i 91 " --> pdb=" O ASN i 87 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN i 92 " --> pdb=" O GLY i 88 " (cutoff:3.500A) Proline residue: i 93 - end of helix Processing helix chain 'i' and resid 94 through 126 removed outlier: 5.596A pdb=" N GLN i 98 " --> pdb=" O ASN i 94 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL i 100 " --> pdb=" O ALA i 96 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N GLY i 101 " --> pdb=" O LYS i 97 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N LEU i 105 " --> pdb=" O GLY i 101 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ILE i 113 " --> pdb=" O LEU i 109 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N VAL i 120 " --> pdb=" O PHE i 116 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N PHE i 126 " --> pdb=" O PHE i 122 " (cutoff:3.500A) Processing helix chain 'j' and resid 54 through 93 removed outlier: 3.994A pdb=" N MET j 61 " --> pdb=" O ALA j 57 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL j 62 " --> pdb=" O ALA j 58 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N CYS j 66 " --> pdb=" O VAL j 62 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N THR j 68 " --> pdb=" O ALA j 64 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ILE j 69 " --> pdb=" O GLY j 65 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA j 70 " --> pdb=" O CYS j 66 " (cutoff:3.500A) removed outlier: 5.164A pdb=" N LEU j 71 " --> pdb=" O ALA j 67 " (cutoff:3.500A) removed outlier: 4.441A pdb=" N ALA j 72 " --> pdb=" O THR j 68 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N GLY j 73 " --> pdb=" O ILE j 69 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N VAL j 74 " --> pdb=" O ALA j 70 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N VAL j 80 " --> pdb=" O ALA j 76 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N ILE j 86 " --> pdb=" O PHE j 82 " (cutoff:3.500A) Proline residue: j 93 - end of helix Processing helix chain 'j' and resid 94 through 126 removed outlier: 6.046A pdb=" N GLN j 98 " --> pdb=" O ASN j 94 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N VAL j 100 " --> pdb=" O ALA j 96 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N LEU j 105 " --> pdb=" O GLY j 101 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER j 112 " --> pdb=" O ALA j 108 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N ILE j 113 " --> pdb=" O LEU j 109 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ALA j 114 " --> pdb=" O THR j 110 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N PHE j 122 " --> pdb=" O LEU j 118 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N LEU j 125 " --> pdb=" O VAL j 121 " (cutoff:3.500A) Processing helix chain 'k' and resid 54 through 93 removed outlier: 3.986A pdb=" N MET k 61 " --> pdb=" O ALA k 57 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE k 69 " --> pdb=" O GLY k 65 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N ALA k 70 " --> pdb=" O CYS k 66 " (cutoff:3.500A) removed outlier: 5.577A pdb=" N LEU k 71 " --> pdb=" O ALA k 67 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N ALA k 72 " --> pdb=" O THR k 68 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N GLY k 73 " --> pdb=" O ILE k 69 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY k 79 " --> pdb=" O GLY k 75 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE k 86 " --> pdb=" O PHE k 82 " (cutoff:3.500A) Proline residue: k 93 - end of helix Processing helix chain 'k' and resid 94 through 126 removed outlier: 6.165A pdb=" N GLN k 98 " --> pdb=" O ASN k 94 " (cutoff:3.500A) removed outlier: 4.254A pdb=" N VAL k 100 " --> pdb=" O ALA k 96 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N GLY k 101 " --> pdb=" O LYS k 97 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N LEU k 105 " --> pdb=" O GLY k 101 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE k 113 " --> pdb=" O LEU k 109 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE k 122 " --> pdb=" O LEU k 118 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILE k 124 " --> pdb=" O VAL k 120 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU k 125 " --> pdb=" O VAL k 121 " (cutoff:3.500A) Processing helix chain 'l' and resid 54 through 93 removed outlier: 3.958A pdb=" N MET l 61 " --> pdb=" O ALA l 57 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE l 69 " --> pdb=" O GLY l 65 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ALA l 70 " --> pdb=" O CYS l 66 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N LEU l 71 " --> pdb=" O ALA l 67 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N ALA l 72 " --> pdb=" O THR l 68 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N GLY l 73 " --> pdb=" O ILE l 69 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N VAL l 74 " --> pdb=" O ALA l 70 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLY l 79 " --> pdb=" O GLY l 75 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL l 80 " --> pdb=" O ALA l 76 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ILE l 86 " --> pdb=" O PHE l 82 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N ASN l 92 " --> pdb=" O GLY l 88 " (cutoff:3.500A) Proline residue: l 93 - end of helix Processing helix chain 'l' and resid 94 through 126 removed outlier: 5.844A pdb=" N GLN l 98 " --> pdb=" O ASN l 94 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N VAL l 100 " --> pdb=" O ALA l 96 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU l 105 " --> pdb=" O GLY l 101 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N ILE l 113 " --> pdb=" O LEU l 109 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA l 114 " --> pdb=" O THR l 110 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N PHE l 116 " --> pdb=" O SER l 112 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N PHE l 122 " --> pdb=" O LEU l 118 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LEU l 125 " --> pdb=" O VAL l 121 " (cutoff:3.500A) Processing helix chain 'm' and resid 54 through 93 removed outlier: 3.786A pdb=" N MET m 61 " --> pdb=" O ALA m 57 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N THR m 68 " --> pdb=" O ALA m 64 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ILE m 69 " --> pdb=" O GLY m 65 " (cutoff:3.500A) removed outlier: 5.129A pdb=" N ALA m 70 " --> pdb=" O CYS m 66 " (cutoff:3.500A) removed outlier: 5.324A pdb=" N LEU m 71 " --> pdb=" O ALA m 67 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ALA m 72 " --> pdb=" O THR m 68 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N GLY m 73 " --> pdb=" O ILE m 69 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N VAL m 74 " --> pdb=" O ALA m 70 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU m 85 " --> pdb=" O MET m 81 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE m 86 " --> pdb=" O PHE m 82 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ASN m 92 " --> pdb=" O GLY m 88 " (cutoff:3.500A) Proline residue: m 93 - end of helix Processing helix chain 'm' and resid 94 through 126 removed outlier: 5.738A pdb=" N GLN m 98 " --> pdb=" O ASN m 94 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N VAL m 100 " --> pdb=" O ALA m 96 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLY m 101 " --> pdb=" O LYS m 97 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N ILE m 113 " --> pdb=" O LEU m 109 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL m 120 " --> pdb=" O PHE m 116 " (cutoff:3.500A) Processing helix chain 'n' and resid 54 through 93 removed outlier: 4.072A pdb=" N MET n 61 " --> pdb=" O ALA n 57 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR n 68 " --> pdb=" O ALA n 64 " (cutoff:3.500A) removed outlier: 4.358A pdb=" N ILE n 69 " --> pdb=" O GLY n 65 " (cutoff:3.500A) removed outlier: 5.837A pdb=" N ALA n 70 " --> pdb=" O CYS n 66 " (cutoff:3.500A) removed outlier: 5.468A pdb=" N LEU n 71 " --> pdb=" O ALA n 67 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N ALA n 72 " --> pdb=" O THR n 68 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N GLY n 73 " --> pdb=" O ILE n 69 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N VAL n 74 " --> pdb=" O ALA n 70 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE n 86 " --> pdb=" O PHE n 82 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN n 92 " --> pdb=" O GLY n 88 " (cutoff:3.500A) Proline residue: n 93 - end of helix Processing helix chain 'n' and resid 94 through 126 removed outlier: 5.628A pdb=" N GLN n 98 " --> pdb=" O ASN n 94 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N VAL n 100 " --> pdb=" O ALA n 96 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N GLY n 101 " --> pdb=" O LYS n 97 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N SER n 112 " --> pdb=" O ALA n 108 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ILE n 113 " --> pdb=" O LEU n 109 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ALA n 114 " --> pdb=" O THR n 110 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N VAL n 120 " --> pdb=" O PHE n 116 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU n 125 " --> pdb=" O VAL n 121 " (cutoff:3.500A) Processing helix chain 'o' and resid 54 through 93 removed outlier: 3.817A pdb=" N MET o 61 " --> pdb=" O ALA o 57 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N VAL o 62 " --> pdb=" O ALA o 58 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N THR o 68 " --> pdb=" O ALA o 64 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE o 69 " --> pdb=" O GLY o 65 " (cutoff:3.500A) removed outlier: 4.934A pdb=" N ALA o 70 " --> pdb=" O CYS o 66 " (cutoff:3.500A) removed outlier: 5.346A pdb=" N LEU o 71 " --> pdb=" O ALA o 67 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ALA o 72 " --> pdb=" O THR o 68 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N GLY o 73 " --> pdb=" O ILE o 69 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N GLY o 79 " --> pdb=" O GLY o 75 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ILE o 86 " --> pdb=" O PHE o 82 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN o 92 " --> pdb=" O GLY o 88 " (cutoff:3.500A) Proline residue: o 93 - end of helix Processing helix chain 'o' and resid 94 through 126 removed outlier: 6.082A pdb=" N GLN o 98 " --> pdb=" O ASN o 94 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N VAL o 100 " --> pdb=" O ALA o 96 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N GLY o 101 " --> pdb=" O LYS o 97 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N SER o 112 " --> pdb=" O ALA o 108 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ILE o 113 " --> pdb=" O LEU o 109 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N PHE o 126 " --> pdb=" O PHE o 122 " (cutoff:3.500A) Processing helix chain 'M' and resid 104 through 122 removed outlier: 3.546A pdb=" N GLN M 120 " --> pdb=" O PHE M 116 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASN M 121 " --> pdb=" O TRP M 117 " (cutoff:3.500A) Proline residue: M 122 - end of helix Processing helix chain 'M' and resid 131 through 146 Proline residue: M 136 - end of helix removed outlier: 5.730A pdb=" N ALA M 146 " --> pdb=" O SER M 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 147 through 169 removed outlier: 3.697A pdb=" N THR M 153 " --> pdb=" O GLY M 149 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER M 161 " --> pdb=" O CYS M 157 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N CYS M 162 " --> pdb=" O THR M 158 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY M 166 " --> pdb=" O CYS M 162 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LEU M 167 " --> pdb=" O ASN M 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET M 168 " --> pdb=" O LEU M 164 " (cutoff:3.500A) Proline residue: M 169 - end of helix Processing helix chain 'M' and resid 177 through 201 removed outlier: 3.579A pdb=" N SER M 187 " --> pdb=" O GLY M 183 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N THR M 200 " --> pdb=" O GLY M 196 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY M 201 " --> pdb=" O LEU M 197 " (cutoff:3.500A) Processing helix chain 'M' and resid 221 through 264 removed outlier: 3.590A pdb=" N SER M 228 " --> pdb=" O LEU M 224 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ARG M 232 " --> pdb=" O SER M 228 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ALA M 233 " --> pdb=" O TYR M 229 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N VAL M 234 " --> pdb=" O THR M 230 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLY M 237 " --> pdb=" O ALA M 233 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU M 240 " --> pdb=" O LEU M 236 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS M 248 " --> pdb=" O MET M 244 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEU M 261 " --> pdb=" O MET M 257 " (cutoff:3.500A) Proline residue: M 262 - end of helix Processing helix chain 'M' and resid 270 through 312 removed outlier: 4.073A pdb=" N THR M 274 " --> pdb=" O MET M 270 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY M 276 " --> pdb=" O PRO M 272 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N VAL M 277 " --> pdb=" O ALA M 273 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU M 280 " --> pdb=" O GLY M 276 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU M 290 " --> pdb=" O GLY M 286 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL M 293 " --> pdb=" O TYR M 289 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N SER M 296 " --> pdb=" O ALA M 292 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER M 300 " --> pdb=" O SER M 296 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N PHE M 310 " --> pdb=" O TYR M 306 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASN M 311 " --> pdb=" O VAL M 307 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N HIS M 312 " --> pdb=" O GLY M 308 " (cutoff:3.500A) Processing helix chain 'p' and resid 104 through 122 removed outlier: 3.546A pdb=" N GLN p 120 " --> pdb=" O PHE p 116 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASN p 121 " --> pdb=" O TRP p 117 " (cutoff:3.500A) Proline residue: p 122 - end of helix Processing helix chain 'p' and resid 131 through 146 Proline residue: p 136 - end of helix removed outlier: 5.730A pdb=" N ALA p 146 " --> pdb=" O SER p 142 " (cutoff:3.500A) Processing helix chain 'p' and resid 147 through 169 removed outlier: 3.697A pdb=" N THR p 153 " --> pdb=" O GLY p 149 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N SER p 161 " --> pdb=" O CYS p 157 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N CYS p 162 " --> pdb=" O THR p 158 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLY p 166 " --> pdb=" O CYS p 162 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N LEU p 167 " --> pdb=" O ASN p 163 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N MET p 168 " --> pdb=" O LEU p 164 " (cutoff:3.500A) Proline residue: p 169 - end of helix Processing helix chain 'p' and resid 177 through 201 removed outlier: 3.579A pdb=" N SER p 187 " --> pdb=" O GLY p 183 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N THR p 200 " --> pdb=" O GLY p 196 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N GLY p 201 " --> pdb=" O LEU p 197 " (cutoff:3.500A) Processing helix chain 'p' and resid 221 through 264 removed outlier: 3.590A pdb=" N SER p 228 " --> pdb=" O LEU p 224 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N ARG p 232 " --> pdb=" O SER p 228 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ALA p 233 " --> pdb=" O TYR p 229 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N VAL p 234 " --> pdb=" O THR p 230 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N GLY p 237 " --> pdb=" O ALA p 233 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU p 240 " --> pdb=" O LEU p 236 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS p 248 " --> pdb=" O MET p 244 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N LEU p 261 " --> pdb=" O MET p 257 " (cutoff:3.500A) Proline residue: p 262 - end of helix Processing helix chain 'p' and resid 270 through 312 removed outlier: 4.073A pdb=" N THR p 274 " --> pdb=" O MET p 270 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N GLY p 276 " --> pdb=" O PRO p 272 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N VAL p 277 " --> pdb=" O ALA p 273 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU p 280 " --> pdb=" O GLY p 276 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU p 290 " --> pdb=" O GLY p 286 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL p 293 " --> pdb=" O TYR p 289 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N SER p 296 " --> pdb=" O ALA p 292 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER p 300 " --> pdb=" O SER p 296 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N PHE p 310 " --> pdb=" O TYR p 306 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ASN p 311 " --> pdb=" O VAL p 307 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N HIS p 312 " --> pdb=" O GLY p 308 " (cutoff:3.500A) Processing helix chain 'P' and resid 49 through 65 removed outlier: 5.068A pdb=" N ILE P 53 " --> pdb=" O THR P 49 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR P 55 " --> pdb=" O ALA P 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU P 64 " --> pdb=" O VAL P 60 " (cutoff:3.500A) Processing helix chain 'P' and resid 66 through 84 removed outlier: 3.996A pdb=" N GLN P 71 " --> pdb=" O LEU P 67 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS P 82 " --> pdb=" O ILE P 78 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 93 removed outlier: 3.810A pdb=" N LEU P 90 " --> pdb=" O GLU P 86 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ALA P 91 " --> pdb=" O LEU P 87 " (cutoff:3.500A) Processing helix chain 'P' and resid 97 through 110 removed outlier: 3.702A pdb=" N ILE P 105 " --> pdb=" O ARG P 101 " (cutoff:3.500A) Processing helix chain 'P' and resid 115 through 129 removed outlier: 3.617A pdb=" N GLU P 123 " --> pdb=" O LYS P 119 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU P 128 " --> pdb=" O ALA P 124 " (cutoff:3.500A) Processing helix chain 'P' and resid 133 through 150 removed outlier: 3.566A pdb=" N HIS P 148 " --> pdb=" O LEU P 144 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS P 149 " --> pdb=" O MET P 145 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LYS P 150 " --> pdb=" O LEU P 146 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 179 removed outlier: 3.595A pdb=" N VAL P 168 " --> pdb=" O LYS P 164 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU P 170 " --> pdb=" O GLU P 166 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS P 172 " --> pdb=" O VAL P 168 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LYS P 176 " --> pdb=" O LYS P 172 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N PHE P 177 " --> pdb=" O LYS P 173 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL P 178 " --> pdb=" O ALA P 174 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ASP P 179 " --> pdb=" O GLU P 175 " (cutoff:3.500A) Processing helix chain 'P' and resid 210 through 229 removed outlier: 3.768A pdb=" N GLU P 216 " --> pdb=" O ALA P 212 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE P 221 " --> pdb=" O GLU P 217 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL P 226 " --> pdb=" O VAL P 222 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LEU P 227 " --> pdb=" O ASN P 223 " (cutoff:3.500A) Processing helix chain 'q' and resid 49 through 65 removed outlier: 5.068A pdb=" N ILE q 53 " --> pdb=" O THR q 49 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR q 55 " --> pdb=" O ALA q 51 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLU q 64 " --> pdb=" O VAL q 60 " (cutoff:3.500A) Processing helix chain 'q' and resid 66 through 84 removed outlier: 3.996A pdb=" N GLN q 71 " --> pdb=" O LEU q 67 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS q 82 " --> pdb=" O ILE q 78 " (cutoff:3.500A) Processing helix chain 'q' and resid 85 through 93 removed outlier: 3.810A pdb=" N LEU q 90 " --> pdb=" O GLU q 86 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ALA q 91 " --> pdb=" O LEU q 87 " (cutoff:3.500A) Processing helix chain 'q' and resid 97 through 110 removed outlier: 3.702A pdb=" N ILE q 105 " --> pdb=" O ARG q 101 " (cutoff:3.500A) Processing helix chain 'q' and resid 115 through 129 removed outlier: 3.617A pdb=" N GLU q 123 " --> pdb=" O LYS q 119 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU q 128 " --> pdb=" O ALA q 124 " (cutoff:3.500A) Processing helix chain 'q' and resid 133 through 150 removed outlier: 3.566A pdb=" N HIS q 148 " --> pdb=" O LEU q 144 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LYS q 149 " --> pdb=" O MET q 145 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N LYS q 150 " --> pdb=" O LEU q 146 " (cutoff:3.500A) Processing helix chain 'q' and resid 163 through 179 removed outlier: 3.595A pdb=" N VAL q 168 " --> pdb=" O LYS q 164 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU q 170 " --> pdb=" O GLU q 166 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N LYS q 172 " --> pdb=" O VAL q 168 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N LYS q 176 " --> pdb=" O LYS q 172 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N PHE q 177 " --> pdb=" O LYS q 173 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N VAL q 178 " --> pdb=" O ALA q 174 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ASP q 179 " --> pdb=" O GLU q 175 " (cutoff:3.500A) Processing helix chain 'q' and resid 210 through 229 removed outlier: 3.768A pdb=" N GLU q 216 " --> pdb=" O ALA q 212 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N PHE q 221 " --> pdb=" O GLU q 217 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL q 226 " --> pdb=" O VAL q 222 " (cutoff:3.500A) removed outlier: 4.337A pdb=" N LEU q 227 " --> pdb=" O ASN q 223 " (cutoff:3.500A) Processing helix chain 'Q' and resid 7 through 13 removed outlier: 3.738A pdb=" N ALA Q 12 " --> pdb=" O PHE Q 8 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY Q 13 " --> pdb=" O TYR Q 9 " (cutoff:3.500A) Processing helix chain 'Q' and resid 15 through 32 removed outlier: 3.503A pdb=" N LEU Q 27 " --> pdb=" O CYS Q 23 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N VAL Q 30 " --> pdb=" O LEU Q 26 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU Q 31 " --> pdb=" O LEU Q 27 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N LYS Q 32 " --> pdb=" O ARG Q 28 " (cutoff:3.500A) Processing helix chain 'Q' and resid 33 through 44 removed outlier: 3.872A pdb=" N ALA Q 37 " --> pdb=" O GLU Q 33 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N LYS Q 38 " --> pdb=" O PRO Q 34 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG Q 42 " --> pdb=" O LYS Q 38 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA Q 44 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) Processing helix chain 'r' and resid 7 through 13 removed outlier: 3.738A pdb=" N ALA r 12 " --> pdb=" O PHE r 8 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N GLY r 13 " --> pdb=" O TYR r 9 " (cutoff:3.500A) Processing helix chain 'r' and resid 15 through 32 removed outlier: 3.503A pdb=" N LEU r 27 " --> pdb=" O CYS r 23 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N VAL r 30 " --> pdb=" O LEU r 26 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU r 31 " --> pdb=" O LEU r 27 " (cutoff:3.500A) removed outlier: 6.099A pdb=" N LYS r 32 " --> pdb=" O ARG r 28 " (cutoff:3.500A) Processing helix chain 'r' and resid 33 through 44 removed outlier: 3.872A pdb=" N ALA r 37 " --> pdb=" O GLU r 33 " (cutoff:3.500A) removed outlier: 5.154A pdb=" N LYS r 38 " --> pdb=" O PRO r 34 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG r 42 " --> pdb=" O LYS r 38 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ALA r 44 " --> pdb=" O GLN r 40 " (cutoff:3.500A) Processing helix chain 'R' and resid 29 through 41 removed outlier: 3.915A pdb=" N GLU R 35 " --> pdb=" O LYS R 31 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N LYS R 39 " --> pdb=" O GLU R 35 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS R 40 " --> pdb=" O VAL R 36 " (cutoff:3.500A) Processing helix chain 'R' and resid 50 through 56 removed outlier: 4.219A pdb=" N TYR R 54 " --> pdb=" O PHE R 50 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N THR R 55 " --> pdb=" O PRO R 51 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ALA R 56 " --> pdb=" O SER R 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 50 through 56' Processing helix chain 'R' and resid 151 through 156 removed outlier: 3.917A pdb=" N VAL R 155 " --> pdb=" O THR R 151 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N ASP R 156 " --> pdb=" O LEU R 152 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 151 through 156' Processing helix chain 'R' and resid 157 through 171 removed outlier: 4.966A pdb=" N LYS R 161 " --> pdb=" O PRO R 157 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER R 162 " --> pdb=" O ALA R 158 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA R 166 " --> pdb=" O SER R 162 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLN R 171 " --> pdb=" O ALA R 167 " (cutoff:3.500A) Processing helix chain 'R' and resid 175 through 198 removed outlier: 3.790A pdb=" N ALA R 179 " --> pdb=" O GLU R 175 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL R 195 " --> pdb=" O LEU R 191 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU R 196 " --> pdb=" O GLU R 192 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA R 197 " --> pdb=" O SER R 193 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N LYS R 198 " --> pdb=" O ALA R 194 " (cutoff:3.500A) Processing helix chain 's' and resid 29 through 41 removed outlier: 3.915A pdb=" N GLU s 35 " --> pdb=" O LYS s 31 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N LYS s 39 " --> pdb=" O GLU s 35 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LYS s 40 " --> pdb=" O VAL s 36 " (cutoff:3.500A) Processing helix chain 's' and resid 50 through 56 removed outlier: 4.219A pdb=" N TYR s 54 " --> pdb=" O PHE s 50 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N THR s 55 " --> pdb=" O PRO s 51 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N ALA s 56 " --> pdb=" O SER s 52 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 50 through 56' Processing helix chain 's' and resid 151 through 156 removed outlier: 3.917A pdb=" N VAL s 155 " --> pdb=" O THR s 151 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N ASP s 156 " --> pdb=" O LEU s 152 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 151 through 156' Processing helix chain 's' and resid 157 through 171 removed outlier: 4.966A pdb=" N LYS s 161 " --> pdb=" O PRO s 157 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N SER s 162 " --> pdb=" O ALA s 158 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N ALA s 166 " --> pdb=" O SER s 162 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N GLN s 171 " --> pdb=" O ALA s 167 " (cutoff:3.500A) Processing helix chain 's' and resid 175 through 198 removed outlier: 3.790A pdb=" N ALA s 179 " --> pdb=" O GLU s 175 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL s 195 " --> pdb=" O LEU s 191 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU s 196 " --> pdb=" O GLU s 192 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA s 197 " --> pdb=" O SER s 193 " (cutoff:3.500A) removed outlier: 6.234A pdb=" N LYS s 198 " --> pdb=" O ALA s 194 " (cutoff:3.500A) Processing helix chain 'S' and resid 39 through 79 removed outlier: 3.894A pdb=" N VAL S 43 " --> pdb=" O SER S 39 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LYS S 44 " --> pdb=" O ASN S 40 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE S 47 " --> pdb=" O VAL S 43 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS S 58 " --> pdb=" O GLY S 54 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET S 62 " --> pdb=" O LYS S 58 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA S 71 " --> pdb=" O LYS S 67 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE S 73 " --> pdb=" O LYS S 69 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ALA S 74 " --> pdb=" O ASN S 70 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLN S 77 " --> pdb=" O ILE S 73 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG S 79 " --> pdb=" O VAL S 75 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 132 removed outlier: 3.519A pdb=" N ILE S 119 " --> pdb=" O LEU S 115 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N THR S 120 " --> pdb=" O ASN S 116 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG S 124 " --> pdb=" O THR S 120 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N THR S 129 " --> pdb=" O ALA S 125 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLU S 131 " --> pdb=" O LEU S 127 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N SER S 132 " --> pdb=" O ALA S 128 " (cutoff:3.500A) Processing helix chain 'S' and resid 143 through 154 removed outlier: 4.155A pdb=" N ARG S 147 " --> pdb=" O GLY S 143 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N SER S 148 " --> pdb=" O ASP S 144 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLN S 149 " --> pdb=" O LYS S 145 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR S 151 " --> pdb=" O ARG S 147 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ARG S 152 " --> pdb=" O SER S 148 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ILE S 153 " --> pdb=" O GLN S 149 " (cutoff:3.500A) Processing helix chain 'S' and resid 164 through 169 removed outlier: 5.456A pdb=" N VAL S 168 " --> pdb=" O ASP S 164 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ARG S 169 " --> pdb=" O THR S 165 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 164 through 169' Processing helix chain 'S' and resid 171 through 186 removed outlier: 4.451A pdb=" N HIS S 185 " --> pdb=" O GLU S 181 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ASN S 186 " --> pdb=" O LEU S 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 216 through 223 removed outlier: 3.726A pdb=" N GLU S 221 " --> pdb=" O GLU S 217 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N VAL S 223 " --> pdb=" O GLN S 219 " (cutoff:3.500A) Processing helix chain 'S' and resid 238 through 315 removed outlier: 3.700A pdb=" N ARG S 244 " --> pdb=" O SER S 240 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU S 248 " --> pdb=" O ARG S 244 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN S 263 " --> pdb=" O MET S 259 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA S 268 " --> pdb=" O CYS S 264 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER S 272 " --> pdb=" O ALA S 268 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR S 278 " --> pdb=" O MET S 274 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU S 285 " --> pdb=" O ALA S 281 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU S 314 " --> pdb=" O GLY S 310 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 90 removed outlier: 3.950A pdb=" N GLY S 90 " --> pdb=" O PHE S 85 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 85 through 90' Processing helix chain 't' and resid 39 through 79 removed outlier: 3.894A pdb=" N VAL t 43 " --> pdb=" O SER t 39 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N LYS t 44 " --> pdb=" O ASN t 40 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE t 47 " --> pdb=" O VAL t 43 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N LYS t 58 " --> pdb=" O GLY t 54 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET t 62 " --> pdb=" O LYS t 58 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ALA t 71 " --> pdb=" O LYS t 67 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE t 73 " --> pdb=" O LYS t 69 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ALA t 74 " --> pdb=" O ASN t 70 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLN t 77 " --> pdb=" O ILE t 73 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ARG t 79 " --> pdb=" O VAL t 75 " (cutoff:3.500A) Processing helix chain 't' and resid 114 through 132 removed outlier: 3.519A pdb=" N ILE t 119 " --> pdb=" O LEU t 115 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N THR t 120 " --> pdb=" O ASN t 116 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG t 124 " --> pdb=" O THR t 120 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N THR t 129 " --> pdb=" O ALA t 125 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N GLU t 131 " --> pdb=" O LEU t 127 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N SER t 132 " --> pdb=" O ALA t 128 " (cutoff:3.500A) Processing helix chain 't' and resid 143 through 154 removed outlier: 4.155A pdb=" N ARG t 147 " --> pdb=" O GLY t 143 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N SER t 148 " --> pdb=" O ASP t 144 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLN t 149 " --> pdb=" O LYS t 145 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR t 151 " --> pdb=" O ARG t 147 " (cutoff:3.500A) removed outlier: 4.869A pdb=" N ARG t 152 " --> pdb=" O SER t 148 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ILE t 153 " --> pdb=" O GLN t 149 " (cutoff:3.500A) Processing helix chain 't' and resid 164 through 169 removed outlier: 5.456A pdb=" N VAL t 168 " --> pdb=" O ASP t 164 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ARG t 169 " --> pdb=" O THR t 165 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 164 through 169' Processing helix chain 't' and resid 171 through 186 removed outlier: 4.451A pdb=" N HIS t 185 " --> pdb=" O GLU t 181 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N ASN t 186 " --> pdb=" O LEU t 182 " (cutoff:3.500A) Processing helix chain 't' and resid 216 through 223 removed outlier: 3.726A pdb=" N GLU t 221 " --> pdb=" O GLU t 217 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N VAL t 223 " --> pdb=" O GLN t 219 " (cutoff:3.500A) Processing helix chain 't' and resid 238 through 315 removed outlier: 3.700A pdb=" N ARG t 244 " --> pdb=" O SER t 240 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N GLU t 248 " --> pdb=" O ARG t 244 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN t 263 " --> pdb=" O MET t 259 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ALA t 268 " --> pdb=" O CYS t 264 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N SER t 272 " --> pdb=" O ALA t 268 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR t 278 " --> pdb=" O MET t 274 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N LEU t 285 " --> pdb=" O ALA t 281 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU t 314 " --> pdb=" O GLY t 310 " (cutoff:3.500A) Processing helix chain 't' and resid 85 through 90 removed outlier: 3.950A pdb=" N GLY t 90 " --> pdb=" O PHE t 85 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 85 through 90' Processing helix chain 'T' and resid 44 through 50 removed outlier: 4.493A pdb=" N LEU T 48 " --> pdb=" O ALA T 44 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LYS T 50 " --> pdb=" O ASP T 46 " (cutoff:3.500A) Processing helix chain 'T' and resid 55 through 77 removed outlier: 5.185A pdb=" N ILE T 59 " --> pdb=" O SER T 55 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU T 66 " --> pdb=" O VAL T 62 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE T 67 " --> pdb=" O SER T 63 " (cutoff:3.500A) Proline residue: T 68 - end of helix removed outlier: 4.094A pdb=" N GLU T 72 " --> pdb=" O PRO T 68 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N TYR T 77 " --> pdb=" O TRP T 73 " (cutoff:3.500A) Processing helix chain 'T' and resid 191 through 196 removed outlier: 3.661A pdb=" N ARG T 195 " --> pdb=" O GLY T 191 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N GLN T 196 " --> pdb=" O ILE T 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 191 through 196' Processing helix chain 'T' and resid 206 through 212 removed outlier: 3.580A pdb=" N LEU T 212 " --> pdb=" O ALA T 208 " (cutoff:3.500A) Processing helix chain 'T' and resid 230 through 249 removed outlier: 3.576A pdb=" N LYS T 243 " --> pdb=" O ILE T 239 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU T 247 " --> pdb=" O LYS T 243 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLN T 248 " --> pdb=" O ASN T 244 " (cutoff:3.500A) Processing helix chain 'T' and resid 265 through 280 Processing helix chain 'T' and resid 295 through 315 Proline residue: T 303 - end of helix removed outlier: 3.601A pdb=" N TYR T 312 " --> pdb=" O ALA T 308 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N PHE T 313 " --> pdb=" O MET T 309 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG T 314 " --> pdb=" O ALA T 310 " (cutoff:3.500A) Processing helix chain 'T' and resid 326 through 342 removed outlier: 3.542A pdb=" N VAL T 332 " --> pdb=" O SER T 328 " (cutoff:3.500A) Processing helix chain 'T' and resid 353 through 365 removed outlier: 3.668A pdb=" N HIS T 358 " --> pdb=" O VAL T 354 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU T 361 " --> pdb=" O LEU T 357 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARG T 364 " --> pdb=" O ARG T 360 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA T 365 " --> pdb=" O LEU T 361 " (cutoff:3.500A) Processing helix chain 'T' and resid 392 through 403 removed outlier: 5.710A pdb=" N ASP T 403 " --> pdb=" O ILE T 399 " (cutoff:3.500A) Processing helix chain 'T' and resid 409 through 416 removed outlier: 3.794A pdb=" N GLY T 416 " --> pdb=" O LEU T 412 " (cutoff:3.500A) Processing helix chain 'T' and resid 431 through 436 removed outlier: 4.623A pdb=" N GLN T 435 " --> pdb=" O GLY T 431 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N PHE T 436 " --> pdb=" O SER T 432 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 431 through 436' Processing helix chain 'T' and resid 440 through 461 removed outlier: 3.998A pdb=" N GLY T 444 " --> pdb=" O LYS T 440 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N THR T 445 " --> pdb=" O GLN T 441 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLU T 455 " --> pdb=" O ALA T 451 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL T 456 " --> pdb=" O GLN T 452 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA T 460 " --> pdb=" O VAL T 456 " (cutoff:3.500A) Processing helix chain 'T' and resid 467 through 485 removed outlier: 6.081A pdb=" N GLN T 471 " --> pdb=" O ASP T 467 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N TYR T 472 " --> pdb=" O ALA T 468 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N VAL T 473 " --> pdb=" O ALA T 469 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA T 478 " --> pdb=" O LEU T 474 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LYS T 485 " --> pdb=" O THR T 481 " (cutoff:3.500A) Processing helix chain 'T' and resid 493 through 506 Processing helix chain 'T' and resid 513 through 527 removed outlier: 3.566A pdb=" N ILE T 517 " --> pdb=" O ARG T 513 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N VAL T 518 " --> pdb=" O VAL T 514 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N ALA T 519 " --> pdb=" O GLN T 515 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU T 522 " --> pdb=" O VAL T 518 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA T 523 " --> pdb=" O ALA T 519 " (cutoff:3.500A) Processing helix chain 'T' and resid 529 through 540 removed outlier: 3.941A pdb=" N PHE T 533 " --> pdb=" O ASN T 529 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS T 534 " --> pdb=" O PRO T 530 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE T 535 " --> pdb=" O ALA T 531 " (cutoff:3.500A) Processing helix chain 'T' and resid 543 through 557 removed outlier: 4.218A pdb=" N ALA T 548 " --> pdb=" O PRO T 544 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N HIS T 549 " --> pdb=" O ALA T 545 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU T 553 " --> pdb=" O HIS T 549 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ARG T 555 " --> pdb=" O LYS T 551 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LYS T 556 " --> pdb=" O ALA T 552 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL T 557 " --> pdb=" O GLU T 553 " (cutoff:3.500A) Processing helix chain 'u' and resid 44 through 50 removed outlier: 4.493A pdb=" N LEU u 48 " --> pdb=" O ALA u 44 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LYS u 50 " --> pdb=" O ASP u 46 " (cutoff:3.500A) Processing helix chain 'u' and resid 55 through 77 removed outlier: 5.185A pdb=" N ILE u 59 " --> pdb=" O SER u 55 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU u 66 " --> pdb=" O VAL u 62 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE u 67 " --> pdb=" O SER u 63 " (cutoff:3.500A) Proline residue: u 68 - end of helix removed outlier: 4.094A pdb=" N GLU u 72 " --> pdb=" O PRO u 68 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N TYR u 77 " --> pdb=" O TRP u 73 " (cutoff:3.500A) Processing helix chain 'u' and resid 191 through 196 removed outlier: 3.661A pdb=" N ARG u 195 " --> pdb=" O GLY u 191 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N GLN u 196 " --> pdb=" O ILE u 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 191 through 196' Processing helix chain 'u' and resid 206 through 212 removed outlier: 3.580A pdb=" N LEU u 212 " --> pdb=" O ALA u 208 " (cutoff:3.500A) Processing helix chain 'u' and resid 230 through 249 removed outlier: 3.576A pdb=" N LYS u 243 " --> pdb=" O ILE u 239 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLU u 247 " --> pdb=" O LYS u 243 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLN u 248 " --> pdb=" O ASN u 244 " (cutoff:3.500A) Processing helix chain 'u' and resid 265 through 280 Processing helix chain 'u' and resid 295 through 315 Proline residue: u 303 - end of helix removed outlier: 3.601A pdb=" N TYR u 312 " --> pdb=" O ALA u 308 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N PHE u 313 " --> pdb=" O MET u 309 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ARG u 314 " --> pdb=" O ALA u 310 " (cutoff:3.500A) Processing helix chain 'u' and resid 326 through 342 removed outlier: 3.542A pdb=" N VAL u 332 " --> pdb=" O SER u 328 " (cutoff:3.500A) Processing helix chain 'u' and resid 353 through 365 removed outlier: 3.668A pdb=" N HIS u 358 " --> pdb=" O VAL u 354 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU u 361 " --> pdb=" O LEU u 357 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ARG u 364 " --> pdb=" O ARG u 360 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA u 365 " --> pdb=" O LEU u 361 " (cutoff:3.500A) Processing helix chain 'u' and resid 392 through 403 removed outlier: 5.710A pdb=" N ASP u 403 " --> pdb=" O ILE u 399 " (cutoff:3.500A) Processing helix chain 'u' and resid 409 through 416 removed outlier: 3.794A pdb=" N GLY u 416 " --> pdb=" O LEU u 412 " (cutoff:3.500A) Processing helix chain 'u' and resid 431 through 436 removed outlier: 4.623A pdb=" N GLN u 435 " --> pdb=" O GLY u 431 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N PHE u 436 " --> pdb=" O SER u 432 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 431 through 436' Processing helix chain 'u' and resid 440 through 461 removed outlier: 3.998A pdb=" N GLY u 444 " --> pdb=" O LYS u 440 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N THR u 445 " --> pdb=" O GLN u 441 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLU u 455 " --> pdb=" O ALA u 451 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N VAL u 456 " --> pdb=" O GLN u 452 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ALA u 460 " --> pdb=" O VAL u 456 " (cutoff:3.500A) Processing helix chain 'u' and resid 467 through 485 removed outlier: 6.081A pdb=" N GLN u 471 " --> pdb=" O ASP u 467 " (cutoff:3.500A) removed outlier: 4.958A pdb=" N TYR u 472 " --> pdb=" O ALA u 468 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N VAL u 473 " --> pdb=" O ALA u 469 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ALA u 478 " --> pdb=" O LEU u 474 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LYS u 485 " --> pdb=" O THR u 481 " (cutoff:3.500A) Processing helix chain 'u' and resid 493 through 506 Processing helix chain 'u' and resid 513 through 527 removed outlier: 3.566A pdb=" N ILE u 517 " --> pdb=" O ARG u 513 " (cutoff:3.500A) removed outlier: 5.539A pdb=" N VAL u 518 " --> pdb=" O VAL u 514 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N ALA u 519 " --> pdb=" O GLN u 515 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N GLU u 522 " --> pdb=" O VAL u 518 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA u 523 " --> pdb=" O ALA u 519 " (cutoff:3.500A) Processing helix chain 'u' and resid 529 through 540 removed outlier: 3.941A pdb=" N PHE u 533 " --> pdb=" O ASN u 529 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N LYS u 534 " --> pdb=" O PRO u 530 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N ILE u 535 " --> pdb=" O ALA u 531 " (cutoff:3.500A) Processing helix chain 'u' and resid 543 through 557 removed outlier: 4.218A pdb=" N ALA u 548 " --> pdb=" O PRO u 544 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N HIS u 549 " --> pdb=" O ALA u 545 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU u 553 " --> pdb=" O HIS u 549 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ARG u 555 " --> pdb=" O LYS u 551 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N LYS u 556 " --> pdb=" O ALA u 552 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL u 557 " --> pdb=" O GLU u 553 " (cutoff:3.500A) Processing helix chain 'U' and resid 41 through 51 removed outlier: 3.785A pdb=" N GLU U 47 " --> pdb=" O LYS U 43 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N LEU U 48 " --> pdb=" O ALA U 44 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG U 49 " --> pdb=" O LEU U 45 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N LYS U 50 " --> pdb=" O ASP U 46 " (cutoff:3.500A) Proline residue: U 51 - end of helix Processing helix chain 'U' and resid 59 through 74 removed outlier: 3.989A pdb=" N GLN U 64 " --> pdb=" O GLN U 60 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS U 65 " --> pdb=" O HIS U 61 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ILE U 67 " --> pdb=" O SER U 63 " (cutoff:3.500A) Proline residue: U 68 - end of helix removed outlier: 3.657A pdb=" N GLU U 72 " --> pdb=" O PRO U 68 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TRP U 73 " --> pdb=" O ALA U 69 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU U 74 " --> pdb=" O VAL U 70 " (cutoff:3.500A) Processing helix chain 'U' and resid 134 through 139 removed outlier: 4.767A pdb=" N ILE U 138 " --> pdb=" O ASN U 134 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N HIS U 139 " --> pdb=" O ASP U 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 134 through 139' Processing helix chain 'U' and resid 191 through 196 removed outlier: 3.877A pdb=" N ARG U 195 " --> pdb=" O GLY U 191 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N GLN U 196 " --> pdb=" O ILE U 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 191 through 196' Processing helix chain 'U' and resid 206 through 212 Processing helix chain 'U' and resid 230 through 249 removed outlier: 3.583A pdb=" N ALA U 235 " --> pdb=" O LYS U 231 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS U 243 " --> pdb=" O ILE U 239 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU U 247 " --> pdb=" O LYS U 243 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLN U 248 " --> pdb=" O ASN U 244 " (cutoff:3.500A) Processing helix chain 'U' and resid 265 through 280 Processing helix chain 'U' and resid 295 through 315 Proline residue: U 303 - end of helix removed outlier: 3.600A pdb=" N TYR U 312 " --> pdb=" O ALA U 308 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N PHE U 313 " --> pdb=" O MET U 309 " (cutoff:3.500A) Processing helix chain 'U' and resid 326 through 342 removed outlier: 3.539A pdb=" N GLN U 330 " --> pdb=" O ASP U 326 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL U 332 " --> pdb=" O SER U 328 " (cutoff:3.500A) Processing helix chain 'U' and resid 353 through 366 removed outlier: 3.647A pdb=" N HIS U 358 " --> pdb=" O VAL U 354 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU U 361 " --> pdb=" O LEU U 357 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ARG U 364 " --> pdb=" O ARG U 360 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ALA U 365 " --> pdb=" O LEU U 361 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N ALA U 366 " --> pdb=" O LEU U 362 " (cutoff:3.500A) Processing helix chain 'U' and resid 392 through 402 Processing helix chain 'U' and resid 409 through 416 removed outlier: 3.645A pdb=" N GLY U 416 " --> pdb=" O LEU U 412 " (cutoff:3.500A) Processing helix chain 'U' and resid 428 through 435 removed outlier: 5.508A pdb=" N ALA U 433 " --> pdb=" O ARG U 429 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ALA U 434 " --> pdb=" O VAL U 430 " (cutoff:3.500A) Processing helix chain 'U' and resid 437 through 461 removed outlier: 3.565A pdb=" N VAL U 442 " --> pdb=" O GLY U 438 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLY U 444 " --> pdb=" O LYS U 440 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N THR U 445 " --> pdb=" O GLN U 441 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE U 459 " --> pdb=" O GLU U 455 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA U 460 " --> pdb=" O VAL U 456 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN U 461 " --> pdb=" O ALA U 457 " (cutoff:3.500A) Processing helix chain 'U' and resid 467 through 486 removed outlier: 5.932A pdb=" N GLN U 486 " --> pdb=" O GLU U 482 " (cutoff:3.500A) Processing helix chain 'U' and resid 493 through 507 removed outlier: 3.520A pdb=" N ALA U 500 " --> pdb=" O ARG U 496 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA U 504 " --> pdb=" O ALA U 500 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYS U 506 " --> pdb=" O TYR U 502 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N GLY U 507 " --> pdb=" O ALA U 503 " (cutoff:3.500A) Processing helix chain 'U' and resid 513 through 527 removed outlier: 6.719A pdb=" N ILE U 517 " --> pdb=" O ARG U 513 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N VAL U 518 " --> pdb=" O VAL U 514 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ALA U 519 " --> pdb=" O GLN U 515 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU U 522 " --> pdb=" O VAL U 518 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLN U 527 " --> pdb=" O ALA U 523 " (cutoff:3.500A) Processing helix chain 'U' and resid 529 through 540 removed outlier: 4.213A pdb=" N PHE U 533 " --> pdb=" O ASN U 529 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS U 534 " --> pdb=" O PRO U 530 " (cutoff:3.500A) Processing helix chain 'U' and resid 543 through 558 removed outlier: 3.727A pdb=" N ALA U 548 " --> pdb=" O PRO U 544 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N HIS U 549 " --> pdb=" O ALA U 545 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS U 556 " --> pdb=" O ALA U 552 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VAL U 557 " --> pdb=" O GLU U 553 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N LYS U 558 " --> pdb=" O LEU U 554 " (cutoff:3.500A) Processing helix chain 'v' and resid 41 through 51 removed outlier: 3.785A pdb=" N GLU v 47 " --> pdb=" O LYS v 43 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N LEU v 48 " --> pdb=" O ALA v 44 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N ARG v 49 " --> pdb=" O LEU v 45 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N LYS v 50 " --> pdb=" O ASP v 46 " (cutoff:3.500A) Proline residue: v 51 - end of helix Processing helix chain 'v' and resid 59 through 74 removed outlier: 3.989A pdb=" N GLN v 64 " --> pdb=" O GLN v 60 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS v 65 " --> pdb=" O HIS v 61 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N ILE v 67 " --> pdb=" O SER v 63 " (cutoff:3.500A) Proline residue: v 68 - end of helix removed outlier: 3.657A pdb=" N GLU v 72 " --> pdb=" O PRO v 68 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TRP v 73 " --> pdb=" O ALA v 69 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLU v 74 " --> pdb=" O VAL v 70 " (cutoff:3.500A) Processing helix chain 'v' and resid 134 through 139 removed outlier: 4.767A pdb=" N ILE v 138 " --> pdb=" O ASN v 134 " (cutoff:3.500A) removed outlier: 5.604A pdb=" N HIS v 139 " --> pdb=" O ASP v 135 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 134 through 139' Processing helix chain 'v' and resid 191 through 196 removed outlier: 3.877A pdb=" N ARG v 195 " --> pdb=" O GLY v 191 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N GLN v 196 " --> pdb=" O ILE v 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 191 through 196' Processing helix chain 'v' and resid 206 through 212 Processing helix chain 'v' and resid 230 through 249 removed outlier: 3.583A pdb=" N ALA v 235 " --> pdb=" O LYS v 231 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS v 243 " --> pdb=" O ILE v 239 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLU v 247 " --> pdb=" O LYS v 243 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLN v 248 " --> pdb=" O ASN v 244 " (cutoff:3.500A) Processing helix chain 'v' and resid 265 through 280 Processing helix chain 'v' and resid 295 through 315 Proline residue: v 303 - end of helix removed outlier: 3.600A pdb=" N TYR v 312 " --> pdb=" O ALA v 308 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N PHE v 313 " --> pdb=" O MET v 309 " (cutoff:3.500A) Processing helix chain 'v' and resid 326 through 342 removed outlier: 3.539A pdb=" N GLN v 330 " --> pdb=" O ASP v 326 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL v 332 " --> pdb=" O SER v 328 " (cutoff:3.500A) Processing helix chain 'v' and resid 353 through 366 removed outlier: 3.647A pdb=" N HIS v 358 " --> pdb=" O VAL v 354 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N LEU v 361 " --> pdb=" O LEU v 357 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N ARG v 364 " --> pdb=" O ARG v 360 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ALA v 365 " --> pdb=" O LEU v 361 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N ALA v 366 " --> pdb=" O LEU v 362 " (cutoff:3.500A) Processing helix chain 'v' and resid 392 through 402 Processing helix chain 'v' and resid 409 through 416 removed outlier: 3.645A pdb=" N GLY v 416 " --> pdb=" O LEU v 412 " (cutoff:3.500A) Processing helix chain 'v' and resid 428 through 435 removed outlier: 5.508A pdb=" N ALA v 433 " --> pdb=" O ARG v 429 " (cutoff:3.500A) removed outlier: 4.781A pdb=" N ALA v 434 " --> pdb=" O VAL v 430 " (cutoff:3.500A) Processing helix chain 'v' and resid 437 through 461 removed outlier: 3.565A pdb=" N VAL v 442 " --> pdb=" O GLY v 438 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLY v 444 " --> pdb=" O LYS v 440 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N THR v 445 " --> pdb=" O GLN v 441 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE v 459 " --> pdb=" O GLU v 455 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA v 460 " --> pdb=" O VAL v 456 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N GLN v 461 " --> pdb=" O ALA v 457 " (cutoff:3.500A) Processing helix chain 'v' and resid 467 through 486 removed outlier: 5.932A pdb=" N GLN v 486 " --> pdb=" O GLU v 482 " (cutoff:3.500A) Processing helix chain 'v' and resid 493 through 507 removed outlier: 3.520A pdb=" N ALA v 500 " --> pdb=" O ARG v 496 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N ALA v 504 " --> pdb=" O ALA v 500 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N LYS v 506 " --> pdb=" O TYR v 502 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N GLY v 507 " --> pdb=" O ALA v 503 " (cutoff:3.500A) Processing helix chain 'v' and resid 513 through 527 removed outlier: 6.719A pdb=" N ILE v 517 " --> pdb=" O ARG v 513 " (cutoff:3.500A) removed outlier: 5.283A pdb=" N VAL v 518 " --> pdb=" O VAL v 514 " (cutoff:3.500A) removed outlier: 5.157A pdb=" N ALA v 519 " --> pdb=" O GLN v 515 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N GLU v 522 " --> pdb=" O VAL v 518 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLN v 527 " --> pdb=" O ALA v 523 " (cutoff:3.500A) Processing helix chain 'v' and resid 529 through 540 removed outlier: 4.213A pdb=" N PHE v 533 " --> pdb=" O ASN v 529 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS v 534 " --> pdb=" O PRO v 530 " (cutoff:3.500A) Processing helix chain 'v' and resid 543 through 558 removed outlier: 3.727A pdb=" N ALA v 548 " --> pdb=" O PRO v 544 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N HIS v 549 " --> pdb=" O ALA v 545 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LYS v 556 " --> pdb=" O ALA v 552 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N VAL v 557 " --> pdb=" O GLU v 553 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N LYS v 558 " --> pdb=" O LEU v 554 " (cutoff:3.500A) Processing helix chain 'V' and resid 45 through 50 removed outlier: 4.057A pdb=" N ARG V 49 " --> pdb=" O LEU V 45 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N LYS V 50 " --> pdb=" O ASP V 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 45 through 50' Processing helix chain 'V' and resid 57 through 70 removed outlier: 3.769A pdb=" N HIS V 61 " --> pdb=" O TYR V 57 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLN V 64 " --> pdb=" O GLN V 60 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS V 65 " --> pdb=" O HIS V 61 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE V 67 " --> pdb=" O SER V 63 " (cutoff:3.500A) Proline residue: V 68 - end of helix Processing helix chain 'V' and resid 191 through 196 removed outlier: 3.706A pdb=" N ARG V 195 " --> pdb=" O GLY V 191 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN V 196 " --> pdb=" O ILE V 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 191 through 196' Processing helix chain 'V' and resid 206 through 212 Processing helix chain 'V' and resid 230 through 249 removed outlier: 3.888A pdb=" N GLU V 247 " --> pdb=" O LYS V 243 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLN V 248 " --> pdb=" O ASN V 244 " (cutoff:3.500A) Processing helix chain 'V' and resid 250 through 255 removed outlier: 3.531A pdb=" N ARG V 254 " --> pdb=" O PRO V 250 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL V 255 " --> pdb=" O LYS V 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 250 through 255' Processing helix chain 'V' and resid 265 through 280 Processing helix chain 'V' and resid 295 through 315 Proline residue: V 303 - end of helix removed outlier: 3.523A pdb=" N TYR V 312 " --> pdb=" O ALA V 308 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE V 313 " --> pdb=" O MET V 309 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG V 314 " --> pdb=" O ALA V 310 " (cutoff:3.500A) Processing helix chain 'V' and resid 326 through 342 removed outlier: 3.589A pdb=" N GLN V 330 " --> pdb=" O ASP V 326 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL V 332 " --> pdb=" O SER V 328 " (cutoff:3.500A) Processing helix chain 'V' and resid 353 through 365 removed outlier: 3.591A pdb=" N HIS V 358 " --> pdb=" O VAL V 354 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU V 361 " --> pdb=" O LEU V 357 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG V 364 " --> pdb=" O ARG V 360 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ALA V 365 " --> pdb=" O LEU V 361 " (cutoff:3.500A) Processing helix chain 'V' and resid 392 through 403 removed outlier: 5.483A pdb=" N ASP V 403 " --> pdb=" O ILE V 399 " (cutoff:3.500A) Processing helix chain 'V' and resid 409 through 416 removed outlier: 3.567A pdb=" N TYR V 414 " --> pdb=" O THR V 410 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS V 415 " --> pdb=" O GLU V 411 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY V 416 " --> pdb=" O LEU V 412 " (cutoff:3.500A) Processing helix chain 'V' and resid 431 through 436 removed outlier: 4.390A pdb=" N GLN V 435 " --> pdb=" O GLY V 431 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N PHE V 436 " --> pdb=" O SER V 432 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 431 through 436' Processing helix chain 'V' and resid 437 through 455 removed outlier: 6.102A pdb=" N GLN V 441 " --> pdb=" O PRO V 437 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N VAL V 442 " --> pdb=" O GLY V 438 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLY V 444 " --> pdb=" O LYS V 440 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR V 445 " --> pdb=" O GLN V 441 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU V 448 " --> pdb=" O GLY V 444 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLU V 455 " --> pdb=" O ALA V 451 " (cutoff:3.500A) Processing helix chain 'V' and resid 467 through 485 removed outlier: 5.296A pdb=" N GLN V 471 " --> pdb=" O ASP V 467 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N TYR V 472 " --> pdb=" O ALA V 468 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL V 473 " --> pdb=" O ALA V 469 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU V 482 " --> pdb=" O ALA V 478 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS V 485 " --> pdb=" O THR V 481 " (cutoff:3.500A) Processing helix chain 'V' and resid 493 through 506 removed outlier: 3.737A pdb=" N ALA V 500 " --> pdb=" O ARG V 496 " (cutoff:3.500A) Processing helix chain 'V' and resid 516 through 528 removed outlier: 3.983A pdb=" N GLU V 522 " --> pdb=" O VAL V 518 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN V 527 " --> pdb=" O ALA V 523 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N VAL V 528 " --> pdb=" O VAL V 524 " (cutoff:3.500A) Processing helix chain 'V' and resid 529 through 540 removed outlier: 4.435A pdb=" N PHE V 533 " --> pdb=" O ASN V 529 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS V 534 " --> pdb=" O PRO V 530 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE V 535 " --> pdb=" O ALA V 531 " (cutoff:3.500A) Processing helix chain 'V' and resid 543 through 557 removed outlier: 3.794A pdb=" N HIS V 549 " --> pdb=" O ALA V 545 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG V 555 " --> pdb=" O LYS V 551 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS V 556 " --> pdb=" O ALA V 552 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL V 557 " --> pdb=" O GLU V 553 " (cutoff:3.500A) Processing helix chain 'w' and resid 45 through 50 removed outlier: 4.057A pdb=" N ARG w 49 " --> pdb=" O LEU w 45 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N LYS w 50 " --> pdb=" O ASP w 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 45 through 50' Processing helix chain 'w' and resid 57 through 70 removed outlier: 3.769A pdb=" N HIS w 61 " --> pdb=" O TYR w 57 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N GLN w 64 " --> pdb=" O GLN w 60 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LYS w 65 " --> pdb=" O HIS w 61 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ILE w 67 " --> pdb=" O SER w 63 " (cutoff:3.500A) Proline residue: w 68 - end of helix Processing helix chain 'w' and resid 191 through 196 removed outlier: 3.706A pdb=" N ARG w 195 " --> pdb=" O GLY w 191 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN w 196 " --> pdb=" O ILE w 192 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 191 through 196' Processing helix chain 'w' and resid 206 through 212 Processing helix chain 'w' and resid 230 through 249 removed outlier: 3.888A pdb=" N GLU w 247 " --> pdb=" O LYS w 243 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N GLN w 248 " --> pdb=" O ASN w 244 " (cutoff:3.500A) Processing helix chain 'w' and resid 250 through 255 removed outlier: 3.531A pdb=" N ARG w 254 " --> pdb=" O PRO w 250 " (cutoff:3.500A) removed outlier: 6.401A pdb=" N VAL w 255 " --> pdb=" O LYS w 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 250 through 255' Processing helix chain 'w' and resid 265 through 280 Processing helix chain 'w' and resid 295 through 315 Proline residue: w 303 - end of helix removed outlier: 3.523A pdb=" N TYR w 312 " --> pdb=" O ALA w 308 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N PHE w 313 " --> pdb=" O MET w 309 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ARG w 314 " --> pdb=" O ALA w 310 " (cutoff:3.500A) Processing helix chain 'w' and resid 326 through 342 removed outlier: 3.589A pdb=" N GLN w 330 " --> pdb=" O ASP w 326 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL w 332 " --> pdb=" O SER w 328 " (cutoff:3.500A) Processing helix chain 'w' and resid 353 through 365 removed outlier: 3.591A pdb=" N HIS w 358 " --> pdb=" O VAL w 354 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N LEU w 361 " --> pdb=" O LEU w 357 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG w 364 " --> pdb=" O ARG w 360 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ALA w 365 " --> pdb=" O LEU w 361 " (cutoff:3.500A) Processing helix chain 'w' and resid 392 through 403 removed outlier: 5.483A pdb=" N ASP w 403 " --> pdb=" O ILE w 399 " (cutoff:3.500A) Processing helix chain 'w' and resid 409 through 416 removed outlier: 3.567A pdb=" N TYR w 414 " --> pdb=" O THR w 410 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N LYS w 415 " --> pdb=" O GLU w 411 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N GLY w 416 " --> pdb=" O LEU w 412 " (cutoff:3.500A) Processing helix chain 'w' and resid 431 through 436 removed outlier: 4.390A pdb=" N GLN w 435 " --> pdb=" O GLY w 431 " (cutoff:3.500A) removed outlier: 6.029A pdb=" N PHE w 436 " --> pdb=" O SER w 432 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 431 through 436' Processing helix chain 'w' and resid 437 through 455 removed outlier: 6.102A pdb=" N GLN w 441 " --> pdb=" O PRO w 437 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N VAL w 442 " --> pdb=" O GLY w 438 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLY w 444 " --> pdb=" O LYS w 440 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N THR w 445 " --> pdb=" O GLN w 441 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU w 448 " --> pdb=" O GLY w 444 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N GLU w 455 " --> pdb=" O ALA w 451 " (cutoff:3.500A) Processing helix chain 'w' and resid 467 through 485 removed outlier: 5.296A pdb=" N GLN w 471 " --> pdb=" O ASP w 467 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N TYR w 472 " --> pdb=" O ALA w 468 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N VAL w 473 " --> pdb=" O ALA w 469 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU w 482 " --> pdb=" O ALA w 478 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS w 485 " --> pdb=" O THR w 481 " (cutoff:3.500A) Processing helix chain 'w' and resid 493 through 506 removed outlier: 3.737A pdb=" N ALA w 500 " --> pdb=" O ARG w 496 " (cutoff:3.500A) Processing helix chain 'w' and resid 516 through 528 removed outlier: 3.983A pdb=" N GLU w 522 " --> pdb=" O VAL w 518 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLN w 527 " --> pdb=" O ALA w 523 " (cutoff:3.500A) removed outlier: 4.197A pdb=" N VAL w 528 " --> pdb=" O VAL w 524 " (cutoff:3.500A) Processing helix chain 'w' and resid 529 through 540 removed outlier: 4.435A pdb=" N PHE w 533 " --> pdb=" O ASN w 529 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS w 534 " --> pdb=" O PRO w 530 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ILE w 535 " --> pdb=" O ALA w 531 " (cutoff:3.500A) Processing helix chain 'w' and resid 543 through 557 removed outlier: 3.794A pdb=" N HIS w 549 " --> pdb=" O ALA w 545 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG w 555 " --> pdb=" O LYS w 551 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS w 556 " --> pdb=" O ALA w 552 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL w 557 " --> pdb=" O GLU w 553 " (cutoff:3.500A) Processing helix chain 'X' and resid 164 through 170 Processing helix chain 'X' and resid 188 through 205 removed outlier: 3.529A pdb=" N ILE X 193 " --> pdb=" O LYS X 189 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA X 201 " --> pdb=" O ILE X 197 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS X 202 " --> pdb=" O ASN X 198 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ALA X 203 " --> pdb=" O ASN X 199 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY X 205 " --> pdb=" O ALA X 201 " (cutoff:3.500A) Processing helix chain 'X' and resid 216 through 231 Processing helix chain 'X' and resid 254 through 274 removed outlier: 4.965A pdb=" N ALA X 262 " --> pdb=" O ARG X 258 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N LEU X 263 " --> pdb=" O ALA X 259 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL X 268 " --> pdb=" O THR X 264 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N PHE X 272 " --> pdb=" O VAL X 268 " (cutoff:3.500A) Processing helix chain 'X' and resid 286 through 302 removed outlier: 4.230A pdb=" N PHE X 290 " --> pdb=" O ASN X 286 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR X 291 " --> pdb=" O ILE X 287 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA X 299 " --> pdb=" O SER X 295 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N LEU X 300 " --> pdb=" O GLU X 296 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY X 302 " --> pdb=" O SER X 298 " (cutoff:3.500A) Processing helix chain 'X' and resid 313 through 326 removed outlier: 3.549A pdb=" N LEU X 321 " --> pdb=" O ASP X 317 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG X 324 " --> pdb=" O GLY X 320 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ILE X 325 " --> pdb=" O LEU X 321 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N THR X 326 " --> pdb=" O GLN X 322 " (cutoff:3.500A) Processing helix chain 'X' and resid 348 through 358 removed outlier: 3.654A pdb=" N THR X 354 " --> pdb=" O ALA X 350 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE X 355 " --> pdb=" O PRO X 351 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ALA X 356 " --> pdb=" O ALA X 352 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N HIS X 357 " --> pdb=" O THR X 353 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU X 358 " --> pdb=" O THR X 354 " (cutoff:3.500A) Processing helix chain 'X' and resid 365 through 372 removed outlier: 3.558A pdb=" N ALA X 369 " --> pdb=" O SER X 365 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLY X 372 " --> pdb=" O ILE X 368 " (cutoff:3.500A) Processing helix chain 'X' and resid 388 through 393 Processing helix chain 'X' and resid 394 through 420 removed outlier: 4.711A pdb=" N ASP X 415 " --> pdb=" O LYS X 411 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N ILE X 416 " --> pdb=" O ASN X 412 " (cutoff:3.500A) Processing helix chain 'X' and resid 421 through 426 removed outlier: 4.580A pdb=" N LEU X 425 " --> pdb=" O GLY X 421 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N SER X 426 " --> pdb=" O MET X 422 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 421 through 426' Processing helix chain 'X' and resid 427 through 445 removed outlier: 4.087A pdb=" N SER X 444 " --> pdb=" O GLN X 440 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N GLN X 445 " --> pdb=" O ARG X 441 " (cutoff:3.500A) Processing helix chain 'X' and resid 447 through 455 removed outlier: 5.593A pdb=" N VAL X 452 " --> pdb=" O GLN X 448 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N PHE X 453 " --> pdb=" O VAL X 449 " (cutoff:3.500A) Processing helix chain 'X' and resid 462 through 476 Processing helix chain 'X' and resid 482 through 488 removed outlier: 4.239A pdb=" N PHE X 486 " --> pdb=" O PRO X 482 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N TYR X 487 " --> pdb=" O GLU X 483 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N MET X 488 " --> pdb=" O MET X 484 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 482 through 488' Processing helix chain 'X' and resid 491 through 509 removed outlier: 3.803A pdb=" N LYS X 496 " --> pdb=" O ILE X 492 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS X 501 " --> pdb=" O GLU X 497 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA X 507 " --> pdb=" O ALA X 503 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ARG X 509 " --> pdb=" O ASP X 505 " (cutoff:3.500A) Processing helix chain 'X' and resid 526 through 534 removed outlier: 3.675A pdb=" N LEU X 530 " --> pdb=" O SER X 526 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL X 531 " --> pdb=" O LEU X 527 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N SER X 532 " --> pdb=" O ASP X 528 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU X 533 " --> pdb=" O LYS X 529 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ILE X 534 " --> pdb=" O LEU X 530 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 526 through 534' Processing helix chain 'x' and resid 164 through 170 Processing helix chain 'x' and resid 188 through 205 removed outlier: 3.529A pdb=" N ILE x 193 " --> pdb=" O LYS x 189 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA x 201 " --> pdb=" O ILE x 197 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LYS x 202 " --> pdb=" O ASN x 198 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ALA x 203 " --> pdb=" O ASN x 199 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY x 205 " --> pdb=" O ALA x 201 " (cutoff:3.500A) Processing helix chain 'x' and resid 216 through 231 Processing helix chain 'x' and resid 254 through 274 removed outlier: 4.965A pdb=" N ALA x 262 " --> pdb=" O ARG x 258 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N LEU x 263 " --> pdb=" O ALA x 259 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL x 268 " --> pdb=" O THR x 264 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N PHE x 272 " --> pdb=" O VAL x 268 " (cutoff:3.500A) Processing helix chain 'x' and resid 286 through 302 removed outlier: 4.230A pdb=" N PHE x 290 " --> pdb=" O ASN x 286 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N THR x 291 " --> pdb=" O ILE x 287 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ALA x 299 " --> pdb=" O SER x 295 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N LEU x 300 " --> pdb=" O GLU x 296 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N GLY x 302 " --> pdb=" O SER x 298 " (cutoff:3.500A) Processing helix chain 'x' and resid 313 through 326 removed outlier: 3.549A pdb=" N LEU x 321 " --> pdb=" O ASP x 317 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N ARG x 324 " --> pdb=" O GLY x 320 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ILE x 325 " --> pdb=" O LEU x 321 " (cutoff:3.500A) removed outlier: 4.809A pdb=" N THR x 326 " --> pdb=" O GLN x 322 " (cutoff:3.500A) Processing helix chain 'x' and resid 348 through 358 removed outlier: 3.654A pdb=" N THR x 354 " --> pdb=" O ALA x 350 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N PHE x 355 " --> pdb=" O PRO x 351 " (cutoff:3.500A) removed outlier: 4.735A pdb=" N ALA x 356 " --> pdb=" O ALA x 352 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N HIS x 357 " --> pdb=" O THR x 353 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N LEU x 358 " --> pdb=" O THR x 354 " (cutoff:3.500A) Processing helix chain 'x' and resid 365 through 372 removed outlier: 3.558A pdb=" N ALA x 369 " --> pdb=" O SER x 365 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N GLY x 372 " --> pdb=" O ILE x 368 " (cutoff:3.500A) Processing helix chain 'x' and resid 388 through 393 Processing helix chain 'x' and resid 394 through 420 removed outlier: 4.711A pdb=" N ASP x 415 " --> pdb=" O LYS x 411 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N ILE x 416 " --> pdb=" O ASN x 412 " (cutoff:3.500A) Processing helix chain 'x' and resid 421 through 426 removed outlier: 4.580A pdb=" N LEU x 425 " --> pdb=" O GLY x 421 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N SER x 426 " --> pdb=" O MET x 422 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 421 through 426' Processing helix chain 'x' and resid 427 through 445 removed outlier: 4.087A pdb=" N SER x 444 " --> pdb=" O GLN x 440 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N GLN x 445 " --> pdb=" O ARG x 441 " (cutoff:3.500A) Processing helix chain 'x' and resid 447 through 455 removed outlier: 5.593A pdb=" N VAL x 452 " --> pdb=" O GLN x 448 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N PHE x 453 " --> pdb=" O VAL x 449 " (cutoff:3.500A) Processing helix chain 'x' and resid 462 through 476 Processing helix chain 'x' and resid 482 through 488 removed outlier: 4.239A pdb=" N PHE x 486 " --> pdb=" O PRO x 482 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N TYR x 487 " --> pdb=" O GLU x 483 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N MET x 488 " --> pdb=" O MET x 484 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 482 through 488' Processing helix chain 'x' and resid 491 through 509 removed outlier: 3.803A pdb=" N LYS x 496 " --> pdb=" O ILE x 492 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LYS x 501 " --> pdb=" O GLU x 497 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA x 507 " --> pdb=" O ALA x 503 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ARG x 509 " --> pdb=" O ASP x 505 " (cutoff:3.500A) Processing helix chain 'x' and resid 526 through 534 removed outlier: 3.675A pdb=" N LEU x 530 " --> pdb=" O SER x 526 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL x 531 " --> pdb=" O LEU x 527 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N SER x 532 " --> pdb=" O ASP x 528 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLU x 533 " --> pdb=" O LYS x 529 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N ILE x 534 " --> pdb=" O LEU x 530 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 526 through 534' Processing helix chain 'Y' and resid 114 through 119 removed outlier: 4.172A pdb=" N LEU Y 118 " --> pdb=" O GLY Y 114 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N GLY Y 119 " --> pdb=" O ARG Y 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 114 through 119' Processing helix chain 'Y' and resid 164 through 170 Processing helix chain 'Y' and resid 188 through 204 removed outlier: 4.495A pdb=" N LYS Y 202 " --> pdb=" O ASN Y 198 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N ALA Y 203 " --> pdb=" O ASN Y 199 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N HIS Y 204 " --> pdb=" O VAL Y 200 " (cutoff:3.500A) Processing helix chain 'Y' and resid 216 through 231 removed outlier: 3.523A pdb=" N GLY Y 231 " --> pdb=" O MET Y 227 " (cutoff:3.500A) Processing helix chain 'Y' and resid 254 through 274 removed outlier: 3.831A pdb=" N ARG Y 260 " --> pdb=" O GLY Y 256 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ALA Y 262 " --> pdb=" O ARG Y 258 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LEU Y 263 " --> pdb=" O ALA Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 286 through 302 removed outlier: 4.213A pdb=" N PHE Y 290 " --> pdb=" O ASN Y 286 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR Y 291 " --> pdb=" O ILE Y 287 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL Y 297 " --> pdb=" O ALA Y 293 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ALA Y 299 " --> pdb=" O SER Y 295 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N LEU Y 300 " --> pdb=" O GLU Y 296 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY Y 302 " --> pdb=" O SER Y 298 " (cutoff:3.500A) Processing helix chain 'Y' and resid 313 through 326 removed outlier: 3.560A pdb=" N LEU Y 321 " --> pdb=" O ASP Y 317 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ARG Y 324 " --> pdb=" O GLY Y 320 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE Y 325 " --> pdb=" O LEU Y 321 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N THR Y 326 " --> pdb=" O GLN Y 322 " (cutoff:3.500A) Processing helix chain 'Y' and resid 348 through 358 removed outlier: 3.672A pdb=" N THR Y 354 " --> pdb=" O ALA Y 350 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ALA Y 356 " --> pdb=" O ALA Y 352 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N HIS Y 357 " --> pdb=" O THR Y 353 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU Y 358 " --> pdb=" O THR Y 354 " (cutoff:3.500A) Processing helix chain 'Y' and resid 365 through 372 removed outlier: 3.693A pdb=" N LEU Y 371 " --> pdb=" O SER Y 367 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY Y 372 " --> pdb=" O ILE Y 368 " (cutoff:3.500A) Processing helix chain 'Y' and resid 388 through 393 Processing helix chain 'Y' and resid 394 through 417 removed outlier: 4.225A pdb=" N VAL Y 399 " --> pdb=" O GLU Y 395 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASP Y 415 " --> pdb=" O LYS Y 411 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILE Y 416 " --> pdb=" O ASN Y 412 " (cutoff:3.500A) Processing helix chain 'Y' and resid 426 through 445 removed outlier: 5.760A pdb=" N LYS Y 430 " --> pdb=" O SER Y 426 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU Y 431 " --> pdb=" O GLU Y 427 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER Y 444 " --> pdb=" O GLN Y 440 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N GLN Y 445 " --> pdb=" O ARG Y 441 " (cutoff:3.500A) Processing helix chain 'Y' and resid 450 through 455 removed outlier: 4.364A pdb=" N GLY Y 455 " --> pdb=" O GLU Y 451 " (cutoff:3.500A) Processing helix chain 'Y' and resid 462 through 476 Processing helix chain 'Y' and resid 482 through 488 removed outlier: 4.337A pdb=" N PHE Y 486 " --> pdb=" O PRO Y 482 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N TYR Y 487 " --> pdb=" O GLU Y 483 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N MET Y 488 " --> pdb=" O MET Y 484 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 482 through 488' Processing helix chain 'Y' and resid 491 through 514 removed outlier: 3.775A pdb=" N LYS Y 501 " --> pdb=" O GLU Y 497 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ALA Y 507 " --> pdb=" O ALA Y 503 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ARG Y 509 " --> pdb=" O ASP Y 505 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N LYS Y 510 " --> pdb=" O ILE Y 506 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N GLU Y 511 " --> pdb=" O ALA Y 507 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ALA Y 512 " --> pdb=" O SER Y 508 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ASP Y 513 " --> pdb=" O ARG Y 509 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ASN Y 514 " --> pdb=" O LYS Y 510 " (cutoff:3.500A) Processing helix chain 'Y' and resid 526 through 534 removed outlier: 3.580A pdb=" N LEU Y 530 " --> pdb=" O SER Y 526 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLU Y 533 " --> pdb=" O LYS Y 529 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ILE Y 534 " --> pdb=" O LEU Y 530 " (cutoff:3.500A) Processing helix chain 'Y' and resid 544 through 556 removed outlier: 5.077A pdb=" N SER Y 556 " --> pdb=" O GLU Y 552 " (cutoff:3.500A) Processing helix chain 'y' and resid 114 through 119 removed outlier: 4.172A pdb=" N LEU y 118 " --> pdb=" O GLY y 114 " (cutoff:3.500A) removed outlier: 5.813A pdb=" N GLY y 119 " --> pdb=" O ARG y 115 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 114 through 119' Processing helix chain 'y' and resid 164 through 170 Processing helix chain 'y' and resid 188 through 204 removed outlier: 4.495A pdb=" N LYS y 202 " --> pdb=" O ASN y 198 " (cutoff:3.500A) removed outlier: 5.817A pdb=" N ALA y 203 " --> pdb=" O ASN y 199 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N HIS y 204 " --> pdb=" O VAL y 200 " (cutoff:3.500A) Processing helix chain 'y' and resid 216 through 231 removed outlier: 3.523A pdb=" N GLY y 231 " --> pdb=" O MET y 227 " (cutoff:3.500A) Processing helix chain 'y' and resid 254 through 274 removed outlier: 3.831A pdb=" N ARG y 260 " --> pdb=" O GLY y 256 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ALA y 262 " --> pdb=" O ARG y 258 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LEU y 263 " --> pdb=" O ALA y 259 " (cutoff:3.500A) Processing helix chain 'y' and resid 286 through 302 removed outlier: 4.213A pdb=" N PHE y 290 " --> pdb=" O ASN y 286 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR y 291 " --> pdb=" O ILE y 287 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL y 297 " --> pdb=" O ALA y 293 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N ALA y 299 " --> pdb=" O SER y 295 " (cutoff:3.500A) removed outlier: 5.512A pdb=" N LEU y 300 " --> pdb=" O GLU y 296 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY y 302 " --> pdb=" O SER y 298 " (cutoff:3.500A) Processing helix chain 'y' and resid 313 through 326 removed outlier: 3.560A pdb=" N LEU y 321 " --> pdb=" O ASP y 317 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N ARG y 324 " --> pdb=" O GLY y 320 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N ILE y 325 " --> pdb=" O LEU y 321 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N THR y 326 " --> pdb=" O GLN y 322 " (cutoff:3.500A) Processing helix chain 'y' and resid 348 through 358 removed outlier: 3.672A pdb=" N THR y 354 " --> pdb=" O ALA y 350 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ALA y 356 " --> pdb=" O ALA y 352 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N HIS y 357 " --> pdb=" O THR y 353 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N LEU y 358 " --> pdb=" O THR y 354 " (cutoff:3.500A) Processing helix chain 'y' and resid 365 through 372 removed outlier: 3.693A pdb=" N LEU y 371 " --> pdb=" O SER y 367 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N GLY y 372 " --> pdb=" O ILE y 368 " (cutoff:3.500A) Processing helix chain 'y' and resid 388 through 393 Processing helix chain 'y' and resid 394 through 417 removed outlier: 4.225A pdb=" N VAL y 399 " --> pdb=" O GLU y 395 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ASP y 415 " --> pdb=" O LYS y 411 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N ILE y 416 " --> pdb=" O ASN y 412 " (cutoff:3.500A) Processing helix chain 'y' and resid 426 through 445 removed outlier: 5.760A pdb=" N LYS y 430 " --> pdb=" O SER y 426 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N LEU y 431 " --> pdb=" O GLU y 427 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N SER y 444 " --> pdb=" O GLN y 440 " (cutoff:3.500A) removed outlier: 5.331A pdb=" N GLN y 445 " --> pdb=" O ARG y 441 " (cutoff:3.500A) Processing helix chain 'y' and resid 450 through 455 removed outlier: 4.364A pdb=" N GLY y 455 " --> pdb=" O GLU y 451 " (cutoff:3.500A) Processing helix chain 'y' and resid 462 through 476 Processing helix chain 'y' and resid 482 through 488 removed outlier: 4.337A pdb=" N PHE y 486 " --> pdb=" O PRO y 482 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N TYR y 487 " --> pdb=" O GLU y 483 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N MET y 488 " --> pdb=" O MET y 484 " (cutoff:3.500A) No H-bonds generated for 'chain 'y' and resid 482 through 488' Processing helix chain 'y' and resid 491 through 514 removed outlier: 3.775A pdb=" N LYS y 501 " --> pdb=" O GLU y 497 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ALA y 507 " --> pdb=" O ALA y 503 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ARG y 509 " --> pdb=" O ASP y 505 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N LYS y 510 " --> pdb=" O ILE y 506 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N GLU y 511 " --> pdb=" O ALA y 507 " (cutoff:3.500A) removed outlier: 5.772A pdb=" N ALA y 512 " --> pdb=" O SER y 508 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ASP y 513 " --> pdb=" O ARG y 509 " (cutoff:3.500A) removed outlier: 4.991A pdb=" N ASN y 514 " --> pdb=" O LYS y 510 " (cutoff:3.500A) Processing helix chain 'y' and resid 526 through 534 removed outlier: 3.580A pdb=" N LEU y 530 " --> pdb=" O SER y 526 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N GLU y 533 " --> pdb=" O LYS y 529 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ILE y 534 " --> pdb=" O LEU y 530 " (cutoff:3.500A) Processing helix chain 'y' and resid 544 through 556 removed outlier: 5.077A pdb=" N SER y 556 " --> pdb=" O GLU y 552 " (cutoff:3.500A) Processing helix chain 'Z' and resid 149 through 154 removed outlier: 5.743A pdb=" N SER Z 154 " --> pdb=" O PHE Z 150 " (cutoff:3.500A) Processing helix chain 'Z' and resid 164 through 170 Processing helix chain 'Z' and resid 188 through 203 Processing helix chain 'Z' and resid 216 through 231 Processing helix chain 'Z' and resid 254 through 274 removed outlier: 4.477A pdb=" N ALA Z 262 " --> pdb=" O ARG Z 258 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N LEU Z 263 " --> pdb=" O ALA Z 259 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE Z 272 " --> pdb=" O VAL Z 268 " (cutoff:3.500A) Processing helix chain 'Z' and resid 286 through 302 removed outlier: 3.589A pdb=" N PHE Z 290 " --> pdb=" O ASN Z 286 " (cutoff:3.500A) Processing helix chain 'Z' and resid 313 through 326 removed outlier: 3.860A pdb=" N LEU Z 321 " --> pdb=" O ASP Z 317 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ARG Z 324 " --> pdb=" O GLY Z 320 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE Z 325 " --> pdb=" O LEU Z 321 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N THR Z 326 " --> pdb=" O GLN Z 322 " (cutoff:3.500A) Processing helix chain 'Z' and resid 348 through 359 removed outlier: 3.627A pdb=" N ALA Z 356 " --> pdb=" O ALA Z 352 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N HIS Z 357 " --> pdb=" O THR Z 353 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N ASP Z 359 " --> pdb=" O PHE Z 355 " (cutoff:3.500A) Processing helix chain 'Z' and resid 365 through 372 removed outlier: 3.739A pdb=" N LEU Z 371 " --> pdb=" O SER Z 367 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLY Z 372 " --> pdb=" O ILE Z 368 " (cutoff:3.500A) Processing helix chain 'Z' and resid 388 through 393 removed outlier: 3.519A pdb=" N ILE Z 392 " --> pdb=" O ASN Z 388 " (cutoff:3.500A) Processing helix chain 'Z' and resid 394 through 420 removed outlier: 3.816A pdb=" N VAL Z 399 " --> pdb=" O GLU Z 395 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LEU Z 413 " --> pdb=" O ASP Z 409 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN Z 414 " --> pdb=" O TYR Z 410 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ASP Z 415 " --> pdb=" O LYS Z 411 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ILE Z 416 " --> pdb=" O ASN Z 412 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA Z 418 " --> pdb=" O GLN Z 414 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ILE Z 419 " --> pdb=" O ASP Z 415 " (cutoff:3.500A) Processing helix chain 'Z' and resid 426 through 444 removed outlier: 3.500A pdb=" N LYS Z 438 " --> pdb=" O ALA Z 434 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N PHE Z 442 " --> pdb=" O LYS Z 438 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N SER Z 444 " --> pdb=" O GLN Z 440 " (cutoff:3.500A) Processing helix chain 'Z' and resid 447 through 452 removed outlier: 3.538A pdb=" N GLU Z 451 " --> pdb=" O PHE Z 447 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N VAL Z 452 " --> pdb=" O GLN Z 448 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 447 through 452' Processing helix chain 'Z' and resid 462 through 476 removed outlier: 3.687A pdb=" N GLY Z 472 " --> pdb=" O SER Z 468 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL Z 473 " --> pdb=" O GLY Z 469 " (cutoff:3.500A) Processing helix chain 'Z' and resid 482 through 488 removed outlier: 3.906A pdb=" N PHE Z 486 " --> pdb=" O PRO Z 482 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYR Z 487 " --> pdb=" O GLU Z 483 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N MET Z 488 " --> pdb=" O MET Z 484 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 482 through 488' Processing helix chain 'Z' and resid 491 through 509 removed outlier: 3.914A pdb=" N LYS Z 496 " --> pdb=" O ILE Z 492 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU Z 497 " --> pdb=" O LYS Z 493 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LYS Z 501 " --> pdb=" O GLU Z 497 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE Z 506 " --> pdb=" O MET Z 502 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALA Z 507 " --> pdb=" O ALA Z 503 " (cutoff:3.500A) Processing helix chain 'Z' and resid 526 through 534 removed outlier: 3.888A pdb=" N SER Z 532 " --> pdb=" O ASP Z 528 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU Z 533 " --> pdb=" O LYS Z 529 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE Z 534 " --> pdb=" O LEU Z 530 " (cutoff:3.500A) Processing helix chain 'z' and resid 149 through 154 removed outlier: 5.743A pdb=" N SER z 154 " --> pdb=" O PHE z 150 " (cutoff:3.500A) Processing helix chain 'z' and resid 164 through 170 Processing helix chain 'z' and resid 188 through 203 Processing helix chain 'z' and resid 216 through 231 Processing helix chain 'z' and resid 254 through 274 removed outlier: 4.477A pdb=" N ALA z 262 " --> pdb=" O ARG z 258 " (cutoff:3.500A) removed outlier: 5.048A pdb=" N LEU z 263 " --> pdb=" O ALA z 259 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE z 272 " --> pdb=" O VAL z 268 " (cutoff:3.500A) Processing helix chain 'z' and resid 286 through 302 removed outlier: 3.589A pdb=" N PHE z 290 " --> pdb=" O ASN z 286 " (cutoff:3.500A) Processing helix chain 'z' and resid 313 through 326 removed outlier: 3.860A pdb=" N LEU z 321 " --> pdb=" O ASP z 317 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ARG z 324 " --> pdb=" O GLY z 320 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE z 325 " --> pdb=" O LEU z 321 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N THR z 326 " --> pdb=" O GLN z 322 " (cutoff:3.500A) Processing helix chain 'z' and resid 348 through 359 removed outlier: 3.627A pdb=" N ALA z 356 " --> pdb=" O ALA z 352 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N HIS z 357 " --> pdb=" O THR z 353 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N ASP z 359 " --> pdb=" O PHE z 355 " (cutoff:3.500A) Processing helix chain 'z' and resid 365 through 372 removed outlier: 3.739A pdb=" N LEU z 371 " --> pdb=" O SER z 367 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N GLY z 372 " --> pdb=" O ILE z 368 " (cutoff:3.500A) Processing helix chain 'z' and resid 388 through 393 removed outlier: 3.519A pdb=" N ILE z 392 " --> pdb=" O ASN z 388 " (cutoff:3.500A) Processing helix chain 'z' and resid 394 through 420 removed outlier: 3.816A pdb=" N VAL z 399 " --> pdb=" O GLU z 395 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LEU z 413 " --> pdb=" O ASP z 409 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLN z 414 " --> pdb=" O TYR z 410 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ASP z 415 " --> pdb=" O LYS z 411 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N ILE z 416 " --> pdb=" O ASN z 412 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA z 418 " --> pdb=" O GLN z 414 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ILE z 419 " --> pdb=" O ASP z 415 " (cutoff:3.500A) Processing helix chain 'z' and resid 426 through 444 removed outlier: 3.500A pdb=" N LYS z 438 " --> pdb=" O ALA z 434 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N PHE z 442 " --> pdb=" O LYS z 438 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N SER z 444 " --> pdb=" O GLN z 440 " (cutoff:3.500A) Processing helix chain 'z' and resid 447 through 452 removed outlier: 3.538A pdb=" N GLU z 451 " --> pdb=" O PHE z 447 " (cutoff:3.500A) removed outlier: 5.170A pdb=" N VAL z 452 " --> pdb=" O GLN z 448 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 447 through 452' Processing helix chain 'z' and resid 462 through 476 removed outlier: 3.687A pdb=" N GLY z 472 " --> pdb=" O SER z 468 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL z 473 " --> pdb=" O GLY z 469 " (cutoff:3.500A) Processing helix chain 'z' and resid 482 through 488 removed outlier: 3.906A pdb=" N PHE z 486 " --> pdb=" O PRO z 482 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N TYR z 487 " --> pdb=" O GLU z 483 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N MET z 488 " --> pdb=" O MET z 484 " (cutoff:3.500A) No H-bonds generated for 'chain 'z' and resid 482 through 488' Processing helix chain 'z' and resid 491 through 509 removed outlier: 3.914A pdb=" N LYS z 496 " --> pdb=" O ILE z 492 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU z 497 " --> pdb=" O LYS z 493 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N LYS z 501 " --> pdb=" O GLU z 497 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE z 506 " --> pdb=" O MET z 502 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ALA z 507 " --> pdb=" O ALA z 503 " (cutoff:3.500A) Processing helix chain 'z' and resid 526 through 534 removed outlier: 3.888A pdb=" N SER z 532 " --> pdb=" O ASP z 528 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLU z 533 " --> pdb=" O LYS z 529 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ILE z 534 " --> pdb=" O LEU z 530 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain '2' and resid 368 through 372 removed outlier: 4.457A pdb=" N ILE 2 368 " --> pdb=" O VAL 2 379 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'N' and resid 368 through 372 removed outlier: 4.457A pdb=" N ILE N 368 " --> pdb=" O VAL N 379 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain '7' and resid 36 through 41 Processing sheet with id= 4, first strand: chain 'c' and resid 36 through 41 Processing sheet with id= 5, first strand: chain 'P' and resid 183 through 190 removed outlier: 6.961A pdb=" N CYS P 154 " --> pdb=" O VAL P 185 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN P 187 " --> pdb=" O CYS P 154 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE P 198 " --> pdb=" O MET P 209 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'q' and resid 183 through 190 removed outlier: 6.961A pdb=" N CYS q 154 " --> pdb=" O VAL q 185 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLN q 187 " --> pdb=" O CYS q 154 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N PHE q 198 " --> pdb=" O MET q 209 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'Q' and resid 46 through 50 removed outlier: 3.520A pdb=" N PHE Q 47 " --> pdb=" O TYR Q 63 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'r' and resid 46 through 50 removed outlier: 3.520A pdb=" N PHE r 47 " --> pdb=" O TYR r 63 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'R' and resid 71 through 75 removed outlier: 3.999A pdb=" N VAL R 141 " --> pdb=" O HIS R 137 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU R 111 " --> pdb=" O GLY R 132 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'R' and resid 96 through 101 removed outlier: 3.794A pdb=" N THR R 88 " --> pdb=" O HIS R 119 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N VAL R 115 " --> pdb=" O PRO R 92 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N GLU R 123 " --> pdb=" O SER R 120 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 's' and resid 71 through 75 removed outlier: 3.999A pdb=" N VAL s 141 " --> pdb=" O HIS s 137 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N LEU s 111 " --> pdb=" O GLY s 132 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 's' and resid 96 through 101 removed outlier: 3.794A pdb=" N THR s 88 " --> pdb=" O HIS s 119 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N VAL s 115 " --> pdb=" O PRO s 92 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N GLU s 123 " --> pdb=" O SER s 120 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'S' and resid 136 through 142 removed outlier: 5.333A pdb=" N ASN S 195 " --> pdb=" O VAL S 105 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N GLN S 188 " --> pdb=" O SER S 212 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS S 204 " --> pdb=" O LYS S 196 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N SER S 202 " --> pdb=" O ARG S 198 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 't' and resid 136 through 142 removed outlier: 5.333A pdb=" N ASN t 195 " --> pdb=" O VAL t 105 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N GLN t 188 " --> pdb=" O SER t 212 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LYS t 204 " --> pdb=" O LYS t 196 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N SER t 202 " --> pdb=" O ARG t 198 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'T' and resid 83 through 87 removed outlier: 7.212A pdb=" N HIS T 83 " --> pdb=" O TYR T 145 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N TYR T 145 " --> pdb=" O HIS T 83 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N GLY T 85 " --> pdb=" O LEU T 143 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU T 143 " --> pdb=" O GLY T 85 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N VAL T 87 " --> pdb=" O GLY T 141 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N LEU T 108 " --> pdb=" O THR T 147 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU T 107 " --> pdb=" O ALA T 119 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL T 115 " --> pdb=" O PHE T 111 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS T 116 " --> pdb=" O PHE T 132 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N GLY T 128 " --> pdb=" O LEU T 120 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'T' and resid 152 through 156 Processing sheet with id= 17, first strand: chain 'T' and resid 161 through 165 removed outlier: 4.159A pdb=" N ARG T 162 " --> pdb=" O THR T 285 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N TYR T 284 " --> pdb=" O VAL T 255 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'T' and resid 377 through 385 removed outlier: 4.218A pdb=" N GLN T 219 " --> pdb=" O LEU T 377 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY T 404 " --> pdb=" O ARG T 220 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU T 222 " --> pdb=" O GLY T 404 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ASP T 226 " --> pdb=" O LEU T 408 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'u' and resid 83 through 87 removed outlier: 7.212A pdb=" N HIS u 83 " --> pdb=" O TYR u 145 " (cutoff:3.500A) removed outlier: 4.719A pdb=" N TYR u 145 " --> pdb=" O HIS u 83 " (cutoff:3.500A) removed outlier: 6.293A pdb=" N GLY u 85 " --> pdb=" O LEU u 143 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LEU u 143 " --> pdb=" O GLY u 85 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N VAL u 87 " --> pdb=" O GLY u 141 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N LEU u 108 " --> pdb=" O THR u 147 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N GLU u 107 " --> pdb=" O ALA u 119 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N VAL u 115 " --> pdb=" O PHE u 111 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N LYS u 116 " --> pdb=" O PHE u 132 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N GLY u 128 " --> pdb=" O LEU u 120 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'u' and resid 152 through 156 Processing sheet with id= 21, first strand: chain 'u' and resid 161 through 165 removed outlier: 4.159A pdb=" N ARG u 162 " --> pdb=" O THR u 285 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N TYR u 284 " --> pdb=" O VAL u 255 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'u' and resid 377 through 385 removed outlier: 4.218A pdb=" N GLN u 219 " --> pdb=" O LEU u 377 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY u 404 " --> pdb=" O ARG u 220 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU u 222 " --> pdb=" O GLY u 404 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ASP u 226 " --> pdb=" O LEU u 408 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'U' and resid 84 through 87 removed outlier: 4.611A pdb=" N ASP U 142 " --> pdb=" O VAL U 87 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'U' and resid 94 through 98 removed outlier: 6.700A pdb=" N GLY U 128 " --> pdb=" O LEU U 120 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LYS U 116 " --> pdb=" O PHE U 132 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N GLU U 107 " --> pdb=" O ALA U 119 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'U' and resid 152 through 156 Processing sheet with id= 26, first strand: chain 'U' and resid 161 through 165 removed outlier: 4.029A pdb=" N ARG U 162 " --> pdb=" O THR U 285 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N TYR U 284 " --> pdb=" O VAL U 255 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'U' and resid 377 through 385 removed outlier: 4.485A pdb=" N GLN U 219 " --> pdb=" O LEU U 377 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY U 404 " --> pdb=" O ARG U 220 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASP U 226 " --> pdb=" O LEU U 408 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'v' and resid 84 through 87 removed outlier: 4.611A pdb=" N ASP v 142 " --> pdb=" O VAL v 87 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'v' and resid 94 through 98 removed outlier: 6.700A pdb=" N GLY v 128 " --> pdb=" O LEU v 120 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N LYS v 116 " --> pdb=" O PHE v 132 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N GLU v 107 " --> pdb=" O ALA v 119 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'v' and resid 152 through 156 Processing sheet with id= 31, first strand: chain 'v' and resid 161 through 165 removed outlier: 4.029A pdb=" N ARG v 162 " --> pdb=" O THR v 285 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N TYR v 284 " --> pdb=" O VAL v 255 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'v' and resid 377 through 385 removed outlier: 4.485A pdb=" N GLN v 219 " --> pdb=" O LEU v 377 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLY v 404 " --> pdb=" O ARG v 220 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASP v 226 " --> pdb=" O LEU v 408 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'V' and resid 84 through 87 removed outlier: 4.473A pdb=" N ASP V 142 " --> pdb=" O VAL V 87 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'V' and resid 93 through 98 removed outlier: 6.499A pdb=" N GLY V 93 " --> pdb=" O VAL V 131 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N GLY V 128 " --> pdb=" O LEU V 120 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N LYS V 116 " --> pdb=" O PHE V 132 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N VAL V 115 " --> pdb=" O PHE V 111 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU V 107 " --> pdb=" O ALA V 119 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'V' and resid 152 through 156 Processing sheet with id= 36, first strand: chain 'V' and resid 161 through 165 removed outlier: 4.243A pdb=" N ARG V 162 " --> pdb=" O THR V 285 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'V' and resid 221 through 225 removed outlier: 3.530A pdb=" N LEU V 222 " --> pdb=" O GLY V 404 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'w' and resid 84 through 87 removed outlier: 4.473A pdb=" N ASP w 142 " --> pdb=" O VAL w 87 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'w' and resid 93 through 98 removed outlier: 6.499A pdb=" N GLY w 93 " --> pdb=" O VAL w 131 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N GLY w 128 " --> pdb=" O LEU w 120 " (cutoff:3.500A) removed outlier: 5.368A pdb=" N LYS w 116 " --> pdb=" O PHE w 132 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N VAL w 115 " --> pdb=" O PHE w 111 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU w 107 " --> pdb=" O ALA w 119 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'w' and resid 152 through 156 Processing sheet with id= 41, first strand: chain 'w' and resid 161 through 165 removed outlier: 4.243A pdb=" N ARG w 162 " --> pdb=" O THR w 285 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'w' and resid 221 through 225 removed outlier: 3.530A pdb=" N LEU w 222 " --> pdb=" O GLY w 404 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'X' and resid 109 through 113 removed outlier: 7.535A pdb=" N ILE X 109 " --> pdb=" O ILE X 143 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'X' and resid 119 through 122 removed outlier: 4.470A pdb=" N ARG X 120 " --> pdb=" O CYS X 244 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LYS X 243 " --> pdb=" O GLY X 206 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLY X 177 " --> pdb=" O ILE X 333 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLY X 184 " --> pdb=" O LEU X 364 " (cutoff:3.500A) removed outlier: 8.992A pdb=" N ASP X 359 " --> pdb=" O ARG X 385 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'X' and resid 38 through 41 removed outlier: 6.595A pdb=" N ASP X 49 " --> pdb=" O SER X 41 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASN X 83 " --> pdb=" O PHE X 52 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG X 86 " --> pdb=" O ALA X 77 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N VAL X 73 " --> pdb=" O MET X 90 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N LEU X 72 " --> pdb=" O VAL X 65 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N SER X 61 " --> pdb=" O VAL X 76 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N SER X 62 " --> pdb=" O THR X 105 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LYS X 101 " --> pdb=" O GLU X 66 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'X' and resid 37 through 40 removed outlier: 4.341A pdb=" N GLN X 100 " --> pdb=" O VAL X 40 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'x' and resid 109 through 113 removed outlier: 7.535A pdb=" N ILE x 109 " --> pdb=" O ILE x 143 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'x' and resid 119 through 122 removed outlier: 4.470A pdb=" N ARG x 120 " --> pdb=" O CYS x 244 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LYS x 243 " --> pdb=" O GLY x 206 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N GLY x 177 " --> pdb=" O ILE x 333 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLY x 184 " --> pdb=" O LEU x 364 " (cutoff:3.500A) removed outlier: 8.992A pdb=" N ASP x 359 " --> pdb=" O ARG x 385 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'x' and resid 38 through 41 removed outlier: 6.595A pdb=" N ASP x 49 " --> pdb=" O SER x 41 " (cutoff:3.500A) removed outlier: 5.527A pdb=" N ASN x 83 " --> pdb=" O PHE x 52 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N ARG x 86 " --> pdb=" O ALA x 77 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N VAL x 73 " --> pdb=" O MET x 90 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N LEU x 72 " --> pdb=" O VAL x 65 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N SER x 61 " --> pdb=" O VAL x 76 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N SER x 62 " --> pdb=" O THR x 105 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N LYS x 101 " --> pdb=" O GLU x 66 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'x' and resid 37 through 40 removed outlier: 4.341A pdb=" N GLN x 100 " --> pdb=" O VAL x 40 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'Y' and resid 109 through 113 removed outlier: 7.365A pdb=" N ILE Y 109 " --> pdb=" O ILE Y 143 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'Y' and resid 243 through 249 removed outlier: 6.694A pdb=" N LYS Y 243 " --> pdb=" O GLY Y 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL Y 213 " --> pdb=" O ASP Y 285 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER Y 332 " --> pdb=" O GLN Y 278 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLY Y 177 " --> pdb=" O ILE Y 333 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N GLY Y 184 " --> pdb=" O LEU Y 364 " (cutoff:3.500A) removed outlier: 8.825A pdb=" N ASP Y 359 " --> pdb=" O ARG Y 385 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N VAL Y 363 " --> pdb=" O ASP Y 381 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N ASP Y 381 " --> pdb=" O VAL Y 363 " (cutoff:3.500A) Processing sheet with id= 53, first strand: chain 'Y' and resid 38 through 41 removed outlier: 6.390A pdb=" N ASP Y 49 " --> pdb=" O SER Y 41 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N ASN Y 83 " --> pdb=" O PHE Y 52 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ARG Y 86 " --> pdb=" O ALA Y 77 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N VAL Y 73 " --> pdb=" O MET Y 90 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N LEU Y 72 " --> pdb=" O VAL Y 65 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N SER Y 61 " --> pdb=" O VAL Y 76 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N SER Y 62 " --> pdb=" O THR Y 105 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'Y' and resid 37 through 40 removed outlier: 4.460A pdb=" N GLN Y 100 " --> pdb=" O VAL Y 40 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'y' and resid 109 through 113 removed outlier: 7.365A pdb=" N ILE y 109 " --> pdb=" O ILE y 143 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'y' and resid 243 through 249 removed outlier: 6.694A pdb=" N LYS y 243 " --> pdb=" O GLY y 206 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N VAL y 213 " --> pdb=" O ASP y 285 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N SER y 332 " --> pdb=" O GLN y 278 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N GLY y 177 " --> pdb=" O ILE y 333 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N GLY y 184 " --> pdb=" O LEU y 364 " (cutoff:3.500A) removed outlier: 8.825A pdb=" N ASP y 359 " --> pdb=" O ARG y 385 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N VAL y 363 " --> pdb=" O ASP y 381 " (cutoff:3.500A) removed outlier: 6.077A pdb=" N ASP y 381 " --> pdb=" O VAL y 363 " (cutoff:3.500A) Processing sheet with id= 57, first strand: chain 'y' and resid 38 through 41 removed outlier: 6.390A pdb=" N ASP y 49 " --> pdb=" O SER y 41 " (cutoff:3.500A) removed outlier: 5.484A pdb=" N ASN y 83 " --> pdb=" O PHE y 52 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N ARG y 86 " --> pdb=" O ALA y 77 " (cutoff:3.500A) removed outlier: 6.163A pdb=" N VAL y 73 " --> pdb=" O MET y 90 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N LEU y 72 " --> pdb=" O VAL y 65 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N SER y 61 " --> pdb=" O VAL y 76 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N SER y 62 " --> pdb=" O THR y 105 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'y' and resid 37 through 40 removed outlier: 4.460A pdb=" N GLN y 100 " --> pdb=" O VAL y 40 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'Z' and resid 109 through 113 removed outlier: 7.180A pdb=" N ILE Z 109 " --> pdb=" O ILE Z 143 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'Z' and resid 119 through 123 removed outlier: 4.476A pdb=" N ARG Z 120 " --> pdb=" O CYS Z 244 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N LYS Z 243 " --> pdb=" O GLY Z 206 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N PHE Z 207 " --> pdb=" O ASP Z 279 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL Z 284 " --> pdb=" O VAL Z 336 " (cutoff:3.500A) Processing sheet with id= 61, first strand: chain 'Z' and resid 179 through 183 removed outlier: 3.628A pdb=" N LEU Z 364 " --> pdb=" O PHE Z 182 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'Z' and resid 559 through 562 removed outlier: 4.286A pdb=" N LYS Z 566 " --> pdb=" O ASN Z 562 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'Z' and resid 38 through 41 removed outlier: 6.374A pdb=" N ASP Z 49 " --> pdb=" O SER Z 41 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ARG Z 86 " --> pdb=" O ALA Z 77 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N VAL Z 73 " --> pdb=" O MET Z 90 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N LEU Z 72 " --> pdb=" O VAL Z 65 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N SER Z 61 " --> pdb=" O VAL Z 76 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER Z 62 " --> pdb=" O THR Z 105 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LYS Z 101 " --> pdb=" O GLU Z 66 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'Z' and resid 37 through 40 removed outlier: 4.535A pdb=" N GLN Z 100 " --> pdb=" O VAL Z 40 " (cutoff:3.500A) Processing sheet with id= 65, first strand: chain 'z' and resid 109 through 113 removed outlier: 7.180A pdb=" N ILE z 109 " --> pdb=" O ILE z 143 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'z' and resid 119 through 123 removed outlier: 4.476A pdb=" N ARG z 120 " --> pdb=" O CYS z 244 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N LYS z 243 " --> pdb=" O GLY z 206 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N PHE z 207 " --> pdb=" O ASP z 279 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL z 284 " --> pdb=" O VAL z 336 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'z' and resid 179 through 183 removed outlier: 3.628A pdb=" N LEU z 364 " --> pdb=" O PHE z 182 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'z' and resid 559 through 562 removed outlier: 4.286A pdb=" N LYS z 566 " --> pdb=" O ASN z 562 " (cutoff:3.500A) Processing sheet with id= 69, first strand: chain 'z' and resid 38 through 41 removed outlier: 6.374A pdb=" N ASP z 49 " --> pdb=" O SER z 41 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ARG z 86 " --> pdb=" O ALA z 77 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N VAL z 73 " --> pdb=" O MET z 90 " (cutoff:3.500A) removed outlier: 5.079A pdb=" N LEU z 72 " --> pdb=" O VAL z 65 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N SER z 61 " --> pdb=" O VAL z 76 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER z 62 " --> pdb=" O THR z 105 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LYS z 101 " --> pdb=" O GLU z 66 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'z' and resid 37 through 40 removed outlier: 4.535A pdb=" N GLN z 100 " --> pdb=" O VAL z 40 " (cutoff:3.500A) 5692 hydrogen bonds defined for protein. 17022 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 43.90 Time building geometry restraints manager: 32.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.32: 22922 1.32 - 1.45: 23414 1.45 - 1.57: 62486 1.57 - 1.69: 42 1.69 - 1.81: 508 Bond restraints: 109372 Sorted by residual: bond pdb=" C4 ATP U1001 " pdb=" C5 ATP U1001 " ideal model delta sigma weight residual 1.388 1.456 -0.068 1.00e-02 1.00e+04 4.59e+01 bond pdb=" C4 ATP v1001 " pdb=" C5 ATP v1001 " ideal model delta sigma weight residual 1.388 1.456 -0.068 1.00e-02 1.00e+04 4.59e+01 bond pdb=" C4 ATP V1000 " pdb=" C5 ATP V1000 " ideal model delta sigma weight residual 1.388 1.455 -0.067 1.00e-02 1.00e+04 4.47e+01 bond pdb=" C4 ATP w1000 " pdb=" C5 ATP w1000 " ideal model delta sigma weight residual 1.388 1.455 -0.067 1.00e-02 1.00e+04 4.47e+01 bond pdb=" C4 ATP T1001 " pdb=" C5 ATP T1001 " ideal model delta sigma weight residual 1.388 1.452 -0.064 1.00e-02 1.00e+04 4.08e+01 ... (remaining 109367 not shown) Histogram of bond angle deviations from ideal: 95.72 - 103.77: 1506 103.77 - 111.81: 50540 111.81 - 119.85: 48354 119.85 - 127.90: 47142 127.90 - 135.94: 780 Bond angle restraints: 148322 Sorted by residual: angle pdb=" PB ATP w1000 " pdb=" O3B ATP w1000 " pdb=" PG ATP w1000 " ideal model delta sigma weight residual 139.87 123.33 16.54 1.00e+00 1.00e+00 2.74e+02 angle pdb=" PB ATP V1000 " pdb=" O3B ATP V1000 " pdb=" PG ATP V1000 " ideal model delta sigma weight residual 139.87 123.33 16.54 1.00e+00 1.00e+00 2.74e+02 angle pdb=" PB ATP U1001 " pdb=" O3B ATP U1001 " pdb=" PG ATP U1001 " ideal model delta sigma weight residual 139.87 126.34 13.53 1.00e+00 1.00e+00 1.83e+02 angle pdb=" PB ATP v1001 " pdb=" O3B ATP v1001 " pdb=" PG ATP v1001 " ideal model delta sigma weight residual 139.87 126.34 13.53 1.00e+00 1.00e+00 1.83e+02 angle pdb=" PA ATP u1001 " pdb=" O3A ATP u1001 " pdb=" PB ATP u1001 " ideal model delta sigma weight residual 136.83 123.72 13.11 1.00e+00 1.00e+00 1.72e+02 ... (remaining 148317 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 32.42: 64384 32.42 - 64.85: 1540 64.85 - 97.27: 120 97.27 - 129.69: 2 129.69 - 162.12: 4 Dihedral angle restraints: 66050 sinusoidal: 25334 harmonic: 40716 Sorted by residual: dihedral pdb=" CA ALA X 307 " pdb=" C ALA X 307 " pdb=" N VAL X 308 " pdb=" CA VAL X 308 " ideal model delta harmonic sigma weight residual -180.00 -122.79 -57.21 0 5.00e+00 4.00e-02 1.31e+02 dihedral pdb=" CA ALA x 307 " pdb=" C ALA x 307 " pdb=" N VAL x 308 " pdb=" CA VAL x 308 " ideal model delta harmonic sigma weight residual 180.00 -122.79 -57.21 0 5.00e+00 4.00e-02 1.31e+02 dihedral pdb=" CA ALA Z 307 " pdb=" C ALA Z 307 " pdb=" N VAL Z 308 " pdb=" CA VAL Z 308 " ideal model delta harmonic sigma weight residual -180.00 -123.32 -56.68 0 5.00e+00 4.00e-02 1.29e+02 ... (remaining 66047 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.088: 14376 0.088 - 0.177: 2744 0.177 - 0.265: 226 0.265 - 0.354: 24 0.354 - 0.442: 8 Chirality restraints: 17378 Sorted by residual: chirality pdb=" CB VAL v 180 " pdb=" CA VAL v 180 " pdb=" CG1 VAL v 180 " pdb=" CG2 VAL v 180 " both_signs ideal model delta sigma weight residual False -2.63 -2.19 -0.44 2.00e-01 2.50e+01 4.88e+00 chirality pdb=" CB VAL U 180 " pdb=" CA VAL U 180 " pdb=" CG1 VAL U 180 " pdb=" CG2 VAL U 180 " both_signs ideal model delta sigma weight residual False -2.63 -2.19 -0.44 2.00e-01 2.50e+01 4.88e+00 chirality pdb=" CB VAL u 180 " pdb=" CA VAL u 180 " pdb=" CG1 VAL u 180 " pdb=" CG2 VAL u 180 " both_signs ideal model delta sigma weight residual False -2.63 -2.21 -0.42 2.00e-01 2.50e+01 4.45e+00 ... (remaining 17375 not shown) Planarity restraints: 19020 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA Y 503 " 0.030 2.00e-02 2.50e+03 5.92e-02 3.50e+01 pdb=" C ALA Y 503 " -0.102 2.00e-02 2.50e+03 pdb=" O ALA Y 503 " 0.038 2.00e-02 2.50e+03 pdb=" N LYS Y 504 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA y 503 " 0.030 2.00e-02 2.50e+03 5.92e-02 3.50e+01 pdb=" C ALA y 503 " -0.102 2.00e-02 2.50e+03 pdb=" O ALA y 503 " 0.038 2.00e-02 2.50e+03 pdb=" N LYS y 504 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU a 31 " 0.058 5.00e-02 4.00e+02 8.55e-02 1.17e+01 pdb=" N PRO a 32 " -0.148 5.00e-02 4.00e+02 pdb=" CA PRO a 32 " 0.043 5.00e-02 4.00e+02 pdb=" CD PRO a 32 " 0.048 5.00e-02 4.00e+02 ... (remaining 19017 not shown) Histogram of nonbonded interaction distances: 0.78 - 1.60: 4 1.60 - 2.43: 424 2.43 - 3.25: 107849 3.25 - 4.08: 280383 4.08 - 4.90: 539553 Warning: very small nonbonded interaction distances. Nonbonded interactions: 928213 Sorted by model distance: nonbonded pdb=" CD1 ILE 8 77 " pdb=" CD2 HIS K 79 " model vdw 0.776 3.680 nonbonded pdb=" CD2 HIS 0 79 " pdb=" CD1 ILE d 77 " model vdw 0.776 3.680 nonbonded pdb=" CD1 ILE 8 77 " pdb=" CG HIS K 79 " model vdw 1.539 3.680 nonbonded pdb=" CG HIS 0 79 " pdb=" CD1 ILE d 77 " model vdw 1.539 3.680 nonbonded pdb=" CD1 ILE 8 77 " pdb=" NE2 HIS K 79 " model vdw 1.675 3.540 ... (remaining 928208 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain 'K' } ncs_group { reference = chain '1' selection = chain 'L' } ncs_group { reference = chain '2' selection = chain 'N' } ncs_group { reference = chain '3' selection = chain 'O' } ncs_group { reference = chain '4' selection = chain 'W' } ncs_group { reference = chain '5' selection = chain 'a' } ncs_group { reference = chain '6' selection = chain 'b' } ncs_group { reference = chain '7' selection = chain 'c' } ncs_group { reference = chain '8' selection = chain 'd' } ncs_group { reference = chain '9' selection = chain 'e' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' } ncs_group { reference = chain 'M' selection = chain 'p' } ncs_group { reference = chain 'P' selection = chain 'q' } ncs_group { reference = chain 'Q' selection = chain 'r' } ncs_group { reference = chain 'R' selection = chain 's' } ncs_group { reference = chain 'S' selection = chain 't' } ncs_group { reference = (chain 'T' and (resid 43 through 562 or resid 1001 through 1002)) selection = (chain 'U' and (resid 43 through 561 or (resid 562 and (name N or name CA or nam \ e C or name O or name CB )) or resid 1001 through 1002)) selection = (chain 'V' and (resid 43 through 561 or (resid 562 and (name N or name CA or nam \ e C or name O or name CB )) or resid 1000 through 1001)) selection = (chain 'u' and (resid 43 through 562 or resid 1001 through 1002)) selection = (chain 'v' and (resid 43 through 561 or (resid 562 and (name N or name CA or nam \ e C or name O or name CB )) or resid 1001 through 1002)) selection = (chain 'w' and (resid 43 through 561 or (resid 562 and (name N or name CA or nam \ e C or name O or name CB )) or resid 1000 through 1001)) } ncs_group { reference = (chain 'X' and resid 37 through 556) selection = (chain 'Y' and resid 37 through 556) selection = (chain 'Z' and resid 37 through 556) selection = (chain 'x' and resid 37 through 556) selection = (chain 'y' and resid 37 through 556) selection = (chain 'z' and resid 37 through 556) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.690 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.050 Extract box with map and model: 26.100 Check model and map are aligned: 1.190 Set scattering table: 0.740 Process input model: 255.070 Find NCS groups from input model: 6.440 Set up NCS constraints: 1.230 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 305.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 0.144 109372 Z= 0.934 Angle : 1.115 16.539 148322 Z= 0.619 Chirality : 0.069 0.442 17378 Planarity : 0.008 0.086 19020 Dihedral : 14.326 162.116 39878 Min Nonbonded Distance : 0.776 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.73 % Favored : 95.03 % Rotamer: Outliers : 0.69 % Allowed : 6.71 % Favored : 92.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -5.13 (0.05), residues: 14076 helix: -4.32 (0.03), residues: 7702 sheet: -1.38 (0.13), residues: 1314 loop : -1.98 (0.08), residues: 5060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP s 37 HIS 0.017 0.003 HIS y 79 PHE 0.042 0.003 PHE R 74 TYR 0.027 0.003 TYR 4 211 ARG 0.019 0.001 ARG 3 242 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2040 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 1962 time to evaluate : 9.057 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 34 ARG cc_start: 0.8177 (ptt-90) cc_final: 0.7867 (ptt-90) REVERT: 0 40 LYS cc_start: 0.9036 (ttpt) cc_final: 0.8789 (ttmt) REVERT: 1 24 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8704 (pp) REVERT: 1 34 GLU cc_start: 0.7943 (pm20) cc_final: 0.7716 (pm20) REVERT: 1 49 GLU cc_start: 0.7387 (mt-10) cc_final: 0.7182 (mt-10) REVERT: 1 232 LYS cc_start: 0.8297 (ptmm) cc_final: 0.8040 (ptmt) REVERT: 1 496 GLU cc_start: 0.8059 (mt-10) cc_final: 0.7839 (mt-10) REVERT: 1 606 ASN cc_start: 0.7910 (m110) cc_final: 0.7707 (m-40) REVERT: 2 263 LYS cc_start: 0.8099 (mmtm) cc_final: 0.7852 (mmmt) REVERT: 2 394 LYS cc_start: 0.8760 (pttp) cc_final: 0.8349 (mppt) REVERT: 3 151 ASN cc_start: 0.8745 (t0) cc_final: 0.8477 (t0) REVERT: 3 218 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7881 (mt-10) REVERT: 3 229 ASN cc_start: 0.9375 (m110) cc_final: 0.9027 (m-40) REVERT: 3 314 GLU cc_start: 0.7545 (pm20) cc_final: 0.7324 (pm20) REVERT: 4 13 TYR cc_start: 0.8955 (OUTLIER) cc_final: 0.7979 (t80) REVERT: 4 120 LYS cc_start: 0.8536 (tmmt) cc_final: 0.8132 (tmtm) REVERT: 4 232 ARG cc_start: 0.8185 (ttm110) cc_final: 0.7943 (mtp180) REVERT: 7 38 ASN cc_start: 0.7999 (t0) cc_final: 0.7537 (t0) REVERT: 7 49 THR cc_start: 0.8395 (m) cc_final: 0.7970 (p) REVERT: 7 56 LYS cc_start: 0.8140 (mtmm) cc_final: 0.7538 (mtpt) REVERT: A 61 MET cc_start: 0.7870 (mmt) cc_final: 0.7603 (mmm) REVERT: B 97 LYS cc_start: 0.8475 (mmtt) cc_final: 0.8107 (mttm) REVERT: D 116 PHE cc_start: 0.7771 (m-10) cc_final: 0.7519 (m-10) REVERT: E 102 TYR cc_start: 0.7672 (m-10) cc_final: 0.7370 (m-10) REVERT: H 61 MET cc_start: 0.7523 (mmt) cc_final: 0.7134 (mmp) REVERT: J 115 LEU cc_start: 0.7506 (mt) cc_final: 0.7297 (mm) REVERT: M 168 MET cc_start: 0.8078 (mmp) cc_final: 0.7798 (mmp) REVERT: M 274 THR cc_start: 0.8296 (p) cc_final: 0.7983 (t) REVERT: Q 10 ARG cc_start: 0.7479 (tpp-160) cc_final: 0.7150 (mmt180) REVERT: S 62 MET cc_start: 0.7601 (ptp) cc_final: 0.7401 (ptt) REVERT: S 186 ASN cc_start: 0.7858 (p0) cc_final: 0.7535 (p0) REVERT: S 244 ARG cc_start: 0.7996 (tpp-160) cc_final: 0.7534 (ttp80) REVERT: S 295 LYS cc_start: 0.8614 (mttm) cc_final: 0.8380 (mttm) REVERT: T 92 ASP cc_start: 0.8128 (m-30) cc_final: 0.7928 (m-30) REVERT: T 101 LYS cc_start: 0.8165 (tptt) cc_final: 0.7867 (mmmt) REVERT: T 179 ASN cc_start: 0.8305 (t0) cc_final: 0.7844 (t0) REVERT: T 199 ARG cc_start: 0.7768 (mmm160) cc_final: 0.7178 (pmm-80) REVERT: T 287 MET cc_start: 0.8574 (tpt) cc_final: 0.8325 (mmm) REVERT: T 384 GLU cc_start: 0.8281 (tt0) cc_final: 0.7685 (tt0) REVERT: T 471 GLN cc_start: 0.7611 (tm-30) cc_final: 0.7377 (tm-30) REVERT: T 487 LYS cc_start: 0.7892 (mtpp) cc_final: 0.7186 (ttmt) REVERT: T 539 ASN cc_start: 0.8507 (m110) cc_final: 0.8174 (m-40) REVERT: T 555 ARG cc_start: 0.6819 (mtt-85) cc_final: 0.6308 (mtt90) REVERT: T 556 LYS cc_start: 0.7580 (mtmt) cc_final: 0.7304 (mtmm) REVERT: U 427 VAL cc_start: 0.8379 (OUTLIER) cc_final: 0.8151 (m) REVERT: U 448 LEU cc_start: 0.7722 (tp) cc_final: 0.7477 (tm) REVERT: U 511 LYS cc_start: 0.8193 (mmmm) cc_final: 0.7885 (ptpt) REVERT: U 535 ILE cc_start: 0.8702 (OUTLIER) cc_final: 0.8346 (mm) REVERT: U 539 ASN cc_start: 0.9009 (m110) cc_final: 0.8780 (m-40) REVERT: V 50 LYS cc_start: 0.8485 (ttmt) cc_final: 0.8083 (tmmt) REVERT: V 61 HIS cc_start: 0.8182 (t70) cc_final: 0.7403 (m170) REVERT: V 64 GLN cc_start: 0.8321 (mt0) cc_final: 0.8066 (mm-40) REVERT: V 199 ARG cc_start: 0.7782 (mmt180) cc_final: 0.7324 (mtm110) REVERT: V 227 ARG cc_start: 0.8406 (ptt90) cc_final: 0.8133 (ptm-80) REVERT: V 515 GLN cc_start: 0.6806 (pp30) cc_final: 0.6443 (tm130) REVERT: X 51 ARG cc_start: 0.8642 (ttm-80) cc_final: 0.8422 (ttt90) REVERT: X 158 GLU cc_start: 0.7802 (pm20) cc_final: 0.7482 (pm20) REVERT: X 383 THR cc_start: 0.8985 (m) cc_final: 0.8578 (p) REVERT: X 411 LYS cc_start: 0.8391 (ttmt) cc_final: 0.8167 (ttmm) REVERT: X 448 GLN cc_start: 0.7957 (mt0) cc_final: 0.7546 (mp10) REVERT: X 471 GLN cc_start: 0.7673 (tt0) cc_final: 0.7443 (tt0) REVERT: X 550 LYS cc_start: 0.7910 (ptpp) cc_final: 0.7540 (pptt) REVERT: Y 80 MET cc_start: 0.8049 (mmm) cc_final: 0.7799 (mmm) REVERT: Y 437 ARG cc_start: 0.7562 (mtt-85) cc_final: 0.7198 (mtm180) REVERT: Y 539 ILE cc_start: 0.7076 (pt) cc_final: 0.6858 (mt) REVERT: Z 122 MET cc_start: 0.8597 (ttp) cc_final: 0.8388 (ttm) REVERT: Z 429 ASP cc_start: 0.6909 (m-30) cc_final: 0.6704 (m-30) REVERT: Z 493 LYS cc_start: 0.7414 (mtmm) cc_final: 0.7183 (mttt) REVERT: K 40 LYS cc_start: 0.9002 (ttpt) cc_final: 0.8777 (ttmt) REVERT: L 24 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8700 (pp) REVERT: L 34 GLU cc_start: 0.7969 (pm20) cc_final: 0.7737 (pm20) REVERT: L 49 GLU cc_start: 0.7390 (mt-10) cc_final: 0.7185 (mt-10) REVERT: L 204 VAL cc_start: 0.7084 (t) cc_final: 0.6626 (m) REVERT: L 232 LYS cc_start: 0.8308 (ptmm) cc_final: 0.8049 (ptmt) REVERT: L 452 GLU cc_start: 0.7763 (tm-30) cc_final: 0.7550 (tm-30) REVERT: N 263 LYS cc_start: 0.8139 (mmtm) cc_final: 0.7890 (mmmm) REVERT: N 394 LYS cc_start: 0.8786 (pttp) cc_final: 0.8369 (mppt) REVERT: O 122 VAL cc_start: 0.8257 (m) cc_final: 0.7892 (t) REVERT: O 126 GLU cc_start: 0.8112 (mp0) cc_final: 0.7851 (mp0) REVERT: O 229 ASN cc_start: 0.9362 (m110) cc_final: 0.9101 (m-40) REVERT: O 314 GLU cc_start: 0.7510 (pm20) cc_final: 0.7281 (pm20) REVERT: W 13 TYR cc_start: 0.8970 (OUTLIER) cc_final: 0.7997 (t80) REVERT: W 232 ARG cc_start: 0.8200 (ttm110) cc_final: 0.7955 (mtp180) REVERT: a 49 LYS cc_start: 0.8376 (tttm) cc_final: 0.8171 (tmtp) REVERT: c 38 ASN cc_start: 0.8013 (t0) cc_final: 0.7524 (t0) REVERT: c 49 THR cc_start: 0.8456 (m) cc_final: 0.8038 (p) REVERT: c 56 LYS cc_start: 0.8160 (mtmm) cc_final: 0.7556 (mtpt) REVERT: f 92 ASN cc_start: 0.8378 (p0) cc_final: 0.8090 (p0) REVERT: g 97 LYS cc_start: 0.8479 (mmtt) cc_final: 0.8079 (mttm) REVERT: g 98 GLN cc_start: 0.7916 (tt0) cc_final: 0.6980 (tt0) REVERT: g 102 TYR cc_start: 0.8729 (m-10) cc_final: 0.8415 (m-80) REVERT: h 102 TYR cc_start: 0.8699 (m-10) cc_final: 0.8110 (m-80) REVERT: i 116 PHE cc_start: 0.8055 (m-10) cc_final: 0.7813 (m-80) REVERT: j 60 LYS cc_start: 0.8089 (mtmt) cc_final: 0.7616 (mttm) REVERT: j 102 TYR cc_start: 0.8030 (m-10) cc_final: 0.7609 (m-10) REVERT: l 92 ASN cc_start: 0.7597 (OUTLIER) cc_final: 0.7143 (p0) REVERT: m 61 MET cc_start: 0.7962 (mmt) cc_final: 0.7449 (mmp) REVERT: m 107 PHE cc_start: 0.8138 (t80) cc_final: 0.7885 (t80) REVERT: o 66 CYS cc_start: 0.8301 (m) cc_final: 0.7851 (m) REVERT: p 168 MET cc_start: 0.8102 (mmp) cc_final: 0.7812 (mmp) REVERT: p 274 THR cc_start: 0.8140 (p) cc_final: 0.7897 (t) REVERT: q 93 ASP cc_start: 0.8214 (t70) cc_final: 0.7974 (t0) REVERT: q 112 SER cc_start: 0.7965 (p) cc_final: 0.7733 (p) REVERT: q 157 ILE cc_start: 0.8297 (mt) cc_final: 0.8033 (mp) REVERT: q 198 PHE cc_start: 0.8524 (p90) cc_final: 0.8321 (p90) REVERT: r 10 ARG cc_start: 0.7632 (tpp-160) cc_final: 0.7196 (mmt180) REVERT: t 186 ASN cc_start: 0.7689 (p0) cc_final: 0.7429 (p0) REVERT: t 244 ARG cc_start: 0.8027 (tpp-160) cc_final: 0.7463 (ttp80) REVERT: t 275 GLU cc_start: 0.7209 (tm-30) cc_final: 0.6954 (tm-30) REVERT: t 279 LYS cc_start: 0.7925 (mtmt) cc_final: 0.7693 (mtpp) REVERT: u 92 ASP cc_start: 0.8115 (m-30) cc_final: 0.7855 (m-30) REVERT: u 179 ASN cc_start: 0.8271 (t0) cc_final: 0.7730 (t0) REVERT: u 287 MET cc_start: 0.8524 (tpt) cc_final: 0.8221 (mmm) REVERT: u 471 GLN cc_start: 0.7682 (tm-30) cc_final: 0.7395 (tm-30) REVERT: u 487 LYS cc_start: 0.7868 (mtpp) cc_final: 0.7132 (ttmt) REVERT: u 508 PHE cc_start: 0.7979 (m-80) cc_final: 0.7750 (m-80) REVERT: u 539 ASN cc_start: 0.8580 (m110) cc_final: 0.8210 (m-40) REVERT: u 555 ARG cc_start: 0.6895 (mtt-85) cc_final: 0.6513 (mtt90) REVERT: u 556 LYS cc_start: 0.7667 (mtmt) cc_final: 0.7367 (mtmm) REVERT: v 77 TYR cc_start: 0.7984 (m-10) cc_final: 0.7700 (m-80) REVERT: v 200 GLU cc_start: 0.7856 (mt-10) cc_final: 0.7552 (mt-10) REVERT: v 511 LYS cc_start: 0.8386 (mmmm) cc_final: 0.8055 (ptpt) REVERT: v 518 VAL cc_start: 0.8288 (t) cc_final: 0.7900 (t) REVERT: w 50 LYS cc_start: 0.8386 (ttmt) cc_final: 0.8061 (tmmt) REVERT: w 61 HIS cc_start: 0.8040 (t70) cc_final: 0.7165 (m170) REVERT: w 70 VAL cc_start: 0.7295 (t) cc_final: 0.6829 (p) REVERT: w 118 MET cc_start: 0.8750 (ttp) cc_final: 0.8524 (ttm) REVERT: w 515 GLN cc_start: 0.6942 (pp30) cc_final: 0.6667 (tm130) REVERT: x 51 ARG cc_start: 0.8546 (ttm-80) cc_final: 0.8307 (ttt90) REVERT: x 411 LYS cc_start: 0.8301 (ttmt) cc_final: 0.8062 (tttt) REVERT: x 448 GLN cc_start: 0.7737 (mt0) cc_final: 0.7504 (mp10) REVERT: x 550 LYS cc_start: 0.8210 (ptpp) cc_final: 0.7822 (pptt) REVERT: y 80 MET cc_start: 0.7973 (mmm) cc_final: 0.7715 (mmm) REVERT: y 90 MET cc_start: 0.9300 (mmp) cc_final: 0.9076 (mmp) REVERT: y 101 LYS cc_start: 0.7971 (tppt) cc_final: 0.7761 (tttt) REVERT: y 226 GLU cc_start: 0.7770 (tp30) cc_final: 0.7528 (tp30) REVERT: y 409 ASP cc_start: 0.7405 (m-30) cc_final: 0.7040 (m-30) REVERT: y 437 ARG cc_start: 0.7663 (mtt-85) cc_final: 0.7299 (mtp85) REVERT: y 441 ARG cc_start: 0.7496 (mmt-90) cc_final: 0.7239 (mmt90) REVERT: y 484 MET cc_start: 0.7847 (mmm) cc_final: 0.7581 (tpt) REVERT: z 122 MET cc_start: 0.8420 (ttp) cc_final: 0.8173 (ttm) REVERT: z 427 GLU cc_start: 0.7513 (tp30) cc_final: 0.7177 (pp20) REVERT: z 535 LYS cc_start: 0.7905 (mttm) cc_final: 0.7173 (mmmt) outliers start: 78 outliers final: 30 residues processed: 2017 average time/residue: 1.6653 time to fit residues: 4672.1613 Evaluate side-chains 1299 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 1262 time to evaluate : 9.150 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 24 LEU Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 13 TYR Chi-restraints excluded: chain 4 residue 194 ASP Chi-restraints excluded: chain 5 residue 32 PRO Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 326 ASP Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 427 VAL Chi-restraints excluded: chain U residue 535 ILE Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 406 VAL Chi-restraints excluded: chain Y residue 452 VAL Chi-restraints excluded: chain L residue 24 LEU Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain W residue 13 TYR Chi-restraints excluded: chain W residue 194 ASP Chi-restraints excluded: chain a residue 32 PRO Chi-restraints excluded: chain l residue 92 ASN Chi-restraints excluded: chain p residue 110 LEU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain v residue 180 VAL Chi-restraints excluded: chain v residue 326 ASP Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 406 VAL Chi-restraints excluded: chain y residue 452 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 1178 optimal weight: 3.9990 chunk 1058 optimal weight: 0.0370 chunk 587 optimal weight: 0.4980 chunk 361 optimal weight: 1.9990 chunk 713 optimal weight: 0.3980 chunk 565 optimal weight: 2.9990 chunk 1094 optimal weight: 0.5980 chunk 423 optimal weight: 2.9990 chunk 665 optimal weight: 1.9990 chunk 814 optimal weight: 0.0000 chunk 1267 optimal weight: 0.8980 overall best weight: 0.3062 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 44 ASN 0 60 GLN 1 65 GLN 1 100 GLN 1 257 HIS 1 298 GLN 1 316 ASN 1 527 GLN 1 587 ASN 1 590 HIS 2 68 ASN 2 122 ASN 2 243 GLN 2 289 HIS ** 3 189 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 206 ASN 3 229 ASN 3 256 GLN 3 269 GLN 4 240 GLN 5 29 GLN 5 59 ASN 5 107 ASN 6 40 ASN 6 74 GLN ** 7 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 86 HIS 7 98 ASN 7 123 HIS 7 170 HIS 7 184 ASN 8 26 HIS 9 35 GLN A 94 ASN A 98 GLN B 94 ASN C 94 ASN C 98 GLN D 92 ASN F 98 GLN G 94 ASN H 94 ASN J 98 GLN M 108 ASN M 163 ASN ** P 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 223 ASN Q 40 GLN Q 46 HIS R 38 ASN R 73 ASN R 85 GLN R 110 GLN ** R 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 96 ASN ** S 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 188 GLN ** S 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 262 ASN T 64 GLN T 104 GLN T 134 ASN T 241 HIS T 264 GLN T 386 GLN T 435 GLN ** T 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 539 ASN U 246 ASN U 248 GLN U 319 HIS U 386 GLN ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 527 GLN U 529 ASN U 549 HIS ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 126 HIS V 139 HIS V 152 ASN V 244 ASN V 264 GLN V 271 GLN V 441 GLN V 486 GLN V 488 GLN V 497 GLN V 529 ASN V 539 ASN X 199 ASN X 278 GLN X 337 GLN X 408 GLN ** X 471 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 574 ASN Y 83 ASN Y 174 GLN Y 241 ASN Y 398 ASN Z 198 ASN Z 199 ASN Z 241 ASN Z 278 GLN Z 337 GLN Z 408 GLN Z 574 ASN K 60 GLN L 100 GLN L 257 HIS L 285 GLN L 298 GLN L 316 ASN L 365 GLN L 482 ASN L 527 GLN L 587 ASN L 590 HIS ** N 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 122 ASN N 243 GLN N 289 HIS ** N 380 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 189 HIS O 206 ASN O 229 ASN O 256 GLN O 269 GLN W 52 GLN W 135 ASN W 240 GLN a 29 GLN a 59 ASN a 107 ASN b 40 ASN b 74 GLN b 97 HIS ** c 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 86 HIS c 98 ASN c 123 HIS c 170 HIS c 184 ASN ** d 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 78 HIS e 35 GLN f 94 ASN ** f 98 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 92 ASN g 94 ASN h 94 ASN j 92 ASN k 98 GLN l 94 ASN m 94 ASN o 98 GLN p 108 ASN p 163 ASN r 21 ASN r 29 ASN r 46 HIS s 38 ASN s 73 ASN ** s 78 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** s 137 HIS ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 96 ASN t 159 GLN ** t 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 188 GLN ** t 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** t 262 ASN u 61 HIS u 64 GLN u 134 ASN u 140 GLN u 264 GLN u 435 GLN ** u 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 549 HIS v 83 HIS ** v 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 196 GLN v 246 ASN v 248 GLN v 319 HIS ** v 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 529 ASN ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 126 HIS w 139 HIS w 241 HIS w 244 ASN w 264 GLN ** w 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 441 GLN ** w 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 497 GLN w 515 GLN x 199 ASN x 278 GLN x 337 GLN x 408 GLN x 574 ASN y 42 GLN y 83 ASN y 241 ASN y 408 GLN z 198 ASN z 199 ASN z 241 ASN ** z 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 278 GLN z 294 ASN z 408 GLN z 574 ASN Total number of N/Q/H flips: 189 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7957 moved from start: 0.1900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.194 109372 Z= 0.350 Angle : 1.190 42.216 148322 Z= 0.604 Chirality : 0.067 2.410 17378 Planarity : 0.014 0.458 19020 Dihedral : 8.767 159.175 15393 Min Nonbonded Distance : 1.897 Molprobity Statistics. All-atom Clashscore : 12.39 Ramachandran Plot: Outliers : 0.72 % Allowed : 5.36 % Favored : 93.93 % Rotamer: Outliers : 4.57 % Allowed : 13.42 % Favored : 82.01 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.63 (0.06), residues: 14076 helix: -2.59 (0.05), residues: 7748 sheet: -1.52 (0.14), residues: 1272 loop : -1.99 (0.08), residues: 5056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.091 0.006 TRP q 58 HIS 0.084 0.004 HIS O 231 PHE 0.233 0.006 PHE u 407 TYR 0.170 0.007 TYR d 33 ARG 0.166 0.003 ARG t 198 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2078 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 515 poor density : 1563 time to evaluate : 8.989 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 24 LEU cc_start: 0.8854 (OUTLIER) cc_final: 0.8555 (pp) REVERT: 1 34 GLU cc_start: 0.7905 (pm20) cc_final: 0.7639 (pm20) REVERT: 1 49 GLU cc_start: 0.7142 (mt-10) cc_final: 0.6940 (mt-10) REVERT: 1 69 ASP cc_start: 0.7937 (m-30) cc_final: 0.7704 (m-30) REVERT: 1 232 LYS cc_start: 0.8367 (ptmm) cc_final: 0.7884 (pmtt) REVERT: 1 339 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7249 (tm-30) REVERT: 1 496 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7727 (mt-10) REVERT: 2 263 LYS cc_start: 0.7968 (mmtm) cc_final: 0.7764 (mmmt) REVERT: 2 394 LYS cc_start: 0.8636 (pttp) cc_final: 0.8274 (mppt) REVERT: 3 126 GLU cc_start: 0.8057 (mp0) cc_final: 0.7728 (mp0) REVERT: 4 120 LYS cc_start: 0.8354 (tmmt) cc_final: 0.8131 (tmtm) REVERT: 4 214 ASP cc_start: 0.8043 (m-30) cc_final: 0.7730 (m-30) REVERT: 4 255 ARG cc_start: 0.8200 (ttm170) cc_final: 0.7945 (mtp180) REVERT: 5 49 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.8091 (tttp) REVERT: 7 56 LYS cc_start: 0.8183 (mtmm) cc_final: 0.7611 (mtpt) REVERT: 9 14 TYR cc_start: 0.6456 (t80) cc_final: 0.6222 (t80) REVERT: B 59 SER cc_start: 0.8830 (t) cc_final: 0.8566 (p) REVERT: B 97 LYS cc_start: 0.8399 (mmtt) cc_final: 0.8046 (mttm) REVERT: C 98 GLN cc_start: 0.7060 (tt0) cc_final: 0.6832 (tt0) REVERT: C 102 TYR cc_start: 0.8543 (m-10) cc_final: 0.8177 (m-80) REVERT: E 102 TYR cc_start: 0.7791 (m-10) cc_final: 0.7448 (m-10) REVERT: F 61 MET cc_start: 0.6628 (mmp) cc_final: 0.6145 (tpp) REVERT: G 92 ASN cc_start: 0.7216 (OUTLIER) cc_final: 0.6556 (p0) REVERT: H 61 MET cc_start: 0.7825 (mmt) cc_final: 0.7487 (mmp) REVERT: H 81 MET cc_start: 0.6018 (OUTLIER) cc_final: 0.5692 (ttp) REVERT: I 81 MET cc_start: 0.7222 (ttp) cc_final: 0.7008 (ttp) REVERT: J 82 PHE cc_start: 0.8661 (m-80) cc_final: 0.8411 (m-80) REVERT: M 232 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.7215 (mtp180) REVERT: Q 52 TYR cc_start: 0.6416 (m-10) cc_final: 0.6168 (m-10) REVERT: S 62 MET cc_start: 0.7566 (ptp) cc_final: 0.7096 (mtm) REVERT: S 70 ASN cc_start: 0.7755 (OUTLIER) cc_final: 0.7493 (p0) REVERT: S 186 ASN cc_start: 0.7716 (p0) cc_final: 0.7335 (p0) REVERT: S 244 ARG cc_start: 0.7856 (tpp-160) cc_final: 0.7303 (ttp80) REVERT: S 284 MET cc_start: 0.8313 (ttm) cc_final: 0.8073 (mtp) REVERT: T 101 LYS cc_start: 0.7962 (tptt) cc_final: 0.7694 (mmmt) REVERT: T 179 ASN cc_start: 0.8203 (t0) cc_final: 0.7738 (t0) REVERT: T 199 ARG cc_start: 0.7678 (mmm160) cc_final: 0.7260 (pmm-80) REVERT: T 273 VAL cc_start: 0.8851 (m) cc_final: 0.8550 (t) REVERT: T 439 MET cc_start: 0.8645 (OUTLIER) cc_final: 0.8187 (tpp) REVERT: T 487 LYS cc_start: 0.7743 (mtpp) cc_final: 0.7123 (ttmt) REVERT: T 496 ARG cc_start: 0.7781 (mtt-85) cc_final: 0.7438 (mtt90) REVERT: T 539 ASN cc_start: 0.8567 (m-40) cc_final: 0.8239 (m-40) REVERT: T 555 ARG cc_start: 0.6727 (mtt-85) cc_final: 0.6342 (mtt90) REVERT: T 556 LYS cc_start: 0.7512 (mtmt) cc_final: 0.7208 (mtmm) REVERT: U 46 ASP cc_start: 0.6913 (OUTLIER) cc_final: 0.6302 (m-30) REVERT: U 445 THR cc_start: 0.8520 (m) cc_final: 0.8258 (p) REVERT: U 511 LYS cc_start: 0.8128 (mmmm) cc_final: 0.7857 (ptpt) REVERT: U 535 ILE cc_start: 0.8675 (OUTLIER) cc_final: 0.8419 (mm) REVERT: U 539 ASN cc_start: 0.8951 (m110) cc_final: 0.8652 (m-40) REVERT: V 50 LYS cc_start: 0.8426 (ttmt) cc_final: 0.8017 (tmmt) REVERT: V 61 HIS cc_start: 0.8036 (t70) cc_final: 0.7457 (m-70) REVERT: V 64 GLN cc_start: 0.8187 (mt0) cc_final: 0.7963 (mm-40) REVERT: V 199 ARG cc_start: 0.7759 (mmt180) cc_final: 0.7377 (mtm110) REVERT: V 474 LEU cc_start: 0.6867 (OUTLIER) cc_final: 0.6579 (tp) REVERT: V 515 GLN cc_start: 0.6830 (pp30) cc_final: 0.6459 (tm130) REVERT: X 90 MET cc_start: 0.8954 (mmp) cc_final: 0.8741 (mmp) REVERT: X 158 GLU cc_start: 0.7724 (pm20) cc_final: 0.7429 (pm20) REVERT: X 383 THR cc_start: 0.8965 (m) cc_final: 0.8705 (p) REVERT: X 385 ARG cc_start: 0.7722 (OUTLIER) cc_final: 0.7412 (mmt180) REVERT: X 448 GLN cc_start: 0.8043 (mt0) cc_final: 0.7626 (mp10) REVERT: X 550 LYS cc_start: 0.8097 (ptpp) cc_final: 0.7759 (pptt) REVERT: Y 80 MET cc_start: 0.7943 (mmm) cc_final: 0.7695 (mmm) REVERT: Y 149 GLU cc_start: 0.6107 (OUTLIER) cc_final: 0.5899 (mp0) REVERT: Y 437 ARG cc_start: 0.7116 (mtt-85) cc_final: 0.6897 (mmm160) REVERT: Y 488 MET cc_start: 0.8908 (mmt) cc_final: 0.8683 (mmt) REVERT: Z 368 ILE cc_start: 0.8691 (mp) cc_final: 0.8418 (mm) REVERT: K 40 LYS cc_start: 0.8905 (ttpt) cc_final: 0.8675 (ttmt) REVERT: L 24 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8634 (pp) REVERT: L 34 GLU cc_start: 0.7809 (pm20) cc_final: 0.7535 (pm20) REVERT: L 49 GLU cc_start: 0.7164 (mt-10) cc_final: 0.6937 (mt-10) REVERT: L 69 ASP cc_start: 0.8084 (m-30) cc_final: 0.7884 (m-30) REVERT: L 204 VAL cc_start: 0.7132 (t) cc_final: 0.6777 (m) REVERT: L 212 GLU cc_start: 0.7787 (pt0) cc_final: 0.7320 (pm20) REVERT: L 242 LYS cc_start: 0.8349 (OUTLIER) cc_final: 0.7987 (mptt) REVERT: L 581 GLU cc_start: 0.7754 (mt-10) cc_final: 0.7538 (mt-10) REVERT: N 61 TYR cc_start: 0.8109 (OUTLIER) cc_final: 0.7855 (m-80) REVERT: N 263 LYS cc_start: 0.8060 (mmtm) cc_final: 0.7837 (mmmt) REVERT: N 394 LYS cc_start: 0.8743 (pttp) cc_final: 0.8332 (mppt) REVERT: O 117 SER cc_start: 0.7823 (OUTLIER) cc_final: 0.7571 (p) REVERT: O 122 VAL cc_start: 0.7611 (m) cc_final: 0.6816 (t) REVERT: O 126 GLU cc_start: 0.8025 (mp0) cc_final: 0.7692 (mp0) REVERT: O 197 ASP cc_start: 0.8396 (m-30) cc_final: 0.8088 (m-30) REVERT: O 314 GLU cc_start: 0.7410 (pm20) cc_final: 0.7140 (pm20) REVERT: W 13 TYR cc_start: 0.8954 (OUTLIER) cc_final: 0.7880 (t80) REVERT: a 111 LYS cc_start: 0.8436 (mmtt) cc_final: 0.8169 (mttm) REVERT: c 38 ASN cc_start: 0.7487 (t0) cc_final: 0.7170 (p0) REVERT: c 56 LYS cc_start: 0.8112 (mtmm) cc_final: 0.7603 (mtpt) REVERT: c 142 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.7594 (mt-10) REVERT: g 97 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8084 (mttm) REVERT: i 94 ASN cc_start: 0.8126 (p0) cc_final: 0.7858 (p0) REVERT: j 95 ILE cc_start: 0.7474 (mm) cc_final: 0.7234 (mm) REVERT: k 61 MET cc_start: 0.7115 (mmp) cc_final: 0.6486 (tpp) REVERT: k 125 LEU cc_start: 0.7478 (mt) cc_final: 0.7250 (mt) REVERT: m 61 MET cc_start: 0.7965 (mmt) cc_final: 0.7618 (mmp) REVERT: n 82 PHE cc_start: 0.8308 (m-80) cc_final: 0.8094 (m-80) REVERT: p 274 THR cc_start: 0.8132 (p) cc_final: 0.7883 (t) REVERT: q 93 ASP cc_start: 0.8309 (t70) cc_final: 0.7981 (t0) REVERT: q 157 ILE cc_start: 0.8390 (mt) cc_final: 0.8117 (mp) REVERT: q 186 MET cc_start: 0.7347 (OUTLIER) cc_final: 0.7026 (tpp) REVERT: q 206 ARG cc_start: 0.8160 (ptp-170) cc_final: 0.7824 (ttm170) REVERT: r 49 GLN cc_start: 0.8390 (pt0) cc_final: 0.8016 (pt0) REVERT: s 107 THR cc_start: 0.7782 (m) cc_final: 0.7478 (m) REVERT: t 186 ASN cc_start: 0.7540 (p0) cc_final: 0.7248 (p0) REVERT: t 197 PHE cc_start: 0.8479 (t80) cc_final: 0.8217 (t80) REVERT: u 92 ASP cc_start: 0.8059 (m-30) cc_final: 0.7811 (m-30) REVERT: u 199 ARG cc_start: 0.7696 (mmt90) cc_final: 0.7314 (ttp-110) REVERT: u 287 MET cc_start: 0.8135 (tpt) cc_final: 0.7924 (mmm) REVERT: u 471 GLN cc_start: 0.6976 (tm-30) cc_final: 0.6767 (tm-30) REVERT: u 487 LYS cc_start: 0.7747 (mtpp) cc_final: 0.7080 (ttmt) REVERT: u 496 ARG cc_start: 0.7711 (mtt-85) cc_final: 0.7364 (mtt90) REVERT: u 508 PHE cc_start: 0.7896 (m-80) cc_final: 0.7584 (m-80) REVERT: u 509 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.8016 (mm) REVERT: u 539 ASN cc_start: 0.8777 (m110) cc_final: 0.8393 (m-40) REVERT: u 555 ARG cc_start: 0.7235 (mtt-85) cc_final: 0.6921 (mtt180) REVERT: u 556 LYS cc_start: 0.7766 (mtmt) cc_final: 0.7551 (mtmm) REVERT: v 58 LEU cc_start: 0.8238 (OUTLIER) cc_final: 0.8031 (tt) REVERT: v 278 GLN cc_start: 0.7984 (pt0) cc_final: 0.7685 (pp30) REVERT: v 511 LYS cc_start: 0.8412 (mmmm) cc_final: 0.8145 (ptpt) REVERT: v 530 PRO cc_start: 0.8460 (Cg_endo) cc_final: 0.8255 (Cg_exo) REVERT: v 541 LYS cc_start: 0.8040 (ptmt) cc_final: 0.7780 (pmtt) REVERT: w 43 LYS cc_start: 0.6552 (OUTLIER) cc_final: 0.6293 (mmtm) REVERT: w 50 LYS cc_start: 0.8202 (ttmt) cc_final: 0.7955 (tmmt) REVERT: w 61 HIS cc_start: 0.7887 (t70) cc_final: 0.7129 (m170) REVERT: w 70 VAL cc_start: 0.7309 (t) cc_final: 0.6812 (p) REVERT: w 282 MET cc_start: 0.8115 (mmp) cc_final: 0.7840 (mmt) REVERT: w 515 GLN cc_start: 0.6857 (OUTLIER) cc_final: 0.6584 (tm130) REVERT: x 383 THR cc_start: 0.8908 (m) cc_final: 0.8493 (p) REVERT: x 429 ASP cc_start: 0.7096 (m-30) cc_final: 0.6695 (m-30) REVERT: x 448 GLN cc_start: 0.7869 (mt0) cc_final: 0.7650 (mp10) REVERT: x 484 MET cc_start: 0.7510 (OUTLIER) cc_final: 0.7169 (tpp) REVERT: x 550 LYS cc_start: 0.8372 (ptpp) cc_final: 0.8068 (pptt) REVERT: x 573 LYS cc_start: 0.7832 (mtmt) cc_final: 0.7550 (tppp) REVERT: y 90 MET cc_start: 0.9227 (mmp) cc_final: 0.8906 (mmm) REVERT: y 149 GLU cc_start: 0.6813 (mm-30) cc_final: 0.6564 (mp0) REVERT: y 156 GLU cc_start: 0.7634 (mp0) cc_final: 0.7352 (mp0) REVERT: y 411 LYS cc_start: 0.8110 (OUTLIER) cc_final: 0.7814 (ttmt) REVERT: y 430 LYS cc_start: 0.6534 (mtmm) cc_final: 0.6304 (ttmm) REVERT: y 437 ARG cc_start: 0.7003 (mtt-85) cc_final: 0.6554 (mmm160) REVERT: y 441 ARG cc_start: 0.7392 (mmt-90) cc_final: 0.7162 (mmt90) REVERT: y 484 MET cc_start: 0.7792 (mmm) cc_final: 0.7541 (tpt) REVERT: z 368 ILE cc_start: 0.8808 (mp) cc_final: 0.8578 (mm) REVERT: z 441 ARG cc_start: 0.7598 (OUTLIER) cc_final: 0.7323 (tpp80) REVERT: z 484 MET cc_start: 0.6621 (tpp) cc_final: 0.6404 (tpp) REVERT: z 493 LYS cc_start: 0.7985 (OUTLIER) cc_final: 0.7706 (tppt) REVERT: z 535 LYS cc_start: 0.7931 (mttm) cc_final: 0.7215 (mmmt) outliers start: 515 outliers final: 122 residues processed: 1899 average time/residue: 1.5851 time to fit residues: 4260.6021 Evaluate side-chains 1410 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1260 time to evaluate : 8.983 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 4 SER Chi-restraints excluded: chain 0 residue 57 SER Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 1 residue 24 LEU Chi-restraints excluded: chain 1 residue 39 LYS Chi-restraints excluded: chain 1 residue 178 LEU Chi-restraints excluded: chain 1 residue 195 LYS Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 327 LYS Chi-restraints excluded: chain 1 residue 339 GLU Chi-restraints excluded: chain 1 residue 343 GLU Chi-restraints excluded: chain 1 residue 374 LEU Chi-restraints excluded: chain 1 residue 608 ASP Chi-restraints excluded: chain 1 residue 609 ARG Chi-restraints excluded: chain 2 residue 269 VAL Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 140 GLU Chi-restraints excluded: chain 5 residue 49 LYS Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 84 SER Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain A residue 74 VAL Chi-restraints excluded: chain A residue 81 MET Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain D residue 123 LEU Chi-restraints excluded: chain F residue 74 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain H residue 81 MET Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 232 ARG Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 134 LEU Chi-restraints excluded: chain P residue 149 LYS Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain P residue 204 ASP Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 70 ASN Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 279 LYS Chi-restraints excluded: chain T residue 143 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 456 VAL Chi-restraints excluded: chain T residue 517 ILE Chi-restraints excluded: chain U residue 46 ASP Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 512 VAL Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 535 ILE Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 455 GLU Chi-restraints excluded: chain V residue 456 VAL Chi-restraints excluded: chain V residue 474 LEU Chi-restraints excluded: chain V residue 514 VAL Chi-restraints excluded: chain V residue 529 ASN Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 365 SER Chi-restraints excluded: chain X residue 385 ARG Chi-restraints excluded: chain X residue 406 VAL Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 456 THR Chi-restraints excluded: chain X residue 480 ASP Chi-restraints excluded: chain X residue 492 ILE Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Z residue 532 SER Chi-restraints excluded: chain K residue 4 SER Chi-restraints excluded: chain K residue 57 SER Chi-restraints excluded: chain K residue 59 ASP Chi-restraints excluded: chain L residue 24 LEU Chi-restraints excluded: chain L residue 242 LYS Chi-restraints excluded: chain L residue 343 GLU Chi-restraints excluded: chain L residue 424 VAL Chi-restraints excluded: chain N residue 61 TYR Chi-restraints excluded: chain N residue 268 VAL Chi-restraints excluded: chain N residue 300 PRO Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 117 SER Chi-restraints excluded: chain O residue 119 ASP Chi-restraints excluded: chain O residue 156 ASP Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain W residue 13 TYR Chi-restraints excluded: chain b residue 35 ILE Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain c residue 28 VAL Chi-restraints excluded: chain c residue 124 PRO Chi-restraints excluded: chain c residue 142 GLU Chi-restraints excluded: chain e residue 65 THR Chi-restraints excluded: chain f residue 105 LEU Chi-restraints excluded: chain g residue 61 MET Chi-restraints excluded: chain g residue 62 VAL Chi-restraints excluded: chain i residue 84 SER Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain k residue 55 VAL Chi-restraints excluded: chain l residue 60 LYS Chi-restraints excluded: chain q residue 104 ILE Chi-restraints excluded: chain q residue 107 SER Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 134 LEU Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain q residue 186 MET Chi-restraints excluded: chain q residue 208 ASP Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 140 VAL Chi-restraints excluded: chain u residue 102 SER Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 227 ARG Chi-restraints excluded: chain u residue 456 VAL Chi-restraints excluded: chain u residue 509 LEU Chi-restraints excluded: chain u residue 546 LEU Chi-restraints excluded: chain v residue 56 LYS Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 152 ASN Chi-restraints excluded: chain v residue 165 ASP Chi-restraints excluded: chain v residue 180 VAL Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 427 VAL Chi-restraints excluded: chain v residue 509 LEU Chi-restraints excluded: chain v residue 516 ASP Chi-restraints excluded: chain v residue 532 VAL Chi-restraints excluded: chain w residue 43 LYS Chi-restraints excluded: chain w residue 46 ASP Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 473 VAL Chi-restraints excluded: chain w residue 515 GLN Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 406 VAL Chi-restraints excluded: chain x residue 484 MET Chi-restraints excluded: chain y residue 148 PRO Chi-restraints excluded: chain y residue 373 ILE Chi-restraints excluded: chain y residue 390 ASN Chi-restraints excluded: chain y residue 411 LYS Chi-restraints excluded: chain z residue 431 LEU Chi-restraints excluded: chain z residue 441 ARG Chi-restraints excluded: chain z residue 493 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 704 optimal weight: 6.9990 chunk 393 optimal weight: 5.9990 chunk 1055 optimal weight: 0.9990 chunk 863 optimal weight: 4.9990 chunk 349 optimal weight: 9.9990 chunk 1270 optimal weight: 2.9990 chunk 1371 optimal weight: 0.8980 chunk 1131 optimal weight: 0.2980 chunk 1259 optimal weight: 2.9990 chunk 432 optimal weight: 1.9990 chunk 1018 optimal weight: 3.9990 overall best weight: 1.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 44 ASN 1 48 ASN 1 285 GLN 1 482 ASN 1 562 ASN 2 432 GLN 3 256 GLN 3 269 GLN 5 59 ASN ** 7 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 98 GLN D 98 GLN E 92 ASN F 98 GLN R 110 GLN ** R 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 70 ASN ** S 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 126 HIS T 134 ASN T 405 GLN T 441 GLN U 61 HIS ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 152 ASN V 435 GLN V 539 ASN X 278 GLN X 398 ASN X 574 ASN Z 144 HIS Z 286 ASN Z 294 ASN Z 337 GLN K 44 ASN L 48 ASN L 365 GLN L 562 ASN N 68 ASN N 432 GLN O 256 GLN O 269 GLN a 59 ASN c 24 GLN c 184 ASN d 26 HIS f 92 ASN f 98 GLN g 92 ASN h 98 GLN i 98 GLN ** o 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 140 ASN r 29 ASN s 78 HIS ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 70 ASN t 96 ASN ** t 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 60 GLN u 140 GLN ** u 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 539 ASN v 134 ASN ** v 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 152 ASN w 271 GLN w 386 GLN w 435 GLN ** w 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 278 GLN y 157 GLN y 278 GLN y 448 GLN z 198 ASN ** z 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 286 ASN z 337 GLN z 404 GLN Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8057 moved from start: 0.2655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 109372 Z= 0.270 Angle : 0.631 11.125 148322 Z= 0.328 Chirality : 0.044 0.337 17378 Planarity : 0.005 0.141 19020 Dihedral : 7.306 177.414 15370 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 10.01 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.72 % Favored : 96.14 % Rotamer: Outliers : 3.18 % Allowed : 15.84 % Favored : 80.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.79 (0.07), residues: 14076 helix: -0.92 (0.06), residues: 7810 sheet: -1.20 (0.14), residues: 1262 loop : -1.34 (0.08), residues: 5004 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP e 73 HIS 0.009 0.001 HIS v 61 PHE 0.036 0.002 PHE m 107 TYR 0.024 0.002 TYR 4 211 ARG 0.022 0.001 ARG t 198 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1796 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1438 time to evaluate : 9.012 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 44 ASN cc_start: 0.9126 (m-40) cc_final: 0.8888 (m110) REVERT: 1 24 LEU cc_start: 0.8921 (OUTLIER) cc_final: 0.8664 (pp) REVERT: 1 49 GLU cc_start: 0.7171 (mt-10) cc_final: 0.6925 (mt-10) REVERT: 1 109 LYS cc_start: 0.8422 (tptp) cc_final: 0.8154 (tmmt) REVERT: 1 118 ARG cc_start: 0.8205 (OUTLIER) cc_final: 0.7800 (ttp-170) REVERT: 1 204 VAL cc_start: 0.7289 (t) cc_final: 0.7020 (m) REVERT: 1 339 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.6821 (tm-30) REVERT: 1 453 ARG cc_start: 0.8332 (tmm-80) cc_final: 0.7777 (ttm-80) REVERT: 1 496 GLU cc_start: 0.8063 (mt-10) cc_final: 0.7858 (mt-10) REVERT: 2 394 LYS cc_start: 0.8556 (pttp) cc_final: 0.8330 (mppt) REVERT: 5 59 ASN cc_start: 0.9236 (OUTLIER) cc_final: 0.9017 (p0) REVERT: 7 28 VAL cc_start: 0.8616 (OUTLIER) cc_final: 0.8384 (t) REVERT: 7 56 LYS cc_start: 0.8295 (mtmm) cc_final: 0.7635 (mtpt) REVERT: 7 142 GLU cc_start: 0.7925 (OUTLIER) cc_final: 0.7656 (mt-10) REVERT: A 81 MET cc_start: 0.8625 (OUTLIER) cc_final: 0.8424 (ttp) REVERT: B 84 SER cc_start: 0.8811 (m) cc_final: 0.8538 (p) REVERT: B 97 LYS cc_start: 0.8477 (mmtt) cc_final: 0.8038 (mttm) REVERT: B 104 LEU cc_start: 0.7855 (mp) cc_final: 0.7641 (mt) REVERT: C 92 ASN cc_start: 0.7951 (p0) cc_final: 0.7659 (p0) REVERT: C 97 LYS cc_start: 0.7944 (tttp) cc_final: 0.7664 (tppp) REVERT: C 98 GLN cc_start: 0.7350 (tt0) cc_final: 0.7120 (tt0) REVERT: E 60 LYS cc_start: 0.7531 (OUTLIER) cc_final: 0.7227 (mttp) REVERT: G 92 ASN cc_start: 0.7220 (OUTLIER) cc_final: 0.6653 (p0) REVERT: H 61 MET cc_start: 0.8003 (mmt) cc_final: 0.7567 (mmp) REVERT: H 92 ASN cc_start: 0.6987 (p0) cc_final: 0.6688 (p0) REVERT: P 99 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8256 (tp) REVERT: P 175 GLU cc_start: 0.7679 (OUTLIER) cc_final: 0.7335 (tm-30) REVERT: Q 21 ASN cc_start: 0.8706 (m-40) cc_final: 0.8409 (m110) REVERT: R 127 PHE cc_start: 0.7854 (m-80) cc_final: 0.7639 (m-80) REVERT: S 62 MET cc_start: 0.7583 (ptp) cc_final: 0.7240 (mtm) REVERT: S 244 ARG cc_start: 0.7751 (tpp-160) cc_final: 0.7431 (ttp80) REVERT: S 284 MET cc_start: 0.8269 (ttm) cc_final: 0.8022 (mtp) REVERT: T 237 ASP cc_start: 0.7543 (m-30) cc_final: 0.7185 (m-30) REVERT: T 487 LYS cc_start: 0.8162 (mtpp) cc_final: 0.7620 (ttmt) REVERT: T 496 ARG cc_start: 0.7907 (mtt-85) cc_final: 0.7546 (mtt90) REVERT: T 509 LEU cc_start: 0.8360 (mp) cc_final: 0.8140 (mm) REVERT: T 539 ASN cc_start: 0.8635 (m-40) cc_final: 0.8279 (m-40) REVERT: T 551 LYS cc_start: 0.8015 (ptpp) cc_final: 0.6954 (pttp) REVERT: T 553 GLU cc_start: 0.7986 (tp30) cc_final: 0.7342 (tp30) REVERT: T 555 ARG cc_start: 0.7120 (mtt-85) cc_final: 0.6606 (mtt90) REVERT: T 556 LYS cc_start: 0.7446 (mtmt) cc_final: 0.7154 (mtmm) REVERT: U 220 ARG cc_start: 0.8849 (OUTLIER) cc_final: 0.8614 (mpp-170) REVERT: U 287 MET cc_start: 0.8525 (tpp) cc_final: 0.8213 (tpp) REVERT: U 483 MET cc_start: 0.7292 (tpp) cc_final: 0.7033 (tpt) REVERT: U 497 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8280 (mt0) REVERT: U 511 LYS cc_start: 0.8015 (mmmm) cc_final: 0.7774 (ptpt) REVERT: U 535 ILE cc_start: 0.8752 (mt) cc_final: 0.8465 (mm) REVERT: U 539 ASN cc_start: 0.8903 (m110) cc_final: 0.8616 (m-40) REVERT: U 550 LEU cc_start: 0.8060 (OUTLIER) cc_final: 0.7803 (tm) REVERT: U 555 ARG cc_start: 0.7531 (mtt90) cc_final: 0.7155 (mtt-85) REVERT: V 50 LYS cc_start: 0.8335 (ttmt) cc_final: 0.8036 (tmmt) REVERT: V 64 GLN cc_start: 0.8286 (mt0) cc_final: 0.8075 (mm-40) REVERT: V 199 ARG cc_start: 0.8010 (mmt180) cc_final: 0.7490 (mtm110) REVERT: V 474 LEU cc_start: 0.7076 (OUTLIER) cc_final: 0.6763 (tp) REVERT: V 515 GLN cc_start: 0.6850 (pp30) cc_final: 0.6617 (tm130) REVERT: X 158 GLU cc_start: 0.7683 (pm20) cc_final: 0.7473 (pm20) REVERT: X 448 GLN cc_start: 0.7990 (mt0) cc_final: 0.7613 (mp10) REVERT: X 456 THR cc_start: 0.8462 (OUTLIER) cc_final: 0.8080 (t) REVERT: X 471 GLN cc_start: 0.7575 (tt0) cc_final: 0.7285 (tt0) REVERT: X 484 MET cc_start: 0.7932 (OUTLIER) cc_final: 0.7638 (tpp) REVERT: X 493 LYS cc_start: 0.8073 (tmmt) cc_final: 0.7852 (ttmm) REVERT: X 550 LYS cc_start: 0.7992 (ptpp) cc_final: 0.7683 (pptt) REVERT: Y 80 MET cc_start: 0.8057 (mmm) cc_final: 0.7831 (mmm) REVERT: Y 149 GLU cc_start: 0.5976 (OUTLIER) cc_final: 0.5683 (mp0) REVERT: Y 411 LYS cc_start: 0.8118 (ttmm) cc_final: 0.7827 (ttmt) REVERT: Y 437 ARG cc_start: 0.6984 (mtt-85) cc_final: 0.6684 (mtm180) REVERT: Y 488 MET cc_start: 0.8877 (mmt) cc_final: 0.8666 (mmt) REVERT: Y 504 LYS cc_start: 0.5746 (mtpp) cc_final: 0.5341 (mptt) REVERT: Z 292 GLN cc_start: 0.7841 (tt0) cc_final: 0.7436 (tt0) REVERT: Z 535 LYS cc_start: 0.7721 (OUTLIER) cc_final: 0.6957 (mmmt) REVERT: L 24 LEU cc_start: 0.8937 (OUTLIER) cc_final: 0.8667 (pp) REVERT: L 49 GLU cc_start: 0.7197 (mt-10) cc_final: 0.6986 (mt-10) REVERT: L 69 ASP cc_start: 0.8045 (m-30) cc_final: 0.7771 (m-30) REVERT: L 212 GLU cc_start: 0.7804 (pt0) cc_final: 0.7355 (pm20) REVERT: L 232 LYS cc_start: 0.8580 (OUTLIER) cc_final: 0.8341 (ptmm) REVERT: L 422 ASP cc_start: 0.7694 (m-30) cc_final: 0.7232 (t0) REVERT: L 456 LYS cc_start: 0.8233 (ttmm) cc_final: 0.8020 (mtpp) REVERT: L 577 GLU cc_start: 0.7616 (mt-10) cc_final: 0.7346 (mt-10) REVERT: N 394 LYS cc_start: 0.8626 (pttp) cc_final: 0.8370 (mppt) REVERT: N 435 LEU cc_start: 0.8484 (tp) cc_final: 0.8277 (tp) REVERT: O 122 VAL cc_start: 0.7983 (m) cc_final: 0.7687 (t) REVERT: O 197 ASP cc_start: 0.8223 (m-30) cc_final: 0.7992 (m-30) REVERT: O 269 GLN cc_start: 0.8233 (pt0) cc_final: 0.8028 (mt0) REVERT: O 314 GLU cc_start: 0.7382 (pm20) cc_final: 0.7181 (pm20) REVERT: W 124 ASN cc_start: 0.8321 (t0) cc_final: 0.7938 (m-40) REVERT: a 59 ASN cc_start: 0.9232 (OUTLIER) cc_final: 0.8926 (p0) REVERT: c 56 LYS cc_start: 0.8372 (mtmm) cc_final: 0.7707 (mtpt) REVERT: c 60 GLN cc_start: 0.7528 (mp-120) cc_final: 0.7162 (mm110) REVERT: c 142 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7697 (mt-10) REVERT: e 14 TYR cc_start: 0.6630 (t80) cc_final: 0.6329 (t80) REVERT: f 84 SER cc_start: 0.9032 (m) cc_final: 0.8732 (t) REVERT: h 98 GLN cc_start: 0.7390 (tt0) cc_final: 0.7108 (tt0) REVERT: i 94 ASN cc_start: 0.8449 (p0) cc_final: 0.8138 (p0) REVERT: j 60 LYS cc_start: 0.7941 (mttm) cc_final: 0.7678 (mttm) REVERT: m 61 MET cc_start: 0.8304 (mmt) cc_final: 0.7997 (mmt) REVERT: n 92 ASN cc_start: 0.7918 (p0) cc_final: 0.7714 (p0) REVERT: n 104 LEU cc_start: 0.7577 (OUTLIER) cc_final: 0.7376 (mm) REVERT: n 119 LEU cc_start: 0.7674 (OUTLIER) cc_final: 0.7456 (pp) REVERT: q 72 ASP cc_start: 0.7769 (m-30) cc_final: 0.7425 (t0) REVERT: q 157 ILE cc_start: 0.8596 (mt) cc_final: 0.8300 (mp) REVERT: q 206 ARG cc_start: 0.8199 (ptp-170) cc_final: 0.7994 (ttm170) REVERT: r 40 GLN cc_start: 0.7106 (tp-100) cc_final: 0.6769 (tp-100) REVERT: r 52 TYR cc_start: 0.6231 (m-80) cc_final: 0.5923 (m-10) REVERT: s 127 PHE cc_start: 0.7756 (m-80) cc_final: 0.7279 (m-80) REVERT: t 62 MET cc_start: 0.7534 (ptp) cc_final: 0.7280 (ptt) REVERT: t 96 ASN cc_start: 0.6369 (OUTLIER) cc_final: 0.5882 (p0) REVERT: t 197 PHE cc_start: 0.8209 (t80) cc_final: 0.7969 (t80) REVERT: t 244 ARG cc_start: 0.7882 (tpp-160) cc_final: 0.7436 (ttm170) REVERT: u 92 ASP cc_start: 0.7907 (m-30) cc_final: 0.7654 (m-30) REVERT: u 447 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7291 (OUTLIER) REVERT: u 487 LYS cc_start: 0.8126 (mtpp) cc_final: 0.7534 (ttmt) REVERT: u 496 ARG cc_start: 0.7825 (mtt-85) cc_final: 0.7542 (mtt90) REVERT: u 508 PHE cc_start: 0.7570 (m-80) cc_final: 0.7247 (m-80) REVERT: u 539 ASN cc_start: 0.8642 (m-40) cc_final: 0.8295 (m-40) REVERT: u 549 HIS cc_start: 0.7878 (t-90) cc_final: 0.7492 (t-90) REVERT: u 551 LYS cc_start: 0.8013 (ptpp) cc_final: 0.7504 (ptmm) REVERT: u 555 ARG cc_start: 0.7364 (mtt-85) cc_final: 0.6890 (mtt90) REVERT: u 556 LYS cc_start: 0.7528 (mtmt) cc_final: 0.7150 (mtmm) REVERT: v 57 TYR cc_start: 0.8011 (p90) cc_final: 0.7166 (p90) REVERT: v 199 ARG cc_start: 0.7950 (ttm110) cc_final: 0.7728 (ptp-110) REVERT: v 326 ASP cc_start: 0.7792 (OUTLIER) cc_final: 0.7578 (m-30) REVERT: v 466 LEU cc_start: 0.5745 (OUTLIER) cc_final: 0.5523 (tm) REVERT: v 511 LYS cc_start: 0.8342 (mmmm) cc_final: 0.8051 (ptpt) REVERT: v 541 LYS cc_start: 0.8159 (ptmt) cc_final: 0.7706 (pmtt) REVERT: w 43 LYS cc_start: 0.6886 (OUTLIER) cc_final: 0.6561 (mmtm) REVERT: w 61 HIS cc_start: 0.8133 (t70) cc_final: 0.7444 (m170) REVERT: w 282 MET cc_start: 0.8988 (mmp) cc_final: 0.8603 (mmt) REVERT: w 422 ASN cc_start: 0.8582 (t0) cc_final: 0.8180 (t0) REVERT: w 521 GLU cc_start: 0.7142 (pt0) cc_final: 0.6878 (tt0) REVERT: x 448 GLN cc_start: 0.7883 (mt0) cc_final: 0.7643 (mp10) REVERT: x 484 MET cc_start: 0.7752 (OUTLIER) cc_final: 0.7496 (tpp) REVERT: x 550 LYS cc_start: 0.8179 (ptpp) cc_final: 0.7871 (pptt) REVERT: y 156 GLU cc_start: 0.7839 (mp0) cc_final: 0.7634 (mp0) REVERT: y 168 ASP cc_start: 0.7755 (m-30) cc_final: 0.7544 (m-30) REVERT: y 226 GLU cc_start: 0.7682 (tp30) cc_final: 0.7426 (tp30) REVERT: y 437 ARG cc_start: 0.7003 (mtt-85) cc_final: 0.6481 (mtm180) REVERT: y 441 ARG cc_start: 0.7401 (mmt-90) cc_final: 0.7101 (mmt90) REVERT: z 88 ILE cc_start: 0.9047 (OUTLIER) cc_final: 0.8810 (pp) REVERT: z 292 GLN cc_start: 0.7938 (tt0) cc_final: 0.7492 (tt0) REVERT: z 366 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7185 (tpp80) REVERT: z 437 ARG cc_start: 0.7488 (mtt-85) cc_final: 0.7215 (mmm160) REVERT: z 535 LYS cc_start: 0.7944 (mttm) cc_final: 0.7220 (mmmt) outliers start: 358 outliers final: 120 residues processed: 1678 average time/residue: 1.6204 time to fit residues: 3830.0307 Evaluate side-chains 1367 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 1215 time to evaluate : 9.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 1 residue 24 LEU Chi-restraints excluded: chain 1 residue 39 LYS Chi-restraints excluded: chain 1 residue 118 ARG Chi-restraints excluded: chain 1 residue 263 LEU Chi-restraints excluded: chain 1 residue 339 GLU Chi-restraints excluded: chain 1 residue 343 GLU Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 166 SER Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 5 residue 59 ASN Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 7 residue 28 VAL Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain A residue 81 MET Chi-restraints excluded: chain B residue 68 THR Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 121 VAL Chi-restraints excluded: chain E residue 60 LYS Chi-restraints excluded: chain F residue 74 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 92 ASN Chi-restraints excluded: chain J residue 71 LEU Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 234 VAL Chi-restraints excluded: chain P residue 99 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 158 THR Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain R residue 36 VAL Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 220 ARG Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 497 GLN Chi-restraints excluded: chain U residue 514 VAL Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 455 GLU Chi-restraints excluded: chain V residue 456 VAL Chi-restraints excluded: chain V residue 474 LEU Chi-restraints excluded: chain V residue 514 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 226 GLU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 456 THR Chi-restraints excluded: chain X residue 480 ASP Chi-restraints excluded: chain X residue 484 MET Chi-restraints excluded: chain X residue 573 LYS Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 452 VAL Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 532 SER Chi-restraints excluded: chain Z residue 535 LYS Chi-restraints excluded: chain L residue 24 LEU Chi-restraints excluded: chain L residue 178 LEU Chi-restraints excluded: chain L residue 232 LYS Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 283 ASP Chi-restraints excluded: chain L residue 343 GLU Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 156 ASP Chi-restraints excluded: chain W residue 13 TYR Chi-restraints excluded: chain W residue 251 SER Chi-restraints excluded: chain a residue 59 ASN Chi-restraints excluded: chain b residue 57 GLN Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain c residue 142 GLU Chi-restraints excluded: chain e residue 49 VAL Chi-restraints excluded: chain f residue 59 SER Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain h residue 62 VAL Chi-restraints excluded: chain i residue 59 SER Chi-restraints excluded: chain i residue 113 ILE Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain k residue 105 LEU Chi-restraints excluded: chain n residue 104 LEU Chi-restraints excluded: chain n residue 119 LEU Chi-restraints excluded: chain o residue 113 ILE Chi-restraints excluded: chain p residue 110 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 VAL Chi-restraints excluded: chain p residue 309 GLU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 70 ASN Chi-restraints excluded: chain t residue 96 ASN Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 247 THR Chi-restraints excluded: chain t residue 278 THR Chi-restraints excluded: chain t residue 308 ILE Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 164 THR Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain u residue 447 LYS Chi-restraints excluded: chain u residue 517 ILE Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 90 VAL Chi-restraints excluded: chain v residue 129 VAL Chi-restraints excluded: chain v residue 152 ASN Chi-restraints excluded: chain v residue 167 LEU Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 326 ASP Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 466 LEU Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain w residue 43 LYS Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 456 VAL Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 365 SER Chi-restraints excluded: chain x residue 431 LEU Chi-restraints excluded: chain x residue 484 MET Chi-restraints excluded: chain y residue 452 VAL Chi-restraints excluded: chain y residue 492 ILE Chi-restraints excluded: chain z residue 88 ILE Chi-restraints excluded: chain z residue 366 ARG Chi-restraints excluded: chain z residue 430 LYS Chi-restraints excluded: chain z residue 431 LEU Chi-restraints excluded: chain z residue 489 VAL Chi-restraints excluded: chain z residue 568 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 1254 optimal weight: 6.9990 chunk 954 optimal weight: 7.9990 chunk 659 optimal weight: 0.3980 chunk 140 optimal weight: 0.7980 chunk 606 optimal weight: 5.9990 chunk 852 optimal weight: 0.9980 chunk 1274 optimal weight: 1.9990 chunk 1349 optimal weight: 2.9990 chunk 665 optimal weight: 9.9990 chunk 1207 optimal weight: 2.9990 chunk 363 optimal weight: 10.0000 overall best weight: 1.4384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 48 ASN 3 256 GLN 5 59 ASN 7 24 GLN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 98 GLN B 94 ASN C 98 GLN D 98 GLN H 98 GLN P 83 GLN P 223 ASN ** Q 40 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 GLN ** R 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 134 ASN T 549 HIS ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 529 ASN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 286 ASN Z 337 GLN K 44 ASN O 256 GLN a 59 ASN c 24 GLN c 38 ASN g 98 GLN h 92 ASN i 98 GLN j 98 GLN k 98 GLN ** o 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 140 ASN q 223 ASN r 21 ASN r 29 ASN s 85 GLN s 110 GLN ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 96 ASN t 174 GLN ** t 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** u 61 HIS u 104 GLN u 126 HIS u 134 ASN u 386 GLN ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 121 ASN v 149 GLN ** v 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 527 GLN ** w 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 486 GLN x 278 GLN x 396 HIS x 574 ASN y 278 GLN y 398 ASN z 144 HIS ** z 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** z 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 398 ASN z 448 GLN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.3225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 109372 Z= 0.253 Angle : 0.597 12.030 148322 Z= 0.307 Chirality : 0.044 0.320 17378 Planarity : 0.004 0.062 19020 Dihedral : 6.806 179.247 15363 Min Nonbonded Distance : 1.852 Molprobity Statistics. All-atom Clashscore : 9.74 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.77 % Favored : 96.09 % Rotamer: Outliers : 3.24 % Allowed : 16.88 % Favored : 79.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.07), residues: 14076 helix: -0.07 (0.06), residues: 7870 sheet: -0.94 (0.14), residues: 1268 loop : -0.98 (0.09), residues: 4938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP e 73 HIS 0.007 0.001 HIS W 233 PHE 0.033 0.002 PHE n 107 TYR 0.024 0.002 TYR 9 14 ARG 0.012 0.000 ARG q 167 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1704 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1339 time to evaluate : 8.107 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7265 (mt-10) cc_final: 0.7040 (mt-10) REVERT: 1 109 LYS cc_start: 0.8409 (tptp) cc_final: 0.8134 (tmmt) REVERT: 1 118 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7755 (ttp-170) REVERT: 1 204 VAL cc_start: 0.7328 (t) cc_final: 0.7076 (m) REVERT: 1 247 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8082 (mtpt) REVERT: 1 339 GLU cc_start: 0.7399 (OUTLIER) cc_final: 0.7085 (tm-30) REVERT: 1 453 ARG cc_start: 0.8326 (tmm-80) cc_final: 0.7715 (ttm-80) REVERT: 1 456 LYS cc_start: 0.8365 (mtpp) cc_final: 0.8141 (ttmm) REVERT: 2 31 ASP cc_start: 0.7915 (m-30) cc_final: 0.7630 (m-30) REVERT: 4 255 ARG cc_start: 0.8296 (OUTLIER) cc_final: 0.8009 (ttp-110) REVERT: 7 56 LYS cc_start: 0.8269 (mtmm) cc_final: 0.7629 (mtpt) REVERT: 7 78 GLU cc_start: 0.8678 (OUTLIER) cc_final: 0.8352 (mp0) REVERT: 7 142 GLU cc_start: 0.7982 (OUTLIER) cc_final: 0.7720 (mt-10) REVERT: 9 40 ARG cc_start: 0.7517 (ttt-90) cc_final: 0.7311 (ttt180) REVERT: A 61 MET cc_start: 0.8175 (mpp) cc_final: 0.7810 (mmm) REVERT: C 59 SER cc_start: 0.9081 (OUTLIER) cc_final: 0.8767 (p) REVERT: C 92 ASN cc_start: 0.8066 (p0) cc_final: 0.7829 (p0) REVERT: C 97 LYS cc_start: 0.8181 (tttp) cc_final: 0.7912 (tppp) REVERT: D 115 LEU cc_start: 0.8447 (pp) cc_final: 0.7480 (mt) REVERT: D 118 LEU cc_start: 0.8187 (mt) cc_final: 0.7960 (mt) REVERT: E 60 LYS cc_start: 0.7626 (OUTLIER) cc_final: 0.7355 (mttp) REVERT: E 115 LEU cc_start: 0.6932 (pp) cc_final: 0.6564 (tm) REVERT: E 121 VAL cc_start: 0.8684 (OUTLIER) cc_final: 0.8484 (m) REVERT: G 92 ASN cc_start: 0.7486 (OUTLIER) cc_final: 0.6856 (p0) REVERT: H 61 MET cc_start: 0.8261 (mmt) cc_final: 0.7734 (mmp) REVERT: H 92 ASN cc_start: 0.7112 (p0) cc_final: 0.6837 (p0) REVERT: P 72 ASP cc_start: 0.7466 (t0) cc_final: 0.7046 (t70) REVERT: P 175 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7186 (tm-30) REVERT: R 62 GLU cc_start: 0.6283 (OUTLIER) cc_final: 0.5867 (tt0) REVERT: S 284 MET cc_start: 0.8283 (ttm) cc_final: 0.8042 (mtp) REVERT: T 84 LEU cc_start: 0.8690 (mt) cc_final: 0.8463 (mt) REVERT: T 237 ASP cc_start: 0.7606 (m-30) cc_final: 0.7186 (m-30) REVERT: T 496 ARG cc_start: 0.7981 (mtt-85) cc_final: 0.7713 (mtt90) REVERT: T 539 ASN cc_start: 0.8625 (m-40) cc_final: 0.8299 (m-40) REVERT: T 551 LYS cc_start: 0.7849 (ptpp) cc_final: 0.7348 (ptmm) REVERT: T 553 GLU cc_start: 0.7771 (tp30) cc_final: 0.7066 (tp30) REVERT: T 555 ARG cc_start: 0.7162 (mtt-85) cc_final: 0.6680 (mtt90) REVERT: T 556 LYS cc_start: 0.7456 (mtmt) cc_final: 0.7193 (mtmm) REVERT: U 220 ARG cc_start: 0.8787 (OUTLIER) cc_final: 0.8558 (mpp80) REVERT: U 511 LYS cc_start: 0.8019 (mmmm) cc_final: 0.7730 (ptpt) REVERT: U 535 ILE cc_start: 0.8688 (mt) cc_final: 0.8419 (mm) REVERT: U 539 ASN cc_start: 0.8849 (m110) cc_final: 0.8596 (m-40) REVERT: U 547 ASP cc_start: 0.7582 (t70) cc_final: 0.7216 (t0) REVERT: U 550 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7901 (tm) REVERT: U 555 ARG cc_start: 0.7474 (mtt90) cc_final: 0.7227 (mtt-85) REVERT: V 50 LYS cc_start: 0.8310 (ttmt) cc_final: 0.8052 (tmmt) REVERT: V 64 GLN cc_start: 0.8317 (mt0) cc_final: 0.8052 (mm-40) REVERT: V 199 ARG cc_start: 0.8076 (mmt180) cc_final: 0.7618 (mtm110) REVERT: V 515 GLN cc_start: 0.6836 (pp30) cc_final: 0.6627 (tm130) REVERT: V 521 GLU cc_start: 0.7533 (OUTLIER) cc_final: 0.7315 (tt0) REVERT: X 158 GLU cc_start: 0.7664 (pm20) cc_final: 0.7444 (pm20) REVERT: X 229 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7527 (tp30) REVERT: X 266 LEU cc_start: 0.8820 (OUTLIER) cc_final: 0.8292 (tt) REVERT: X 365 SER cc_start: 0.9281 (t) cc_final: 0.9059 (p) REVERT: X 448 GLN cc_start: 0.7937 (mt0) cc_final: 0.7641 (mp10) REVERT: X 456 THR cc_start: 0.8422 (m) cc_final: 0.8123 (t) REVERT: X 484 MET cc_start: 0.7982 (OUTLIER) cc_final: 0.7727 (tpp) REVERT: X 493 LYS cc_start: 0.8114 (tmmt) cc_final: 0.7878 (ttmm) REVERT: X 550 LYS cc_start: 0.8033 (ptpp) cc_final: 0.7733 (pptt) REVERT: Y 80 MET cc_start: 0.8094 (mmm) cc_final: 0.7869 (mmm) REVERT: Y 149 GLU cc_start: 0.6145 (OUTLIER) cc_final: 0.5848 (mp0) REVERT: Y 411 LYS cc_start: 0.8040 (ttmm) cc_final: 0.7712 (ttpt) REVERT: Y 504 LYS cc_start: 0.5548 (mtpp) cc_final: 0.5195 (mptt) REVERT: Y 533 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7435 (pm20) REVERT: Z 292 GLN cc_start: 0.7810 (tt0) cc_final: 0.7408 (tt0) REVERT: Z 492 ILE cc_start: 0.8115 (OUTLIER) cc_final: 0.7859 (mm) REVERT: Z 535 LYS cc_start: 0.7795 (OUTLIER) cc_final: 0.7024 (mmmt) REVERT: L 24 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8620 (pp) REVERT: L 69 ASP cc_start: 0.8037 (m-30) cc_final: 0.7666 (m-30) REVERT: L 72 ASP cc_start: 0.7727 (m-30) cc_final: 0.7367 (m-30) REVERT: L 212 GLU cc_start: 0.7786 (pt0) cc_final: 0.7416 (pm20) REVERT: L 232 LYS cc_start: 0.8721 (OUTLIER) cc_final: 0.8482 (ptmm) REVERT: L 422 ASP cc_start: 0.7768 (m-30) cc_final: 0.7377 (t0) REVERT: L 577 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7357 (mt-10) REVERT: N 31 ASP cc_start: 0.7977 (m-30) cc_final: 0.7698 (m-30) REVERT: O 122 VAL cc_start: 0.8113 (m) cc_final: 0.7899 (t) REVERT: O 197 ASP cc_start: 0.8248 (m-30) cc_final: 0.8012 (m-30) REVERT: O 269 GLN cc_start: 0.8265 (pt0) cc_final: 0.8023 (tt0) REVERT: O 314 GLU cc_start: 0.7372 (pm20) cc_final: 0.7155 (pm20) REVERT: W 124 ASN cc_start: 0.8337 (t0) cc_final: 0.7954 (m-40) REVERT: b 77 ILE cc_start: 0.8959 (mt) cc_final: 0.8744 (mt) REVERT: b 84 SER cc_start: 0.8414 (OUTLIER) cc_final: 0.8075 (m) REVERT: c 56 LYS cc_start: 0.8328 (mtmm) cc_final: 0.7681 (mtpt) REVERT: c 78 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.8191 (mt-10) REVERT: c 142 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7725 (mt-10) REVERT: e 88 GLU cc_start: 0.7377 (mp0) cc_final: 0.7172 (mp0) REVERT: h 59 SER cc_start: 0.8902 (OUTLIER) cc_final: 0.8674 (p) REVERT: i 113 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8375 (mm) REVERT: i 115 LEU cc_start: 0.8423 (pp) cc_final: 0.7617 (mt) REVERT: j 60 LYS cc_start: 0.7925 (mttm) cc_final: 0.7660 (mttp) REVERT: j 121 VAL cc_start: 0.8814 (OUTLIER) cc_final: 0.8456 (m) REVERT: n 104 LEU cc_start: 0.7695 (mm) cc_final: 0.7479 (mm) REVERT: o 123 LEU cc_start: 0.7396 (tt) cc_final: 0.7134 (mp) REVERT: p 251 LEU cc_start: 0.9046 (tp) cc_final: 0.8562 (mt) REVERT: q 136 GLU cc_start: 0.8326 (OUTLIER) cc_final: 0.7918 (tp30) REVERT: q 157 ILE cc_start: 0.8848 (mt) cc_final: 0.8646 (mm) REVERT: r 40 GLN cc_start: 0.7297 (tp-100) cc_final: 0.6838 (tp-100) REVERT: r 52 TYR cc_start: 0.6167 (m-80) cc_final: 0.5863 (m-10) REVERT: s 127 PHE cc_start: 0.8011 (m-80) cc_final: 0.7512 (m-80) REVERT: t 62 MET cc_start: 0.7544 (ptp) cc_final: 0.7230 (ptt) REVERT: t 244 ARG cc_start: 0.7839 (tpp-160) cc_final: 0.7539 (ttp80) REVERT: u 92 ASP cc_start: 0.7974 (m-30) cc_final: 0.7707 (m-30) REVERT: u 237 ASP cc_start: 0.7529 (m-30) cc_final: 0.7089 (m-30) REVERT: u 447 LYS cc_start: 0.7959 (ttmm) cc_final: 0.7318 (OUTLIER) REVERT: u 496 ARG cc_start: 0.7862 (mtt-85) cc_final: 0.7621 (mtt90) REVERT: u 539 ASN cc_start: 0.8644 (m-40) cc_final: 0.8325 (m-40) REVERT: u 549 HIS cc_start: 0.7881 (t-90) cc_final: 0.7591 (t-90) REVERT: u 551 LYS cc_start: 0.7998 (ptpp) cc_final: 0.7515 (ptmm) REVERT: u 553 GLU cc_start: 0.7846 (tp30) cc_final: 0.7206 (tp30) REVERT: u 555 ARG cc_start: 0.7418 (mtt-85) cc_final: 0.6952 (mtt180) REVERT: u 556 LYS cc_start: 0.7537 (mtmt) cc_final: 0.7245 (mtmm) REVERT: v 57 TYR cc_start: 0.8178 (p90) cc_final: 0.7885 (p90) REVERT: v 326 ASP cc_start: 0.7687 (OUTLIER) cc_final: 0.7473 (m-30) REVERT: v 385 THR cc_start: 0.8605 (m) cc_final: 0.8330 (p) REVERT: v 447 LYS cc_start: 0.7266 (mttt) cc_final: 0.6879 (tppt) REVERT: v 449 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7480 (mt-10) REVERT: v 511 LYS cc_start: 0.8278 (mmmm) cc_final: 0.7919 (ptpt) REVERT: w 43 LYS cc_start: 0.6785 (OUTLIER) cc_final: 0.5814 (mmpt) REVERT: w 50 LYS cc_start: 0.8450 (ttmt) cc_final: 0.7990 (tmmt) REVERT: w 422 ASN cc_start: 0.8654 (t0) cc_final: 0.8168 (t0) REVERT: w 479 ARG cc_start: 0.7486 (mmt-90) cc_final: 0.7226 (mmt180) REVERT: w 521 GLU cc_start: 0.7233 (pt0) cc_final: 0.6874 (tt0) REVERT: w 550 LEU cc_start: 0.8244 (tp) cc_final: 0.7994 (tp) REVERT: x 448 GLN cc_start: 0.7876 (mt0) cc_final: 0.7621 (mp10) REVERT: x 456 THR cc_start: 0.8396 (m) cc_final: 0.8007 (t) REVERT: x 550 LYS cc_start: 0.8215 (ptpp) cc_final: 0.7901 (pptt) REVERT: y 215 GLU cc_start: 0.7379 (mm-30) cc_final: 0.7152 (mm-30) REVERT: y 226 GLU cc_start: 0.7680 (tp30) cc_final: 0.7432 (tp30) REVERT: y 251 MET cc_start: 0.8894 (OUTLIER) cc_final: 0.8692 (mtm) REVERT: y 419 ILE cc_start: 0.7476 (OUTLIER) cc_final: 0.7258 (mp) REVERT: y 437 ARG cc_start: 0.7022 (mtt-85) cc_final: 0.6715 (mmm160) REVERT: y 533 GLU cc_start: 0.7695 (OUTLIER) cc_final: 0.7414 (pm20) REVERT: z 82 ASP cc_start: 0.7566 (t0) cc_final: 0.6813 (t0) REVERT: z 292 GLN cc_start: 0.7841 (tt0) cc_final: 0.7424 (tt0) REVERT: z 323 GLU cc_start: 0.8317 (mm-30) cc_final: 0.7842 (mm-30) REVERT: z 437 ARG cc_start: 0.7542 (mtt-85) cc_final: 0.7121 (mmm160) REVERT: z 535 LYS cc_start: 0.7969 (mttm) cc_final: 0.7251 (mmmt) outliers start: 365 outliers final: 151 residues processed: 1594 average time/residue: 1.6292 time to fit residues: 3656.9471 Evaluate side-chains 1393 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 1206 time to evaluate : 8.993 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 1 residue 118 ARG Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 327 LYS Chi-restraints excluded: chain 1 residue 339 GLU Chi-restraints excluded: chain 1 residue 609 ARG Chi-restraints excluded: chain 2 residue 30 SER Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 255 ARG Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 149 ILE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 3 VAL Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain E residue 60 LYS Chi-restraints excluded: chain E residue 62 VAL Chi-restraints excluded: chain E residue 120 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 119 LEU Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain I residue 59 SER Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 158 THR Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain R residue 62 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain S residue 279 LYS Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 442 VAL Chi-restraints excluded: chain T residue 532 VAL Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 220 ARG Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 514 VAL Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 456 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 510 ASP Chi-restraints excluded: chain V residue 514 VAL Chi-restraints excluded: chain V residue 521 GLU Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 229 GLU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 480 ASP Chi-restraints excluded: chain X residue 484 MET Chi-restraints excluded: chain X residue 491 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 193 ILE Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 383 THR Chi-restraints excluded: chain Y residue 452 VAL Chi-restraints excluded: chain Y residue 533 GLU Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 489 VAL Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain Z residue 532 SER Chi-restraints excluded: chain Z residue 535 LYS Chi-restraints excluded: chain Z residue 557 GLU Chi-restraints excluded: chain Z residue 559 VAL Chi-restraints excluded: chain K residue 59 ASP Chi-restraints excluded: chain L residue 24 LEU Chi-restraints excluded: chain L residue 232 LYS Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 255 GLU Chi-restraints excluded: chain L residue 276 ILE Chi-restraints excluded: chain L residue 283 ASP Chi-restraints excluded: chain L residue 327 LYS Chi-restraints excluded: chain N residue 30 SER Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 156 ASP Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain W residue 13 TYR Chi-restraints excluded: chain W residue 251 SER Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 78 GLU Chi-restraints excluded: chain c residue 142 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain f residue 59 SER Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain i residue 100 VAL Chi-restraints excluded: chain i residue 113 ILE Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain j residue 121 VAL Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain o residue 119 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 VAL Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 216 LEU Chi-restraints excluded: chain t residue 247 THR Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 164 THR Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain u residue 499 VAL Chi-restraints excluded: chain u residue 517 ILE Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 90 VAL Chi-restraints excluded: chain v residue 129 VAL Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 326 ASP Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 449 GLU Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain v residue 509 LEU Chi-restraints excluded: chain v residue 532 VAL Chi-restraints excluded: chain w residue 43 LYS Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 385 ARG Chi-restraints excluded: chain x residue 491 ASP Chi-restraints excluded: chain y residue 251 MET Chi-restraints excluded: chain y residue 278 GLN Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 419 ILE Chi-restraints excluded: chain y residue 452 VAL Chi-restraints excluded: chain y residue 492 ILE Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain z residue 191 VAL Chi-restraints excluded: chain z residue 306 SER Chi-restraints excluded: chain z residue 532 SER Chi-restraints excluded: chain z residue 557 GLU Chi-restraints excluded: chain z residue 559 VAL Chi-restraints excluded: chain z residue 568 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 1123 optimal weight: 6.9990 chunk 765 optimal weight: 5.9990 chunk 19 optimal weight: 4.9990 chunk 1004 optimal weight: 2.9990 chunk 556 optimal weight: 6.9990 chunk 1151 optimal weight: 4.9990 chunk 932 optimal weight: 0.9990 chunk 1 optimal weight: 0.6980 chunk 689 optimal weight: 3.9990 chunk 1211 optimal weight: 0.6980 chunk 340 optimal weight: 7.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 44 ASN 1 394 GLN 1 542 HIS 1 606 ASN 3 256 GLN 4 135 ASN 5 59 ASN 7 24 GLN C 98 GLN D 98 GLN F 98 GLN G 98 GLN ** J 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 83 GLN P 223 ASN R 110 GLN ** R 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 134 ASN T 549 HIS ** U 264 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 527 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 529 ASN Z 286 ASN K 60 GLN K 79 HIS ** L 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 394 GLN L 542 HIS O 256 GLN a 59 ASN c 24 GLN f 98 GLN h 98 GLN i 87 ASN i 98 GLN j 92 ASN j 98 GLN n 98 GLN o 92 ASN q 223 ASN r 29 ASN s 110 GLN ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 52 ASN ** t 250 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 121 ASN ** v 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** w 121 ASN ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 471 GLN y 448 GLN z 198 ASN ** z 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 286 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8112 moved from start: 0.3524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.088 109372 Z= 0.303 Angle : 0.604 13.330 148322 Z= 0.309 Chirality : 0.045 0.411 17378 Planarity : 0.004 0.061 19020 Dihedral : 6.720 179.931 15360 Min Nonbonded Distance : 1.827 Molprobity Statistics. All-atom Clashscore : 9.77 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.79 % Favored : 96.09 % Rotamer: Outliers : 3.59 % Allowed : 17.52 % Favored : 78.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.07), residues: 14076 helix: 0.27 (0.06), residues: 7870 sheet: -0.92 (0.15), residues: 1260 loop : -0.82 (0.09), residues: 4946 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP e 73 HIS 0.007 0.001 HIS W 233 PHE 0.043 0.002 PHE n 107 TYR 0.023 0.002 TYR 4 211 ARG 0.010 0.001 ARG q 205 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1680 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1276 time to evaluate : 9.034 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7278 (mt-10) cc_final: 0.7050 (mt-10) REVERT: 1 109 LYS cc_start: 0.8423 (tptp) cc_final: 0.8143 (tmmt) REVERT: 1 118 ARG cc_start: 0.8183 (OUTLIER) cc_final: 0.7710 (ttp-170) REVERT: 1 247 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8135 (mtpt) REVERT: 1 339 GLU cc_start: 0.7420 (OUTLIER) cc_final: 0.7070 (tm-30) REVERT: 1 453 ARG cc_start: 0.8307 (tmm-80) cc_final: 0.7686 (ttm-80) REVERT: 2 31 ASP cc_start: 0.7956 (m-30) cc_final: 0.7670 (m-30) REVERT: 3 126 GLU cc_start: 0.7850 (mp0) cc_final: 0.7563 (mp0) REVERT: 4 38 GLN cc_start: 0.8477 (mm-40) cc_final: 0.8158 (mm110) REVERT: 4 255 ARG cc_start: 0.8338 (ttm170) cc_final: 0.8057 (ttp-110) REVERT: 5 59 ASN cc_start: 0.9138 (OUTLIER) cc_final: 0.8923 (p0) REVERT: 7 56 LYS cc_start: 0.8243 (mtmm) cc_final: 0.7609 (mtpt) REVERT: 7 78 GLU cc_start: 0.8670 (OUTLIER) cc_final: 0.8399 (mp0) REVERT: 7 142 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7711 (mt-10) REVERT: 9 40 ARG cc_start: 0.7528 (ttt-90) cc_final: 0.7273 (ttt180) REVERT: A 61 MET cc_start: 0.8271 (mpp) cc_final: 0.7883 (mmm) REVERT: C 59 SER cc_start: 0.9084 (OUTLIER) cc_final: 0.8866 (p) REVERT: C 92 ASN cc_start: 0.8157 (p0) cc_final: 0.7950 (p0) REVERT: C 97 LYS cc_start: 0.8316 (tttp) cc_final: 0.8025 (tppp) REVERT: D 115 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.7522 (mt) REVERT: D 116 PHE cc_start: 0.7721 (m-10) cc_final: 0.7381 (m-10) REVERT: E 60 LYS cc_start: 0.7813 (OUTLIER) cc_final: 0.7596 (mttp) REVERT: E 115 LEU cc_start: 0.7211 (pp) cc_final: 0.6916 (tm) REVERT: E 121 VAL cc_start: 0.8772 (OUTLIER) cc_final: 0.8522 (m) REVERT: G 92 ASN cc_start: 0.7803 (OUTLIER) cc_final: 0.7251 (p0) REVERT: G 95 ILE cc_start: 0.7465 (mm) cc_final: 0.7195 (mp) REVERT: H 61 MET cc_start: 0.8322 (mmt) cc_final: 0.7987 (mmm) REVERT: H 92 ASN cc_start: 0.7101 (p0) cc_final: 0.6820 (p0) REVERT: H 107 PHE cc_start: 0.8245 (t80) cc_final: 0.7786 (t80) REVERT: J 59 SER cc_start: 0.8985 (m) cc_final: 0.8524 (p) REVERT: J 84 SER cc_start: 0.9095 (m) cc_final: 0.8660 (p) REVERT: P 72 ASP cc_start: 0.7462 (t0) cc_final: 0.7061 (t70) REVERT: P 175 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7221 (tm-30) REVERT: Q 49 GLN cc_start: 0.8178 (pt0) cc_final: 0.7922 (pt0) REVERT: T 237 ASP cc_start: 0.7714 (m-30) cc_final: 0.7222 (m-30) REVERT: T 287 MET cc_start: 0.8520 (OUTLIER) cc_final: 0.8034 (tpp) REVERT: T 496 ARG cc_start: 0.7977 (mtt-85) cc_final: 0.7547 (mtt90) REVERT: T 539 ASN cc_start: 0.8630 (m-40) cc_final: 0.8308 (m-40) REVERT: T 551 LYS cc_start: 0.7946 (ptpp) cc_final: 0.7465 (ptmm) REVERT: T 555 ARG cc_start: 0.7193 (mtt-85) cc_final: 0.6718 (mtt90) REVERT: T 556 LYS cc_start: 0.7471 (mtmt) cc_final: 0.7260 (mtmm) REVERT: U 220 ARG cc_start: 0.8829 (OUTLIER) cc_final: 0.8578 (mpp80) REVERT: U 385 THR cc_start: 0.8699 (m) cc_final: 0.8388 (p) REVERT: U 522 GLU cc_start: 0.7157 (mp0) cc_final: 0.6843 (mp0) REVERT: U 535 ILE cc_start: 0.8715 (mt) cc_final: 0.8472 (mm) REVERT: U 539 ASN cc_start: 0.8872 (m110) cc_final: 0.8604 (m-40) REVERT: U 547 ASP cc_start: 0.7574 (t70) cc_final: 0.7260 (t0) REVERT: U 550 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.7983 (tm) REVERT: U 555 ARG cc_start: 0.7465 (mtt90) cc_final: 0.7201 (mtt-85) REVERT: V 50 LYS cc_start: 0.8328 (ttmt) cc_final: 0.8098 (tmmt) REVERT: V 64 GLN cc_start: 0.8301 (mt0) cc_final: 0.8070 (mm-40) REVERT: V 199 ARG cc_start: 0.8059 (mmt180) cc_final: 0.7537 (mtm110) REVERT: X 158 GLU cc_start: 0.7738 (pm20) cc_final: 0.7461 (pm20) REVERT: X 229 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7443 (tp30) REVERT: X 266 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8312 (tt) REVERT: X 448 GLN cc_start: 0.7935 (mt0) cc_final: 0.7665 (mp10) REVERT: X 456 THR cc_start: 0.8402 (OUTLIER) cc_final: 0.8076 (t) REVERT: X 484 MET cc_start: 0.7983 (OUTLIER) cc_final: 0.7746 (tpp) REVERT: X 493 LYS cc_start: 0.8098 (tmmt) cc_final: 0.7875 (ttmm) REVERT: X 550 LYS cc_start: 0.8054 (ptpp) cc_final: 0.7733 (pptt) REVERT: Y 80 MET cc_start: 0.8133 (mmm) cc_final: 0.7917 (mmm) REVERT: Y 149 GLU cc_start: 0.6265 (OUTLIER) cc_final: 0.5993 (mp0) REVERT: Y 411 LYS cc_start: 0.8099 (ttmm) cc_final: 0.7750 (ttpt) REVERT: Y 419 ILE cc_start: 0.7676 (OUTLIER) cc_final: 0.7465 (mp) REVERT: Y 504 LYS cc_start: 0.5600 (mtpp) cc_final: 0.5186 (mptt) REVERT: Z 292 GLN cc_start: 0.7842 (tt0) cc_final: 0.7396 (tt0) REVERT: Z 404 GLN cc_start: 0.8881 (mt0) cc_final: 0.8676 (mt0) REVERT: Z 484 MET cc_start: 0.7175 (tpp) cc_final: 0.6571 (tpp) REVERT: Z 492 ILE cc_start: 0.8188 (OUTLIER) cc_final: 0.7908 (mm) REVERT: Z 535 LYS cc_start: 0.7750 (OUTLIER) cc_final: 0.6951 (mmmt) REVERT: L 24 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8650 (pp) REVERT: L 69 ASP cc_start: 0.7999 (m-30) cc_final: 0.7654 (m-30) REVERT: L 72 ASP cc_start: 0.7866 (m-30) cc_final: 0.7485 (m-30) REVERT: L 212 GLU cc_start: 0.7824 (pt0) cc_final: 0.7480 (pm20) REVERT: L 232 LYS cc_start: 0.8755 (ptpt) cc_final: 0.8375 (pmtt) REVERT: L 453 ARG cc_start: 0.8308 (tmm-80) cc_final: 0.7633 (ttm-80) REVERT: N 31 ASP cc_start: 0.7931 (m-30) cc_final: 0.7620 (m-30) REVERT: O 197 ASP cc_start: 0.8266 (m-30) cc_final: 0.8028 (m-30) REVERT: W 124 ASN cc_start: 0.8347 (t0) cc_final: 0.7955 (m-40) REVERT: a 59 ASN cc_start: 0.9110 (OUTLIER) cc_final: 0.8786 (p0) REVERT: c 47 GLU cc_start: 0.6755 (mp0) cc_final: 0.6341 (mp0) REVERT: c 56 LYS cc_start: 0.8318 (mtmm) cc_final: 0.7694 (mtpt) REVERT: c 142 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7705 (mt-10) REVERT: f 104 LEU cc_start: 0.7780 (OUTLIER) cc_final: 0.7444 (mt) REVERT: h 59 SER cc_start: 0.8931 (OUTLIER) cc_final: 0.8694 (p) REVERT: i 115 LEU cc_start: 0.8430 (pp) cc_final: 0.7705 (mt) REVERT: j 60 LYS cc_start: 0.8025 (mttm) cc_final: 0.7745 (mttp) REVERT: j 115 LEU cc_start: 0.7682 (pp) cc_final: 0.7147 (tm) REVERT: l 60 LYS cc_start: 0.7577 (mttp) cc_final: 0.7077 (mmmm) REVERT: p 131 ASN cc_start: 0.8674 (p0) cc_final: 0.8453 (p0) REVERT: p 251 LEU cc_start: 0.9036 (tp) cc_final: 0.8566 (mt) REVERT: p 324 LYS cc_start: 0.7580 (OUTLIER) cc_final: 0.7276 (ttmt) REVERT: q 101 ARG cc_start: 0.8087 (ttp80) cc_final: 0.7791 (ttp-110) REVERT: q 136 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7820 (tp30) REVERT: q 186 MET cc_start: 0.5779 (mmm) cc_final: 0.5480 (mmm) REVERT: r 40 GLN cc_start: 0.7417 (tp-100) cc_final: 0.6888 (tp-100) REVERT: r 49 GLN cc_start: 0.8493 (pt0) cc_final: 0.8203 (pt0) REVERT: r 52 TYR cc_start: 0.6147 (m-80) cc_final: 0.5864 (m-10) REVERT: s 85 GLN cc_start: 0.7739 (mt0) cc_final: 0.7441 (mt0) REVERT: s 127 PHE cc_start: 0.8119 (m-80) cc_final: 0.7674 (m-80) REVERT: t 62 MET cc_start: 0.7625 (ptp) cc_final: 0.7259 (ptt) REVERT: t 244 ARG cc_start: 0.8001 (tpp-160) cc_final: 0.7604 (ttp80) REVERT: u 92 ASP cc_start: 0.7949 (m-30) cc_final: 0.7690 (m-30) REVERT: u 237 ASP cc_start: 0.7575 (m-30) cc_final: 0.7129 (m-30) REVERT: u 447 LYS cc_start: 0.8075 (ttmm) cc_final: 0.7449 (OUTLIER) REVERT: u 496 ARG cc_start: 0.7853 (mtt-85) cc_final: 0.7650 (mtt90) REVERT: u 539 ASN cc_start: 0.8668 (m-40) cc_final: 0.8354 (m-40) REVERT: u 549 HIS cc_start: 0.7878 (t-90) cc_final: 0.7592 (t70) REVERT: u 551 LYS cc_start: 0.7851 (ptpp) cc_final: 0.7473 (ptmm) REVERT: u 553 GLU cc_start: 0.7871 (tp30) cc_final: 0.7193 (tp30) REVERT: u 555 ARG cc_start: 0.7340 (mtt-85) cc_final: 0.6868 (mtt90) REVERT: u 556 LYS cc_start: 0.7471 (mtmt) cc_final: 0.7217 (mtmm) REVERT: v 326 ASP cc_start: 0.7774 (OUTLIER) cc_final: 0.7545 (m-30) REVERT: v 385 THR cc_start: 0.8659 (m) cc_final: 0.8359 (p) REVERT: v 447 LYS cc_start: 0.7261 (mttt) cc_final: 0.6836 (tppt) REVERT: v 511 LYS cc_start: 0.8237 (mmmm) cc_final: 0.7857 (ptpt) REVERT: w 43 LYS cc_start: 0.6820 (OUTLIER) cc_final: 0.6597 (mmpt) REVERT: w 521 GLU cc_start: 0.7242 (pt0) cc_final: 0.6933 (tt0) REVERT: x 266 LEU cc_start: 0.8872 (OUTLIER) cc_final: 0.8210 (tt) REVERT: x 448 GLN cc_start: 0.7901 (mt0) cc_final: 0.7608 (mp10) REVERT: x 456 THR cc_start: 0.8448 (m) cc_final: 0.8042 (t) REVERT: x 550 LYS cc_start: 0.8247 (ptpp) cc_final: 0.7933 (pptt) REVERT: y 215 GLU cc_start: 0.7635 (mm-30) cc_final: 0.7357 (mm-30) REVERT: y 226 GLU cc_start: 0.7690 (tp30) cc_final: 0.7440 (tp30) REVERT: y 318 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8713 (tm) REVERT: y 419 ILE cc_start: 0.7693 (OUTLIER) cc_final: 0.7460 (mp) REVERT: y 437 ARG cc_start: 0.7152 (mtt-85) cc_final: 0.6770 (mmm160) REVERT: y 533 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7412 (pm20) REVERT: z 82 ASP cc_start: 0.7578 (t0) cc_final: 0.6789 (t0) REVERT: z 437 ARG cc_start: 0.7800 (mtt-85) cc_final: 0.7323 (mmm160) REVERT: z 535 LYS cc_start: 0.7962 (mttm) cc_final: 0.7222 (mmmt) outliers start: 404 outliers final: 183 residues processed: 1562 average time/residue: 1.6145 time to fit residues: 3569.0118 Evaluate side-chains 1407 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 218 poor density : 1189 time to evaluate : 9.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 1 residue 118 ARG Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 198 GLU Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 283 ASP Chi-restraints excluded: chain 1 residue 327 LYS Chi-restraints excluded: chain 1 residue 339 GLU Chi-restraints excluded: chain 1 residue 609 ARG Chi-restraints excluded: chain 2 residue 30 SER Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 13 TYR Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 131 SER Chi-restraints excluded: chain 5 residue 59 ASN Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 68 THR Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain E residue 60 LYS Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 119 LEU Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 234 VAL Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 134 LEU Chi-restraints excluded: chain P residue 158 THR Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 216 LEU Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain S residue 279 LYS Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 287 MET Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 442 VAL Chi-restraints excluded: chain T residue 532 VAL Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 220 ARG Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 514 VAL Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 514 VAL Chi-restraints excluded: chain V residue 529 ASN Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 226 GLU Chi-restraints excluded: chain X residue 229 GLU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 456 THR Chi-restraints excluded: chain X residue 480 ASP Chi-restraints excluded: chain X residue 484 MET Chi-restraints excluded: chain X residue 491 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 383 THR Chi-restraints excluded: chain Y residue 419 ILE Chi-restraints excluded: chain Y residue 452 VAL Chi-restraints excluded: chain Z residue 50 VAL Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 489 VAL Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain Z residue 523 ASP Chi-restraints excluded: chain Z residue 532 SER Chi-restraints excluded: chain Z residue 535 LYS Chi-restraints excluded: chain Z residue 559 VAL Chi-restraints excluded: chain K residue 59 ASP Chi-restraints excluded: chain L residue 24 LEU Chi-restraints excluded: chain L residue 178 LEU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 327 LYS Chi-restraints excluded: chain N residue 30 SER Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 209 ASP Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 156 ASP Chi-restraints excluded: chain O residue 192 VAL Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain W residue 251 SER Chi-restraints excluded: chain a residue 59 ASN Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 142 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain f residue 59 SER Chi-restraints excluded: chain f residue 68 THR Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain i residue 59 SER Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain i residue 100 VAL Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain j residue 62 VAL Chi-restraints excluded: chain j residue 100 VAL Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain n residue 84 SER Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain p residue 110 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 234 VAL Chi-restraints excluded: chain p residue 309 GLU Chi-restraints excluded: chain p residue 324 LYS Chi-restraints excluded: chain q residue 107 SER Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 132 SER Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain q residue 170 LEU Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 216 LEU Chi-restraints excluded: chain t residue 223 VAL Chi-restraints excluded: chain t residue 248 GLU Chi-restraints excluded: chain u residue 102 SER Chi-restraints excluded: chain u residue 125 ASP Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 164 THR Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 193 ILE Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain v residue 58 LEU Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 90 VAL Chi-restraints excluded: chain v residue 129 VAL Chi-restraints excluded: chain v residue 152 ASN Chi-restraints excluded: chain v residue 193 ILE Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 326 ASP Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain v residue 516 ASP Chi-restraints excluded: chain v residue 518 VAL Chi-restraints excluded: chain v residue 532 VAL Chi-restraints excluded: chain w residue 43 LYS Chi-restraints excluded: chain w residue 287 MET Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 456 VAL Chi-restraints excluded: chain w residue 481 THR Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 266 LEU Chi-restraints excluded: chain x residue 385 ARG Chi-restraints excluded: chain x residue 491 ASP Chi-restraints excluded: chain y residue 193 ILE Chi-restraints excluded: chain y residue 251 MET Chi-restraints excluded: chain y residue 318 LEU Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 419 ILE Chi-restraints excluded: chain y residue 452 VAL Chi-restraints excluded: chain y residue 492 ILE Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 50 VAL Chi-restraints excluded: chain z residue 191 VAL Chi-restraints excluded: chain z residue 232 VAL Chi-restraints excluded: chain z residue 306 SER Chi-restraints excluded: chain z residue 532 SER Chi-restraints excluded: chain z residue 559 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 453 optimal weight: 3.9990 chunk 1215 optimal weight: 0.5980 chunk 266 optimal weight: 5.9990 chunk 792 optimal weight: 0.7980 chunk 333 optimal weight: 0.2980 chunk 1350 optimal weight: 0.7980 chunk 1121 optimal weight: 2.9990 chunk 625 optimal weight: 2.9990 chunk 112 optimal weight: 10.0000 chunk 446 optimal weight: 0.9980 chunk 709 optimal weight: 2.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 365 GLN 1 394 GLN ** 1 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 256 GLN 5 59 ASN 7 24 GLN B 92 ASN C 98 GLN D 98 GLN E 92 ASN F 98 GLN J 92 ASN P 65 ASN R 110 GLN ** R 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 134 ASN T 549 HIS U 264 GLN U 497 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 398 ASN Y 144 HIS Z 286 ASN L 365 GLN L 394 GLN O 256 GLN O 269 GLN c 24 GLN f 92 ASN h 98 GLN i 92 ASN i 98 GLN j 98 GLN k 98 GLN ** m 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 92 ASN o 98 GLN s 110 GLN ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 241 HIS ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 264 GLN ** v 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 78 GLN y 144 HIS y 278 GLN y 448 GLN z 286 ASN z 448 GLN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8070 moved from start: 0.3762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 109372 Z= 0.172 Angle : 0.550 14.159 148322 Z= 0.281 Chirality : 0.042 0.306 17378 Planarity : 0.004 0.058 19020 Dihedral : 6.325 179.896 15357 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.55 % Favored : 96.33 % Rotamer: Outliers : 2.75 % Allowed : 19.08 % Favored : 78.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.07), residues: 14076 helix: 0.68 (0.06), residues: 7902 sheet: -0.87 (0.15), residues: 1270 loop : -0.63 (0.09), residues: 4904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP e 73 HIS 0.008 0.001 HIS V 61 PHE 0.036 0.001 PHE I 107 TYR 0.021 0.001 TYR 4 211 ARG 0.012 0.000 ARG U 283 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1643 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 1333 time to evaluate : 9.071 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7255 (mt-10) cc_final: 0.7027 (mt-10) REVERT: 1 69 ASP cc_start: 0.8000 (m-30) cc_final: 0.7603 (m-30) REVERT: 1 247 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.8097 (mtpt) REVERT: 1 387 ARG cc_start: 0.8169 (mtp180) cc_final: 0.7922 (mtp85) REVERT: 1 422 ASP cc_start: 0.7800 (m-30) cc_final: 0.7538 (m-30) REVERT: 1 453 ARG cc_start: 0.8343 (tmm-80) cc_final: 0.7777 (ttm-80) REVERT: 2 31 ASP cc_start: 0.7816 (m-30) cc_final: 0.7534 (m-30) REVERT: 2 344 GLN cc_start: 0.8180 (pm20) cc_final: 0.7758 (pm20) REVERT: 3 126 GLU cc_start: 0.7805 (mp0) cc_final: 0.7377 (mm-30) REVERT: 4 38 GLN cc_start: 0.8427 (mm-40) cc_final: 0.8185 (mm110) REVERT: 5 59 ASN cc_start: 0.9015 (OUTLIER) cc_final: 0.8806 (p0) REVERT: 6 30 ASN cc_start: 0.8482 (p0) cc_final: 0.8213 (p0) REVERT: 7 56 LYS cc_start: 0.8220 (mtmm) cc_final: 0.7565 (mtpt) REVERT: 7 78 GLU cc_start: 0.8636 (OUTLIER) cc_final: 0.8327 (mp0) REVERT: 7 142 GLU cc_start: 0.7926 (OUTLIER) cc_final: 0.7666 (mt-10) REVERT: 9 40 ARG cc_start: 0.7527 (ttt-90) cc_final: 0.7293 (ttt180) REVERT: A 61 MET cc_start: 0.8318 (mpp) cc_final: 0.7952 (mmm) REVERT: A 104 LEU cc_start: 0.7872 (mt) cc_final: 0.7600 (mt) REVERT: C 81 MET cc_start: 0.8472 (ttp) cc_final: 0.8230 (ttp) REVERT: C 97 LYS cc_start: 0.8243 (tttp) cc_final: 0.7923 (tppp) REVERT: D 115 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.7615 (mt) REVERT: D 116 PHE cc_start: 0.7614 (m-10) cc_final: 0.7290 (m-10) REVERT: E 60 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7645 (mttp) REVERT: E 98 GLN cc_start: 0.6968 (OUTLIER) cc_final: 0.6409 (tp-100) REVERT: E 121 VAL cc_start: 0.8783 (OUTLIER) cc_final: 0.8516 (m) REVERT: E 123 LEU cc_start: 0.8023 (tt) cc_final: 0.7773 (tt) REVERT: F 119 LEU cc_start: 0.7724 (OUTLIER) cc_final: 0.7359 (tt) REVERT: G 92 ASN cc_start: 0.7652 (OUTLIER) cc_final: 0.7056 (p0) REVERT: G 95 ILE cc_start: 0.7495 (mm) cc_final: 0.7249 (mp) REVERT: H 61 MET cc_start: 0.8205 (mmt) cc_final: 0.7906 (mmm) REVERT: J 59 SER cc_start: 0.8989 (m) cc_final: 0.8568 (p) REVERT: J 84 SER cc_start: 0.9084 (m) cc_final: 0.8812 (p) REVERT: P 72 ASP cc_start: 0.7355 (t0) cc_final: 0.6932 (t70) REVERT: P 175 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.7107 (tm-30) REVERT: Q 49 GLN cc_start: 0.8138 (pt0) cc_final: 0.7908 (pt0) REVERT: R 62 GLU cc_start: 0.6252 (OUTLIER) cc_final: 0.5851 (tt0) REVERT: T 84 LEU cc_start: 0.8597 (mt) cc_final: 0.8143 (mt) REVERT: T 237 ASP cc_start: 0.7540 (m-30) cc_final: 0.7048 (m-30) REVERT: T 539 ASN cc_start: 0.8591 (m-40) cc_final: 0.8261 (m-40) REVERT: T 553 GLU cc_start: 0.7676 (tp30) cc_final: 0.6974 (tp30) REVERT: T 555 ARG cc_start: 0.7322 (mtt-85) cc_final: 0.6651 (mtt90) REVERT: T 556 LYS cc_start: 0.7445 (mtmt) cc_final: 0.7220 (mtmm) REVERT: U 385 THR cc_start: 0.8643 (m) cc_final: 0.8349 (p) REVERT: U 535 ILE cc_start: 0.8689 (mt) cc_final: 0.8444 (mm) REVERT: U 539 ASN cc_start: 0.8870 (m110) cc_final: 0.8606 (m-40) REVERT: U 550 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7909 (tm) REVERT: U 555 ARG cc_start: 0.7439 (mtt90) cc_final: 0.7190 (mtt-85) REVERT: V 50 LYS cc_start: 0.8302 (ttmt) cc_final: 0.8053 (tmmt) REVERT: V 199 ARG cc_start: 0.8051 (mmt180) cc_final: 0.7559 (mtm110) REVERT: V 522 GLU cc_start: 0.7688 (tt0) cc_final: 0.7385 (tt0) REVERT: X 74 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8800 (mt) REVERT: X 266 LEU cc_start: 0.8713 (OUTLIER) cc_final: 0.8189 (tt) REVERT: X 383 THR cc_start: 0.8875 (m) cc_final: 0.8515 (p) REVERT: X 448 GLN cc_start: 0.7964 (mt0) cc_final: 0.7681 (mp10) REVERT: X 484 MET cc_start: 0.7969 (OUTLIER) cc_final: 0.7701 (tpp) REVERT: X 487 TYR cc_start: 0.8461 (t80) cc_final: 0.8257 (t80) REVERT: X 493 LYS cc_start: 0.8104 (tmmt) cc_final: 0.7877 (ttmm) REVERT: X 550 LYS cc_start: 0.7997 (ptpp) cc_final: 0.7693 (pptt) REVERT: Y 80 MET cc_start: 0.8101 (mmm) cc_final: 0.7880 (mmm) REVERT: Y 149 GLU cc_start: 0.6121 (OUTLIER) cc_final: 0.5871 (mp0) REVERT: Y 411 LYS cc_start: 0.8020 (ttmm) cc_final: 0.7708 (ttpt) REVERT: Y 437 ARG cc_start: 0.6873 (mtt-85) cc_final: 0.6447 (mtm180) REVERT: Y 488 MET cc_start: 0.8878 (mmt) cc_final: 0.8617 (mmt) REVERT: Y 504 LYS cc_start: 0.5558 (mtpp) cc_final: 0.5150 (mptt) REVERT: Y 530 LEU cc_start: 0.6562 (OUTLIER) cc_final: 0.6262 (mt) REVERT: Y 533 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.7065 (pm20) REVERT: Z 292 GLN cc_start: 0.7809 (tt0) cc_final: 0.7459 (tt0) REVERT: Z 484 MET cc_start: 0.6973 (tpp) cc_final: 0.6353 (tpp) REVERT: Z 492 ILE cc_start: 0.8153 (OUTLIER) cc_final: 0.7912 (mm) REVERT: Z 535 LYS cc_start: 0.7846 (mttm) cc_final: 0.7052 (mmmt) REVERT: L 69 ASP cc_start: 0.7922 (m-30) cc_final: 0.7602 (m-30) REVERT: L 212 GLU cc_start: 0.7806 (pt0) cc_final: 0.7448 (pm20) REVERT: L 232 LYS cc_start: 0.8761 (ptpt) cc_final: 0.8477 (ptmm) REVERT: L 387 ARG cc_start: 0.8132 (mtp180) cc_final: 0.7867 (mtp85) REVERT: L 453 ARG cc_start: 0.8305 (tmm-80) cc_final: 0.7689 (ttm-80) REVERT: N 31 ASP cc_start: 0.7892 (m-30) cc_final: 0.7602 (m-30) REVERT: O 90 ILE cc_start: 0.7524 (OUTLIER) cc_final: 0.7323 (pt) REVERT: O 197 ASP cc_start: 0.8184 (m-30) cc_final: 0.7948 (m-30) REVERT: O 258 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8144 (ttpp) REVERT: O 299 GLU cc_start: 0.7471 (mt-10) cc_final: 0.7252 (mt-10) REVERT: W 124 ASN cc_start: 0.8341 (t0) cc_final: 0.7962 (m-40) REVERT: W 176 ARG cc_start: 0.8127 (mmm-85) cc_final: 0.7875 (mmm160) REVERT: b 30 ASN cc_start: 0.8479 (p0) cc_final: 0.8181 (p0) REVERT: b 114 ILE cc_start: 0.9209 (OUTLIER) cc_final: 0.9002 (mp) REVERT: c 56 LYS cc_start: 0.8289 (mtmm) cc_final: 0.7653 (mtpt) REVERT: c 60 GLN cc_start: 0.7494 (mm110) cc_final: 0.7191 (mp-120) REVERT: c 142 GLU cc_start: 0.7918 (OUTLIER) cc_final: 0.7667 (mt-10) REVERT: e 40 ARG cc_start: 0.7533 (ttt-90) cc_final: 0.7282 (ttt180) REVERT: f 104 LEU cc_start: 0.7643 (mt) cc_final: 0.7297 (mt) REVERT: h 59 SER cc_start: 0.8916 (OUTLIER) cc_final: 0.8705 (p) REVERT: h 97 LYS cc_start: 0.8233 (tttp) cc_final: 0.7818 (tppp) REVERT: i 115 LEU cc_start: 0.8459 (pp) cc_final: 0.7780 (mt) REVERT: j 60 LYS cc_start: 0.7986 (mttm) cc_final: 0.7750 (mttp) REVERT: j 115 LEU cc_start: 0.7758 (pp) cc_final: 0.7247 (tm) REVERT: k 119 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7891 (tt) REVERT: l 60 LYS cc_start: 0.7553 (mttp) cc_final: 0.7047 (mmmm) REVERT: l 115 LEU cc_start: 0.7237 (pp) cc_final: 0.6994 (pp) REVERT: n 104 LEU cc_start: 0.7326 (OUTLIER) cc_final: 0.7007 (mt) REVERT: o 84 SER cc_start: 0.8972 (m) cc_final: 0.8653 (p) REVERT: p 251 LEU cc_start: 0.8991 (tp) cc_final: 0.8476 (mt) REVERT: q 136 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7792 (tp30) REVERT: q 164 LYS cc_start: 0.8170 (OUTLIER) cc_final: 0.7843 (tmmt) REVERT: q 169 GLU cc_start: 0.7720 (tp30) cc_final: 0.7517 (tm-30) REVERT: r 40 GLN cc_start: 0.7422 (tp-100) cc_final: 0.6984 (tp-100) REVERT: r 49 GLN cc_start: 0.8445 (pt0) cc_final: 0.8204 (pt0) REVERT: r 52 TYR cc_start: 0.6078 (m-80) cc_final: 0.5851 (m-10) REVERT: s 85 GLN cc_start: 0.7691 (mt0) cc_final: 0.7415 (mt0) REVERT: s 127 PHE cc_start: 0.8118 (m-80) cc_final: 0.7716 (m-80) REVERT: t 62 MET cc_start: 0.7646 (ptp) cc_final: 0.7295 (ptt) REVERT: t 68 MET cc_start: 0.7511 (ttp) cc_final: 0.7290 (tmm) REVERT: t 220 LEU cc_start: 0.7571 (OUTLIER) cc_final: 0.6860 (mp) REVERT: t 244 ARG cc_start: 0.7983 (tpp-160) cc_final: 0.7528 (ttm170) REVERT: u 92 ASP cc_start: 0.7949 (m-30) cc_final: 0.7697 (m-30) REVERT: u 237 ASP cc_start: 0.7541 (m-30) cc_final: 0.7103 (m-30) REVERT: u 447 LYS cc_start: 0.8048 (ttmm) cc_final: 0.7341 (tppp) REVERT: u 496 ARG cc_start: 0.7783 (mtt-85) cc_final: 0.7552 (mtt90) REVERT: u 539 ASN cc_start: 0.8640 (m-40) cc_final: 0.8323 (m-40) REVERT: u 549 HIS cc_start: 0.7810 (t-90) cc_final: 0.7550 (t70) REVERT: u 551 LYS cc_start: 0.7781 (ptpp) cc_final: 0.7575 (ptmt) REVERT: u 553 GLU cc_start: 0.7614 (tp30) cc_final: 0.6932 (tp30) REVERT: u 555 ARG cc_start: 0.7270 (mtt-85) cc_final: 0.6874 (mtt180) REVERT: u 556 LYS cc_start: 0.7562 (mtmt) cc_final: 0.7295 (mtmm) REVERT: v 385 THR cc_start: 0.8613 (m) cc_final: 0.8038 (p) REVERT: v 447 LYS cc_start: 0.7174 (mttt) cc_final: 0.6844 (tppt) REVERT: v 511 LYS cc_start: 0.8080 (mmmm) cc_final: 0.7772 (mmpt) REVERT: w 43 LYS cc_start: 0.6830 (OUTLIER) cc_final: 0.6579 (mmpt) REVERT: w 479 ARG cc_start: 0.7714 (tpp-160) cc_final: 0.7455 (tpp-160) REVERT: w 510 ASP cc_start: 0.7977 (OUTLIER) cc_final: 0.7734 (m-30) REVERT: x 74 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8773 (mt) REVERT: x 448 GLN cc_start: 0.7882 (mt0) cc_final: 0.7599 (mp10) REVERT: x 456 THR cc_start: 0.8357 (m) cc_final: 0.8136 (t) REVERT: x 550 LYS cc_start: 0.8169 (ptpp) cc_final: 0.7849 (pptt) REVERT: y 168 ASP cc_start: 0.7881 (m-30) cc_final: 0.7593 (m-30) REVERT: y 226 GLU cc_start: 0.7698 (tp30) cc_final: 0.7407 (tp30) REVERT: y 437 ARG cc_start: 0.7137 (mtt-85) cc_final: 0.6772 (mmm160) REVERT: y 530 LEU cc_start: 0.6535 (OUTLIER) cc_final: 0.6294 (mt) REVERT: y 533 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7356 (pm20) REVERT: z 82 ASP cc_start: 0.7578 (t0) cc_final: 0.6948 (t0) REVERT: z 437 ARG cc_start: 0.7608 (mtt-85) cc_final: 0.7288 (mmm160) REVERT: z 535 LYS cc_start: 0.7930 (mttm) cc_final: 0.7210 (mmmt) REVERT: z 568 VAL cc_start: 0.8613 (t) cc_final: 0.8386 (m) outliers start: 310 outliers final: 136 residues processed: 1548 average time/residue: 1.6258 time to fit residues: 3549.7451 Evaluate side-chains 1386 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 1215 time to evaluate : 8.089 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 39 LYS Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 198 GLU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 258 GLU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 283 ASP Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 5 residue 59 ASN Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 114 ILE Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 149 ILE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 3 VAL Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain A residue 105 LEU Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain E residue 60 LYS Chi-restraints excluded: chain E residue 98 GLN Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 119 LEU Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain H residue 60 LYS Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain J residue 109 LEU Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 134 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain R residue 62 GLU Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 216 LEU Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 442 VAL Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 226 GLU Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 484 MET Chi-restraints excluded: chain X residue 491 ASP Chi-restraints excluded: chain X residue 492 ILE Chi-restraints excluded: chain X residue 505 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 530 LEU Chi-restraints excluded: chain Y residue 533 GLU Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 276 ILE Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 209 ASP Chi-restraints excluded: chain O residue 90 ILE Chi-restraints excluded: chain O residue 258 LYS Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain W residue 251 SER Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 114 ILE Chi-restraints excluded: chain b residue 138 SER Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 142 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain d residue 66 ASP Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain f residue 59 SER Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 84 SER Chi-restraints excluded: chain f residue 105 LEU Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain k residue 59 SER Chi-restraints excluded: chain k residue 119 LEU Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain n residue 84 SER Chi-restraints excluded: chain n residue 104 LEU Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain o residue 119 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 170 LEU Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 216 LEU Chi-restraints excluded: chain t residue 220 LEU Chi-restraints excluded: chain t residue 248 GLU Chi-restraints excluded: chain t residue 304 LEU Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain v residue 60 GLN Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 90 VAL Chi-restraints excluded: chain v residue 213 VAL Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain w residue 43 LYS Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 287 MET Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 465 ASP Chi-restraints excluded: chain w residue 510 ASP Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 74 LEU Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 530 LEU Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 191 VAL Chi-restraints excluded: chain z residue 286 ASN Chi-restraints excluded: chain z residue 532 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 1302 optimal weight: 3.9990 chunk 152 optimal weight: 0.7980 chunk 769 optimal weight: 2.9990 chunk 986 optimal weight: 0.8980 chunk 764 optimal weight: 4.9990 chunk 1136 optimal weight: 0.1980 chunk 754 optimal weight: 0.8980 chunk 1345 optimal weight: 2.9990 chunk 842 optimal weight: 0.8980 chunk 820 optimal weight: 0.0270 chunk 621 optimal weight: 5.9990 overall best weight: 0.5638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 56 GLN 0 79 HIS 1 394 GLN 1 430 GLN ** 1 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 189 HIS 3 256 GLN 7 24 GLN I 98 GLN J 92 ASN J 98 GLN P 65 ASN S 174 GLN T 134 ASN U 527 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 529 ASN V 539 ASN Y 123 ASN Y 204 HIS Z 286 ASN Z 337 GLN L 394 GLN O 256 GLN O 269 GLN a 59 ASN c 24 GLN c 38 ASN f 92 ASN i 98 GLN j 98 GLN k 98 GLN l 98 GLN m 92 ASN m 98 GLN o 92 ASN o 98 GLN s 110 GLN ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 174 GLN ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 358 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** v 471 GLN ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 78 GLN y 448 GLN ** z 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** z 440 GLN z 448 GLN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.3933 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 109372 Z= 0.161 Angle : 0.538 12.416 148322 Z= 0.275 Chirality : 0.041 0.302 17378 Planarity : 0.004 0.065 19020 Dihedral : 6.093 179.910 15355 Min Nonbonded Distance : 1.914 Molprobity Statistics. All-atom Clashscore : 9.61 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.48 % Favored : 96.41 % Rotamer: Outliers : 2.58 % Allowed : 19.76 % Favored : 77.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.07), residues: 14076 helix: 0.99 (0.06), residues: 7886 sheet: -0.69 (0.15), residues: 1252 loop : -0.52 (0.09), residues: 4938 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP e 73 HIS 0.007 0.001 HIS V 61 PHE 0.045 0.001 PHE I 107 TYR 0.026 0.001 TYR 9 14 ARG 0.013 0.000 ARG U 283 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1618 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 1328 time to evaluate : 8.471 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7248 (mt-10) cc_final: 0.7020 (mt-10) REVERT: 1 69 ASP cc_start: 0.8035 (m-30) cc_final: 0.7655 (m-30) REVERT: 1 247 LYS cc_start: 0.8445 (OUTLIER) cc_final: 0.8056 (mtpt) REVERT: 1 387 ARG cc_start: 0.8152 (mtp180) cc_final: 0.7915 (mtp85) REVERT: 1 422 ASP cc_start: 0.7758 (m-30) cc_final: 0.7518 (m-30) REVERT: 1 453 ARG cc_start: 0.8350 (tmm-80) cc_final: 0.7804 (ttm-80) REVERT: 2 31 ASP cc_start: 0.7830 (m-30) cc_final: 0.7542 (m-30) REVERT: 2 344 GLN cc_start: 0.8162 (pm20) cc_final: 0.7930 (pm20) REVERT: 3 126 GLU cc_start: 0.7780 (mp0) cc_final: 0.7320 (mm-30) REVERT: 4 38 GLN cc_start: 0.8415 (mm-40) cc_final: 0.8176 (mm110) REVERT: 6 30 ASN cc_start: 0.8525 (p0) cc_final: 0.8190 (p0) REVERT: 7 38 ASN cc_start: 0.8026 (t0) cc_final: 0.7817 (t0) REVERT: 7 56 LYS cc_start: 0.8219 (mtmm) cc_final: 0.7563 (mtpt) REVERT: 7 78 GLU cc_start: 0.8625 (OUTLIER) cc_final: 0.7882 (mp0) REVERT: 7 142 GLU cc_start: 0.7920 (OUTLIER) cc_final: 0.7659 (mt-10) REVERT: 9 16 TYR cc_start: 0.7557 (m-80) cc_final: 0.6953 (m-80) REVERT: 9 40 ARG cc_start: 0.7499 (ttt-90) cc_final: 0.7256 (ttt180) REVERT: A 61 MET cc_start: 0.8310 (mpp) cc_final: 0.7910 (mmm) REVERT: A 102 TYR cc_start: 0.8196 (m-10) cc_final: 0.7995 (m-80) REVERT: A 104 LEU cc_start: 0.7900 (mt) cc_final: 0.7622 (mt) REVERT: A 119 LEU cc_start: 0.8294 (OUTLIER) cc_final: 0.7389 (tp) REVERT: C 68 THR cc_start: 0.8772 (m) cc_final: 0.8501 (m) REVERT: C 81 MET cc_start: 0.8476 (ttp) cc_final: 0.8248 (ttp) REVERT: C 97 LYS cc_start: 0.8303 (tttp) cc_final: 0.8093 (tppp) REVERT: D 115 LEU cc_start: 0.8250 (OUTLIER) cc_final: 0.7515 (mt) REVERT: D 116 PHE cc_start: 0.7627 (m-10) cc_final: 0.7293 (m-10) REVERT: E 121 VAL cc_start: 0.8714 (OUTLIER) cc_final: 0.8446 (m) REVERT: E 123 LEU cc_start: 0.7949 (tt) cc_final: 0.7710 (tt) REVERT: G 92 ASN cc_start: 0.7592 (OUTLIER) cc_final: 0.6989 (p0) REVERT: I 92 ASN cc_start: 0.7792 (OUTLIER) cc_final: 0.7512 (p0) REVERT: J 59 SER cc_start: 0.8968 (m) cc_final: 0.8590 (p) REVERT: P 72 ASP cc_start: 0.7404 (t0) cc_final: 0.6949 (t70) REVERT: P 175 GLU cc_start: 0.7366 (OUTLIER) cc_final: 0.6977 (tm-30) REVERT: Q 40 GLN cc_start: 0.7146 (tp-100) cc_final: 0.6703 (tp40) REVERT: Q 49 GLN cc_start: 0.8098 (pt0) cc_final: 0.7893 (pt0) REVERT: R 62 GLU cc_start: 0.6249 (OUTLIER) cc_final: 0.5847 (tt0) REVERT: T 237 ASP cc_start: 0.7496 (m-30) cc_final: 0.7113 (m-30) REVERT: T 539 ASN cc_start: 0.8542 (m-40) cc_final: 0.8227 (m-40) REVERT: T 551 LYS cc_start: 0.7886 (ttpp) cc_final: 0.7677 (ttpp) REVERT: T 553 GLU cc_start: 0.7556 (tp30) cc_final: 0.6885 (tp30) REVERT: T 555 ARG cc_start: 0.7448 (mtt-85) cc_final: 0.7099 (mtt180) REVERT: T 556 LYS cc_start: 0.7478 (mtmt) cc_final: 0.7124 (mtmm) REVERT: U 385 THR cc_start: 0.8698 (m) cc_final: 0.8353 (p) REVERT: U 522 GLU cc_start: 0.7069 (mp0) cc_final: 0.6712 (mp0) REVERT: U 535 ILE cc_start: 0.8677 (mt) cc_final: 0.8429 (mm) REVERT: U 539 ASN cc_start: 0.8871 (m110) cc_final: 0.8610 (m-40) REVERT: U 547 ASP cc_start: 0.7672 (t70) cc_final: 0.7378 (t0) REVERT: U 550 LEU cc_start: 0.8170 (OUTLIER) cc_final: 0.7880 (tm) REVERT: U 555 ARG cc_start: 0.7416 (mtt90) cc_final: 0.7193 (mtt-85) REVERT: V 50 LYS cc_start: 0.8307 (ttmt) cc_final: 0.8056 (tmmt) REVERT: V 199 ARG cc_start: 0.8062 (mmt180) cc_final: 0.7572 (mtm110) REVERT: V 515 GLN cc_start: 0.7070 (OUTLIER) cc_final: 0.6758 (tm130) REVERT: V 522 GLU cc_start: 0.7675 (tt0) cc_final: 0.7380 (tt0) REVERT: X 74 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8766 (mt) REVERT: X 383 THR cc_start: 0.8853 (m) cc_final: 0.8505 (p) REVERT: X 448 GLN cc_start: 0.7973 (mt0) cc_final: 0.7680 (mp10) REVERT: X 493 LYS cc_start: 0.8094 (tmmt) cc_final: 0.7882 (ttmm) REVERT: X 550 LYS cc_start: 0.7986 (ptpp) cc_final: 0.7676 (pptt) REVERT: Y 80 MET cc_start: 0.8096 (mmm) cc_final: 0.7874 (mmm) REVERT: Y 149 GLU cc_start: 0.6069 (OUTLIER) cc_final: 0.5850 (mp0) REVERT: Y 318 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8790 (tm) REVERT: Y 411 LYS cc_start: 0.8051 (ttmm) cc_final: 0.7701 (ttpt) REVERT: Y 437 ARG cc_start: 0.6871 (mtt-85) cc_final: 0.6656 (mtp85) REVERT: Y 488 MET cc_start: 0.8858 (mmt) cc_final: 0.8648 (mmt) REVERT: Y 504 LYS cc_start: 0.5428 (mtpp) cc_final: 0.5043 (mptt) REVERT: Z 82 ASP cc_start: 0.7489 (t0) cc_final: 0.6802 (t0) REVERT: Z 292 GLN cc_start: 0.7784 (tt0) cc_final: 0.7489 (tt0) REVERT: Z 346 LEU cc_start: 0.9280 (OUTLIER) cc_final: 0.8959 (mp) REVERT: Z 484 MET cc_start: 0.6999 (tpp) cc_final: 0.6315 (tpp) REVERT: Z 492 ILE cc_start: 0.8121 (OUTLIER) cc_final: 0.7899 (mm) REVERT: L 69 ASP cc_start: 0.7915 (m-30) cc_final: 0.7594 (m-30) REVERT: L 232 LYS cc_start: 0.8764 (ptpt) cc_final: 0.8481 (ptmm) REVERT: L 387 ARG cc_start: 0.8110 (mtp180) cc_final: 0.7856 (mtp85) REVERT: L 453 ARG cc_start: 0.8304 (tmm-80) cc_final: 0.7711 (ttm-80) REVERT: N 31 ASP cc_start: 0.7833 (m-30) cc_final: 0.7543 (m-30) REVERT: O 197 ASP cc_start: 0.8179 (m-30) cc_final: 0.7950 (m-30) REVERT: O 258 LYS cc_start: 0.8296 (OUTLIER) cc_final: 0.8081 (ttpp) REVERT: O 269 GLN cc_start: 0.8310 (pt0) cc_final: 0.7982 (tt0) REVERT: O 299 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7221 (mt-10) REVERT: W 124 ASN cc_start: 0.8348 (t0) cc_final: 0.7982 (m-40) REVERT: a 59 ASN cc_start: 0.9122 (OUTLIER) cc_final: 0.8841 (p0) REVERT: a 104 ASP cc_start: 0.7983 (m-30) cc_final: 0.7162 (m-30) REVERT: a 111 LYS cc_start: 0.8525 (mttm) cc_final: 0.8266 (mmtt) REVERT: a 112 ARG cc_start: 0.8025 (OUTLIER) cc_final: 0.7338 (mtm-85) REVERT: b 30 ASN cc_start: 0.8445 (p0) cc_final: 0.8157 (p0) REVERT: b 84 SER cc_start: 0.8334 (OUTLIER) cc_final: 0.8022 (m) REVERT: b 114 ILE cc_start: 0.9216 (OUTLIER) cc_final: 0.8983 (mp) REVERT: c 28 VAL cc_start: 0.8157 (p) cc_final: 0.7913 (t) REVERT: c 56 LYS cc_start: 0.8267 (mtmm) cc_final: 0.7667 (tptt) REVERT: c 78 GLU cc_start: 0.8505 (OUTLIER) cc_final: 0.8294 (mp0) REVERT: e 40 ARG cc_start: 0.7530 (ttt-90) cc_final: 0.7283 (ttt180) REVERT: f 61 MET cc_start: 0.8311 (mmp) cc_final: 0.8025 (mmm) REVERT: f 104 LEU cc_start: 0.7592 (mt) cc_final: 0.7162 (mt) REVERT: h 59 SER cc_start: 0.8973 (OUTLIER) cc_final: 0.8756 (p) REVERT: i 115 LEU cc_start: 0.8442 (pp) cc_final: 0.7784 (mt) REVERT: j 60 LYS cc_start: 0.7992 (mttm) cc_final: 0.7787 (mttp) REVERT: j 115 LEU cc_start: 0.7808 (pp) cc_final: 0.7396 (tm) REVERT: j 123 LEU cc_start: 0.7642 (OUTLIER) cc_final: 0.7427 (mp) REVERT: k 95 ILE cc_start: 0.7929 (mm) cc_final: 0.7584 (mt) REVERT: k 119 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7853 (tt) REVERT: l 60 LYS cc_start: 0.7503 (mttp) cc_final: 0.6993 (mmmm) REVERT: l 92 ASN cc_start: 0.7582 (p0) cc_final: 0.7186 (p0) REVERT: l 115 LEU cc_start: 0.7267 (pp) cc_final: 0.7023 (pp) REVERT: m 61 MET cc_start: 0.8106 (mmt) cc_final: 0.7830 (mtt) REVERT: n 84 SER cc_start: 0.8670 (OUTLIER) cc_final: 0.8339 (p) REVERT: n 104 LEU cc_start: 0.7218 (mm) cc_final: 0.6879 (mt) REVERT: o 84 SER cc_start: 0.8925 (m) cc_final: 0.8649 (p) REVERT: p 131 ASN cc_start: 0.8612 (p0) cc_final: 0.8405 (p0) REVERT: p 251 LEU cc_start: 0.8981 (tp) cc_final: 0.8512 (mt) REVERT: p 257 MET cc_start: 0.7691 (mtp) cc_final: 0.7384 (mtt) REVERT: q 136 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7778 (tp30) REVERT: q 164 LYS cc_start: 0.8150 (OUTLIER) cc_final: 0.7853 (tmmt) REVERT: r 40 GLN cc_start: 0.7482 (tp-100) cc_final: 0.7034 (tp-100) REVERT: r 49 GLN cc_start: 0.8434 (pt0) cc_final: 0.8230 (pt0) REVERT: r 52 TYR cc_start: 0.5992 (m-80) cc_final: 0.5761 (m-10) REVERT: s 85 GLN cc_start: 0.7714 (mt0) cc_final: 0.7381 (mt0) REVERT: s 127 PHE cc_start: 0.8097 (m-80) cc_final: 0.7691 (m-80) REVERT: t 62 MET cc_start: 0.7602 (ptp) cc_final: 0.7274 (ptt) REVERT: t 218 LYS cc_start: 0.6230 (OUTLIER) cc_final: 0.5966 (ttpp) REVERT: t 220 LEU cc_start: 0.7379 (OUTLIER) cc_final: 0.6648 (mp) REVERT: t 244 ARG cc_start: 0.7911 (tpp-160) cc_final: 0.7551 (ttm170) REVERT: u 92 ASP cc_start: 0.7964 (m-30) cc_final: 0.7747 (m-30) REVERT: u 237 ASP cc_start: 0.7504 (m-30) cc_final: 0.7048 (m-30) REVERT: u 447 LYS cc_start: 0.8031 (ttmm) cc_final: 0.7352 (tppp) REVERT: u 496 ARG cc_start: 0.7773 (mtt-85) cc_final: 0.7554 (mtt90) REVERT: u 539 ASN cc_start: 0.8637 (m-40) cc_final: 0.8329 (m-40) REVERT: u 549 HIS cc_start: 0.7887 (t-90) cc_final: 0.7591 (t70) REVERT: u 551 LYS cc_start: 0.7782 (ptpp) cc_final: 0.7559 (ptmt) REVERT: u 553 GLU cc_start: 0.7487 (tp30) cc_final: 0.6853 (tp30) REVERT: u 555 ARG cc_start: 0.7295 (mtt-85) cc_final: 0.6861 (mtt180) REVERT: u 556 LYS cc_start: 0.7540 (mtmt) cc_final: 0.7231 (mtmm) REVERT: v 385 THR cc_start: 0.8656 (m) cc_final: 0.8055 (p) REVERT: v 390 VAL cc_start: 0.8537 (t) cc_final: 0.8198 (p) REVERT: v 511 LYS cc_start: 0.8091 (mmmm) cc_final: 0.7665 (ptpt) REVERT: w 43 LYS cc_start: 0.6785 (OUTLIER) cc_final: 0.6548 (mmpt) REVERT: w 510 ASP cc_start: 0.7992 (OUTLIER) cc_final: 0.7740 (m-30) REVERT: w 521 GLU cc_start: 0.7042 (pt0) cc_final: 0.6828 (tt0) REVERT: x 55 GLU cc_start: 0.6662 (tm-30) cc_final: 0.6436 (tm-30) REVERT: x 448 GLN cc_start: 0.7852 (mt0) cc_final: 0.7558 (mp10) REVERT: x 471 GLN cc_start: 0.7286 (tp-100) cc_final: 0.6985 (tp40) REVERT: x 550 LYS cc_start: 0.8121 (ptpp) cc_final: 0.7801 (pptt) REVERT: y 168 ASP cc_start: 0.7909 (m-30) cc_final: 0.7576 (m-30) REVERT: y 215 GLU cc_start: 0.7735 (mm-30) cc_final: 0.7415 (mm-30) REVERT: y 226 GLU cc_start: 0.7692 (tp30) cc_final: 0.7399 (tp30) REVERT: y 437 ARG cc_start: 0.7130 (mtt-85) cc_final: 0.6771 (mmm160) REVERT: y 530 LEU cc_start: 0.6573 (OUTLIER) cc_final: 0.6305 (mt) REVERT: y 533 GLU cc_start: 0.7640 (OUTLIER) cc_final: 0.7359 (pm20) REVERT: z 82 ASP cc_start: 0.7567 (t0) cc_final: 0.6950 (t0) REVERT: z 435 ARG cc_start: 0.7720 (tpp80) cc_final: 0.7510 (mmt90) REVERT: z 437 ARG cc_start: 0.7586 (mtt-85) cc_final: 0.7132 (mmm160) REVERT: z 535 LYS cc_start: 0.7962 (mttm) cc_final: 0.7225 (mmmt) REVERT: z 568 VAL cc_start: 0.8617 (t) cc_final: 0.8330 (m) outliers start: 290 outliers final: 134 residues processed: 1523 average time/residue: 1.5634 time to fit residues: 3400.5739 Evaluate side-chains 1392 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1223 time to evaluate : 9.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 198 GLU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 258 GLU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 2 residue 30 SER Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 131 SER Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 149 ILE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain A residue 119 LEU Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain H residue 60 LYS Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 92 ASN Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain R residue 62 GLU Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 216 LEU Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain S residue 242 VAL Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 442 VAL Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 515 GLN Chi-restraints excluded: chain V residue 529 ASN Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 124 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 492 ILE Chi-restraints excluded: chain X residue 505 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 318 LEU Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 346 LEU Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 276 ILE Chi-restraints excluded: chain N residue 30 SER Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 209 ASP Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 258 LYS Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain a residue 59 ASN Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 112 ARG Chi-restraints excluded: chain b residue 69 THR Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 114 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 78 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain e residue 88 GLU Chi-restraints excluded: chain f residue 59 SER Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 84 SER Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain i residue 59 SER Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain k residue 59 SER Chi-restraints excluded: chain k residue 119 LEU Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain n residue 84 SER Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 309 GLU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 132 SER Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 170 LEU Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 216 LEU Chi-restraints excluded: chain t residue 218 LYS Chi-restraints excluded: chain t residue 220 LEU Chi-restraints excluded: chain t residue 248 GLU Chi-restraints excluded: chain u residue 66 LEU Chi-restraints excluded: chain u residue 102 SER Chi-restraints excluded: chain u residue 125 ASP Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain v residue 167 LEU Chi-restraints excluded: chain v residue 213 VAL Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 430 VAL Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain w residue 43 LYS Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 287 MET Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 465 ASP Chi-restraints excluded: chain w residue 510 ASP Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 385 ARG Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 383 THR Chi-restraints excluded: chain y residue 530 LEU Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 431 LEU Chi-restraints excluded: chain z residue 439 ILE Chi-restraints excluded: chain z residue 532 SER Chi-restraints excluded: chain z residue 559 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 832 optimal weight: 6.9990 chunk 537 optimal weight: 2.9990 chunk 803 optimal weight: 0.1980 chunk 405 optimal weight: 0.5980 chunk 264 optimal weight: 9.9990 chunk 260 optimal weight: 2.9990 chunk 855 optimal weight: 3.9990 chunk 916 optimal weight: 4.9990 chunk 665 optimal weight: 0.1980 chunk 125 optimal weight: 2.9990 chunk 1057 optimal weight: 6.9990 overall best weight: 1.3984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 56 GLN 1 394 GLN ** 1 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 256 GLN 5 59 ASN 7 24 GLN 9 50 ASN E 98 GLN J 92 ASN Q 21 ASN T 134 ASN ** T 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 179 ASN ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 529 ASN Y 204 HIS ** Z 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 440 GLN ** L 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 GLN a 59 ASN c 24 GLN c 38 ASN f 92 ASN h 92 ASN i 92 ASN i 98 GLN j 98 GLN l 98 GLN m 92 ASN o 92 ASN o 98 GLN ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 448 GLN z 286 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.3981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.069 109372 Z= 0.246 Angle : 0.576 16.441 148322 Z= 0.294 Chirality : 0.044 0.364 17378 Planarity : 0.004 0.067 19020 Dihedral : 6.209 179.923 15353 Min Nonbonded Distance : 1.844 Molprobity Statistics. All-atom Clashscore : 9.79 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.67 % Favored : 96.21 % Rotamer: Outliers : 2.61 % Allowed : 20.16 % Favored : 77.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.07), residues: 14076 helix: 1.00 (0.06), residues: 7884 sheet: -0.72 (0.14), residues: 1290 loop : -0.52 (0.09), residues: 4902 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP 9 73 HIS 0.009 0.001 HIS V 61 PHE 0.033 0.001 PHE n 107 TYR 0.028 0.002 TYR T 453 ARG 0.010 0.000 ARG U 283 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1551 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1257 time to evaluate : 9.188 Fit side-chains revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7274 (mt-10) cc_final: 0.7067 (mt-10) REVERT: 1 109 LYS cc_start: 0.8411 (tptp) cc_final: 0.8161 (tmmt) REVERT: 1 247 LYS cc_start: 0.8443 (OUTLIER) cc_final: 0.8046 (mtpt) REVERT: 1 422 ASP cc_start: 0.7793 (m-30) cc_final: 0.7549 (m-30) REVERT: 1 453 ARG cc_start: 0.8364 (tmm-80) cc_final: 0.7765 (ttm-80) REVERT: 1 609 ARG cc_start: 0.8674 (mtp85) cc_final: 0.8402 (mtp85) REVERT: 2 31 ASP cc_start: 0.7810 (m-30) cc_final: 0.7543 (m-30) REVERT: 2 380 GLN cc_start: 0.7828 (tp40) cc_final: 0.7515 (tp40) REVERT: 3 126 GLU cc_start: 0.7776 (mp0) cc_final: 0.7267 (mm-30) REVERT: 4 38 GLN cc_start: 0.8456 (mm-40) cc_final: 0.8221 (mm110) REVERT: 5 59 ASN cc_start: 0.9213 (OUTLIER) cc_final: 0.8964 (p0) REVERT: 6 114 ILE cc_start: 0.9155 (OUTLIER) cc_final: 0.8813 (mp) REVERT: 7 38 ASN cc_start: 0.8051 (t0) cc_final: 0.7820 (t0) REVERT: 7 56 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7594 (mtpt) REVERT: 7 78 GLU cc_start: 0.8639 (OUTLIER) cc_final: 0.8330 (mp0) REVERT: 7 142 GLU cc_start: 0.7937 (OUTLIER) cc_final: 0.7683 (mt-10) REVERT: 9 40 ARG cc_start: 0.7558 (ttt-90) cc_final: 0.7304 (ttt180) REVERT: A 61 MET cc_start: 0.8366 (mpp) cc_final: 0.7958 (mmm) REVERT: A 104 LEU cc_start: 0.7938 (mt) cc_final: 0.7645 (mt) REVERT: C 60 LYS cc_start: 0.7790 (mtpp) cc_final: 0.7529 (mttt) REVERT: C 68 THR cc_start: 0.8835 (m) cc_final: 0.8564 (m) REVERT: C 81 MET cc_start: 0.8542 (ttp) cc_final: 0.8292 (ttp) REVERT: C 87 ASN cc_start: 0.7440 (m-40) cc_final: 0.7077 (t0) REVERT: D 115 LEU cc_start: 0.8152 (OUTLIER) cc_final: 0.7425 (mt) REVERT: D 116 PHE cc_start: 0.7638 (m-10) cc_final: 0.7330 (m-10) REVERT: E 121 VAL cc_start: 0.8885 (OUTLIER) cc_final: 0.8515 (m) REVERT: E 123 LEU cc_start: 0.7999 (tt) cc_final: 0.7739 (tt) REVERT: G 92 ASN cc_start: 0.7823 (OUTLIER) cc_final: 0.7294 (p0) REVERT: H 109 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.8156 (tp) REVERT: J 59 SER cc_start: 0.8928 (m) cc_final: 0.8558 (p) REVERT: M 257 MET cc_start: 0.7294 (OUTLIER) cc_final: 0.6902 (tmt) REVERT: P 72 ASP cc_start: 0.7419 (t0) cc_final: 0.6990 (t70) REVERT: P 175 GLU cc_start: 0.7404 (OUTLIER) cc_final: 0.7014 (tm-30) REVERT: T 84 LEU cc_start: 0.8739 (mt) cc_final: 0.8343 (mt) REVERT: T 237 ASP cc_start: 0.7585 (m-30) cc_final: 0.7104 (m-30) REVERT: T 539 ASN cc_start: 0.8601 (m-40) cc_final: 0.8351 (m-40) REVERT: T 553 GLU cc_start: 0.7553 (tp30) cc_final: 0.6965 (tp30) REVERT: T 555 ARG cc_start: 0.7292 (mtt-85) cc_final: 0.6828 (mtt90) REVERT: T 556 LYS cc_start: 0.7497 (mtmt) cc_final: 0.7265 (mtmm) REVERT: U 385 THR cc_start: 0.8680 (m) cc_final: 0.8366 (p) REVERT: U 482 GLU cc_start: 0.7728 (OUTLIER) cc_final: 0.7416 (tp30) REVERT: U 535 ILE cc_start: 0.8661 (mt) cc_final: 0.8430 (mm) REVERT: U 539 ASN cc_start: 0.8881 (m110) cc_final: 0.8611 (m-40) REVERT: U 547 ASP cc_start: 0.7747 (t70) cc_final: 0.7415 (t0) REVERT: U 550 LEU cc_start: 0.8213 (OUTLIER) cc_final: 0.7953 (tm) REVERT: U 555 ARG cc_start: 0.7420 (mtt90) cc_final: 0.7198 (mtt-85) REVERT: V 50 LYS cc_start: 0.8310 (ttmt) cc_final: 0.8053 (tmmt) REVERT: V 199 ARG cc_start: 0.8074 (mmt180) cc_final: 0.7565 (mtm110) REVERT: V 522 GLU cc_start: 0.7661 (tt0) cc_final: 0.7371 (tt0) REVERT: X 74 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8772 (mt) REVERT: X 448 GLN cc_start: 0.7990 (mt0) cc_final: 0.7698 (mp10) REVERT: X 493 LYS cc_start: 0.8076 (tmmt) cc_final: 0.7870 (ttmm) REVERT: X 550 LYS cc_start: 0.7984 (ptpp) cc_final: 0.7689 (pptt) REVERT: Y 80 MET cc_start: 0.8092 (mmm) cc_final: 0.7877 (mmm) REVERT: Y 149 GLU cc_start: 0.6197 (OUTLIER) cc_final: 0.5982 (mp0) REVERT: Y 318 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8808 (tm) REVERT: Y 411 LYS cc_start: 0.8069 (ttmm) cc_final: 0.7734 (ttpt) REVERT: Y 504 LYS cc_start: 0.5517 (mtpp) cc_final: 0.5177 (mmtt) REVERT: Y 533 GLU cc_start: 0.7416 (OUTLIER) cc_final: 0.7096 (pm20) REVERT: Z 82 ASP cc_start: 0.7523 (t0) cc_final: 0.6947 (t0) REVERT: Z 292 GLN cc_start: 0.7825 (tt0) cc_final: 0.7475 (tt0) REVERT: Z 484 MET cc_start: 0.7251 (tpp) cc_final: 0.6547 (tpp) REVERT: Z 492 ILE cc_start: 0.8106 (OUTLIER) cc_final: 0.7851 (mm) REVERT: L 69 ASP cc_start: 0.7919 (m-30) cc_final: 0.7564 (m-30) REVERT: L 232 LYS cc_start: 0.8789 (ptpt) cc_final: 0.8511 (ptmm) REVERT: L 387 ARG cc_start: 0.8145 (mtp180) cc_final: 0.7854 (mtp85) REVERT: L 453 ARG cc_start: 0.8295 (tmm-80) cc_final: 0.7687 (ttm-80) REVERT: N 31 ASP cc_start: 0.7826 (m-30) cc_final: 0.7529 (m-30) REVERT: N 40 GLN cc_start: 0.8186 (mt0) cc_final: 0.7887 (mt0) REVERT: N 380 GLN cc_start: 0.7722 (tp40) cc_final: 0.7509 (tp40) REVERT: O 197 ASP cc_start: 0.8232 (m-30) cc_final: 0.8004 (m-30) REVERT: O 257 ARG cc_start: 0.8290 (ttm110) cc_final: 0.8062 (ttm170) REVERT: O 258 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.8088 (ttpp) REVERT: O 269 GLN cc_start: 0.8396 (pt0) cc_final: 0.8007 (tt0) REVERT: W 124 ASN cc_start: 0.8328 (t0) cc_final: 0.7950 (m-40) REVERT: a 59 ASN cc_start: 0.9141 (OUTLIER) cc_final: 0.8868 (p0) REVERT: a 111 LYS cc_start: 0.8579 (mttm) cc_final: 0.8299 (mmtt) REVERT: a 112 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7370 (mtm-85) REVERT: b 114 ILE cc_start: 0.9200 (OUTLIER) cc_final: 0.8945 (mp) REVERT: c 28 VAL cc_start: 0.8283 (p) cc_final: 0.8024 (t) REVERT: c 56 LYS cc_start: 0.8267 (mtmm) cc_final: 0.7667 (tptm) REVERT: c 78 GLU cc_start: 0.8580 (OUTLIER) cc_final: 0.8328 (mp0) REVERT: e 40 ARG cc_start: 0.7528 (ttt-90) cc_final: 0.7278 (ttt180) REVERT: f 61 MET cc_start: 0.8327 (mmp) cc_final: 0.8028 (mmm) REVERT: f 104 LEU cc_start: 0.7577 (OUTLIER) cc_final: 0.7158 (mt) REVERT: g 104 LEU cc_start: 0.7835 (OUTLIER) cc_final: 0.7610 (mm) REVERT: h 59 SER cc_start: 0.8909 (OUTLIER) cc_final: 0.8707 (p) REVERT: h 97 LYS cc_start: 0.8167 (tttp) cc_final: 0.7768 (mmtm) REVERT: i 115 LEU cc_start: 0.8502 (pp) cc_final: 0.7824 (mt) REVERT: j 60 LYS cc_start: 0.7987 (mttm) cc_final: 0.7737 (mttp) REVERT: j 115 LEU cc_start: 0.7726 (pp) cc_final: 0.7334 (tm) REVERT: k 95 ILE cc_start: 0.7946 (mm) cc_final: 0.7675 (mt) REVERT: k 119 LEU cc_start: 0.8045 (OUTLIER) cc_final: 0.7828 (tt) REVERT: l 60 LYS cc_start: 0.7313 (mttp) cc_final: 0.6827 (mmmm) REVERT: l 92 ASN cc_start: 0.7738 (OUTLIER) cc_final: 0.7369 (p0) REVERT: m 61 MET cc_start: 0.8112 (mmt) cc_final: 0.7867 (mtt) REVERT: m 95 ILE cc_start: 0.8218 (mm) cc_final: 0.7909 (mm) REVERT: n 104 LEU cc_start: 0.7403 (OUTLIER) cc_final: 0.7053 (mt) REVERT: o 62 VAL cc_start: 0.8657 (t) cc_final: 0.8425 (t) REVERT: o 84 SER cc_start: 0.8991 (m) cc_final: 0.8673 (p) REVERT: p 131 ASN cc_start: 0.8674 (p0) cc_final: 0.8440 (p0) REVERT: p 251 LEU cc_start: 0.9001 (tp) cc_final: 0.8515 (mt) REVERT: q 136 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7751 (tp30) REVERT: q 164 LYS cc_start: 0.8177 (OUTLIER) cc_final: 0.7855 (tmmt) REVERT: r 40 GLN cc_start: 0.7455 (tp-100) cc_final: 0.6796 (tp-100) REVERT: r 49 GLN cc_start: 0.8553 (pt0) cc_final: 0.8331 (pt0) REVERT: s 85 GLN cc_start: 0.7714 (mt0) cc_final: 0.7363 (mt0) REVERT: s 127 PHE cc_start: 0.8104 (m-80) cc_final: 0.7700 (m-80) REVERT: t 62 MET cc_start: 0.7640 (ptp) cc_final: 0.7284 (ptt) REVERT: t 218 LYS cc_start: 0.6275 (OUTLIER) cc_final: 0.6063 (ttpp) REVERT: u 92 ASP cc_start: 0.7924 (m-30) cc_final: 0.7693 (m-30) REVERT: u 237 ASP cc_start: 0.7573 (m-30) cc_final: 0.7144 (m-30) REVERT: u 371 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7357 (pm20) REVERT: u 447 LYS cc_start: 0.8046 (ttmm) cc_final: 0.7370 (tppp) REVERT: u 496 ARG cc_start: 0.7817 (mtt-85) cc_final: 0.7581 (mtt90) REVERT: u 539 ASN cc_start: 0.8685 (m-40) cc_final: 0.8336 (m-40) REVERT: u 549 HIS cc_start: 0.7913 (t-90) cc_final: 0.7606 (t70) REVERT: u 553 GLU cc_start: 0.7483 (tp30) cc_final: 0.6861 (tp30) REVERT: u 555 ARG cc_start: 0.7323 (mtt-85) cc_final: 0.6912 (mtt180) REVERT: u 556 LYS cc_start: 0.7571 (mtmt) cc_final: 0.7291 (mtmm) REVERT: v 207 LYS cc_start: 0.8379 (OUTLIER) cc_final: 0.7798 (mtpt) REVERT: v 385 THR cc_start: 0.8693 (m) cc_final: 0.8336 (p) REVERT: v 483 MET cc_start: 0.7037 (tpt) cc_final: 0.6757 (tpt) REVERT: v 511 LYS cc_start: 0.8084 (mmmm) cc_final: 0.7663 (ptpt) REVERT: w 510 ASP cc_start: 0.8022 (OUTLIER) cc_final: 0.7780 (m-30) REVERT: w 521 GLU cc_start: 0.7070 (pt0) cc_final: 0.6843 (tt0) REVERT: x 448 GLN cc_start: 0.7886 (mt0) cc_final: 0.7622 (mt0) REVERT: x 471 GLN cc_start: 0.7296 (tp-100) cc_final: 0.7024 (tp40) REVERT: x 550 LYS cc_start: 0.8160 (ptpp) cc_final: 0.7805 (pptt) REVERT: y 168 ASP cc_start: 0.7909 (m-30) cc_final: 0.7562 (m-30) REVERT: y 226 GLU cc_start: 0.7690 (tp30) cc_final: 0.7434 (tp30) REVERT: y 318 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8696 (tm) REVERT: y 437 ARG cc_start: 0.7059 (mtt-85) cc_final: 0.6780 (mmm160) REVERT: y 530 LEU cc_start: 0.6486 (OUTLIER) cc_final: 0.6216 (mt) REVERT: y 533 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7342 (pm20) REVERT: z 69 SER cc_start: 0.8709 (m) cc_final: 0.8408 (p) REVERT: z 82 ASP cc_start: 0.7630 (t0) cc_final: 0.6995 (t0) REVERT: z 437 ARG cc_start: 0.7736 (mtt-85) cc_final: 0.7401 (mmm160) REVERT: z 535 LYS cc_start: 0.7891 (mttm) cc_final: 0.7190 (mmmt) REVERT: z 568 VAL cc_start: 0.8584 (t) cc_final: 0.8324 (m) outliers start: 294 outliers final: 170 residues processed: 1467 average time/residue: 1.5892 time to fit residues: 3298.2646 Evaluate side-chains 1430 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 1222 time to evaluate : 8.958 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 198 GLU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 608 ASP Chi-restraints excluded: chain 2 residue 30 SER Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 131 SER Chi-restraints excluded: chain 5 residue 27 ASP Chi-restraints excluded: chain 5 residue 59 ASN Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 114 ILE Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 3 VAL Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain B residue 68 THR Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain C residue 119 LEU Chi-restraints excluded: chain D residue 59 SER Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 119 LEU Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 109 LEU Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain M residue 257 MET Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 134 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 216 LEU Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain S residue 242 VAL Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 442 VAL Chi-restraints excluded: chain T residue 532 VAL Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 482 GLU Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 529 ASN Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 124 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 385 ARG Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 492 ILE Chi-restraints excluded: chain X residue 505 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 318 LEU Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 533 GLU Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain Z residue 557 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 276 ILE Chi-restraints excluded: chain N residue 30 SER Chi-restraints excluded: chain N residue 120 LEU Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 209 ASP Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 258 LYS Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain a residue 59 ASN Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 93 GLU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 112 ARG Chi-restraints excluded: chain b residue 69 THR Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 114 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 38 ASN Chi-restraints excluded: chain c residue 78 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 84 SER Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain g residue 104 LEU Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain h residue 92 ASN Chi-restraints excluded: chain i residue 59 SER Chi-restraints excluded: chain i residue 92 ASN Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain k residue 59 SER Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain k residue 119 LEU Chi-restraints excluded: chain l residue 92 ASN Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain m residue 92 ASN Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain n residue 104 LEU Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 309 GLU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 132 SER Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 218 LYS Chi-restraints excluded: chain t residue 220 LEU Chi-restraints excluded: chain t residue 248 GLU Chi-restraints excluded: chain t residue 304 LEU Chi-restraints excluded: chain u residue 102 SER Chi-restraints excluded: chain u residue 125 ASP Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 371 GLU Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain u residue 499 VAL Chi-restraints excluded: chain u residue 509 LEU Chi-restraints excluded: chain v residue 45 LEU Chi-restraints excluded: chain v residue 60 GLN Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 90 VAL Chi-restraints excluded: chain v residue 129 VAL Chi-restraints excluded: chain v residue 167 LEU Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 370 LYS Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 430 VAL Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain v residue 514 VAL Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 287 MET Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 465 ASP Chi-restraints excluded: chain w residue 510 ASP Chi-restraints excluded: chain w residue 537 LYS Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 385 ARG Chi-restraints excluded: chain y residue 103 VAL Chi-restraints excluded: chain y residue 318 LEU Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 383 THR Chi-restraints excluded: chain y residue 530 LEU Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 191 VAL Chi-restraints excluded: chain z residue 439 ILE Chi-restraints excluded: chain z residue 532 SER Chi-restraints excluded: chain z residue 557 GLU Chi-restraints excluded: chain z residue 559 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 1223 optimal weight: 4.9990 chunk 1289 optimal weight: 1.9990 chunk 1176 optimal weight: 1.9990 chunk 1253 optimal weight: 3.9990 chunk 1288 optimal weight: 0.0980 chunk 754 optimal weight: 0.9990 chunk 546 optimal weight: 3.9990 chunk 984 optimal weight: 0.7980 chunk 384 optimal weight: 6.9990 chunk 1133 optimal weight: 9.9990 chunk 1185 optimal weight: 2.9990 overall best weight: 1.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 44 ASN 1 394 GLN ** 1 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 256 GLN 5 59 ASN 7 24 GLN 9 50 ASN A 98 GLN E 98 GLN H 98 GLN J 98 GLN ** R 119 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 134 ASN ** T 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 527 GLN V 529 ASN ** Z 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 56 GLN L 206 GLN ** L 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 GLN a 59 ASN c 24 GLN c 38 ASN h 92 ASN i 98 GLN j 98 GLN l 98 GLN m 92 ASN n 92 ASN ** o 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 98 GLN ** r 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 110 GLN ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 471 GLN v 539 ASN ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 78 GLN z 286 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8086 moved from start: 0.4055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 109372 Z= 0.220 Angle : 0.564 11.388 148322 Z= 0.289 Chirality : 0.043 0.339 17378 Planarity : 0.004 0.070 19020 Dihedral : 6.179 179.907 15353 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 9.81 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.65 % Favored : 96.23 % Rotamer: Outliers : 2.35 % Allowed : 20.57 % Favored : 77.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.07), residues: 14076 helix: 1.08 (0.06), residues: 7888 sheet: -0.71 (0.14), residues: 1290 loop : -0.48 (0.09), residues: 4898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP e 73 HIS 0.012 0.001 HIS V 61 PHE 0.033 0.001 PHE v 508 TYR 0.024 0.001 TYR T 453 ARG 0.014 0.000 ARG U 283 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1517 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1252 time to evaluate : 9.466 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7279 (mt-10) cc_final: 0.7053 (mt-10) REVERT: 1 69 ASP cc_start: 0.8046 (m-30) cc_final: 0.7672 (m-30) REVERT: 1 109 LYS cc_start: 0.8401 (tptp) cc_final: 0.8152 (tmmt) REVERT: 1 247 LYS cc_start: 0.8427 (OUTLIER) cc_final: 0.8052 (mtpt) REVERT: 1 453 ARG cc_start: 0.8364 (tmm-80) cc_final: 0.7772 (ttm-80) REVERT: 1 609 ARG cc_start: 0.8694 (mtp85) cc_final: 0.8465 (mtp-110) REVERT: 2 31 ASP cc_start: 0.7803 (m-30) cc_final: 0.7531 (m-30) REVERT: 3 126 GLU cc_start: 0.7728 (mp0) cc_final: 0.7217 (mm-30) REVERT: 4 38 GLN cc_start: 0.8470 (mm-40) cc_final: 0.8241 (mm110) REVERT: 4 133 ASP cc_start: 0.8088 (t70) cc_final: 0.7824 (t0) REVERT: 6 114 ILE cc_start: 0.9153 (OUTLIER) cc_final: 0.8787 (mp) REVERT: 7 38 ASN cc_start: 0.8050 (t0) cc_final: 0.7810 (t0) REVERT: 7 56 LYS cc_start: 0.8235 (mtmm) cc_final: 0.7594 (mtpt) REVERT: 7 78 GLU cc_start: 0.8635 (OUTLIER) cc_final: 0.8323 (mp0) REVERT: 7 142 GLU cc_start: 0.7932 (OUTLIER) cc_final: 0.7677 (mt-10) REVERT: 9 40 ARG cc_start: 0.7510 (ttt-90) cc_final: 0.7273 (ttt180) REVERT: A 61 MET cc_start: 0.8341 (mpp) cc_final: 0.7946 (mmm) REVERT: A 104 LEU cc_start: 0.7881 (mt) cc_final: 0.7585 (mt) REVERT: C 60 LYS cc_start: 0.7843 (mtpp) cc_final: 0.7601 (mttt) REVERT: C 81 MET cc_start: 0.8535 (ttp) cc_final: 0.8259 (ttp) REVERT: C 87 ASN cc_start: 0.7452 (m-40) cc_final: 0.7072 (t0) REVERT: D 115 LEU cc_start: 0.8098 (OUTLIER) cc_final: 0.7407 (mt) REVERT: D 116 PHE cc_start: 0.7631 (m-10) cc_final: 0.7298 (m-10) REVERT: E 123 LEU cc_start: 0.7988 (tt) cc_final: 0.7734 (tt) REVERT: G 92 ASN cc_start: 0.7807 (OUTLIER) cc_final: 0.7309 (p0) REVERT: H 109 LEU cc_start: 0.8417 (OUTLIER) cc_final: 0.8172 (tp) REVERT: J 59 SER cc_start: 0.8928 (m) cc_final: 0.8541 (p) REVERT: P 72 ASP cc_start: 0.7434 (t0) cc_final: 0.6982 (t70) REVERT: P 175 GLU cc_start: 0.7404 (OUTLIER) cc_final: 0.7012 (tm-30) REVERT: Q 40 GLN cc_start: 0.7119 (tp-100) cc_final: 0.6702 (tp40) REVERT: T 84 LEU cc_start: 0.8695 (mt) cc_final: 0.8104 (mt) REVERT: T 237 ASP cc_start: 0.7581 (m-30) cc_final: 0.7097 (m-30) REVERT: T 447 LYS cc_start: 0.7954 (ttmm) cc_final: 0.7517 (mtmt) REVERT: T 539 ASN cc_start: 0.8595 (m-40) cc_final: 0.8347 (m-40) REVERT: T 555 ARG cc_start: 0.7306 (mtt-85) cc_final: 0.6942 (mtt90) REVERT: U 385 THR cc_start: 0.8734 (m) cc_final: 0.8375 (p) REVERT: U 522 GLU cc_start: 0.6804 (mp0) cc_final: 0.6528 (mp0) REVERT: U 535 ILE cc_start: 0.8675 (mt) cc_final: 0.8450 (mm) REVERT: U 539 ASN cc_start: 0.8882 (m110) cc_final: 0.8614 (m-40) REVERT: U 547 ASP cc_start: 0.7742 (t70) cc_final: 0.7445 (t0) REVERT: U 550 LEU cc_start: 0.8242 (OUTLIER) cc_final: 0.7981 (tm) REVERT: U 555 ARG cc_start: 0.7391 (mtt90) cc_final: 0.7188 (mtt-85) REVERT: V 50 LYS cc_start: 0.8337 (ttmt) cc_final: 0.8105 (tmmt) REVERT: V 199 ARG cc_start: 0.8074 (mmt180) cc_final: 0.7569 (mtm110) REVERT: V 522 GLU cc_start: 0.7676 (tt0) cc_final: 0.7383 (tt0) REVERT: X 74 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8771 (mt) REVERT: X 448 GLN cc_start: 0.7986 (mt0) cc_final: 0.7699 (mp10) REVERT: X 493 LYS cc_start: 0.8080 (tmmt) cc_final: 0.7878 (ttmm) REVERT: X 550 LYS cc_start: 0.7984 (ptpp) cc_final: 0.7691 (pptt) REVERT: Y 80 MET cc_start: 0.8100 (mmm) cc_final: 0.7870 (mmm) REVERT: Y 149 GLU cc_start: 0.6197 (OUTLIER) cc_final: 0.5986 (mp0) REVERT: Y 318 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8814 (tm) REVERT: Y 411 LYS cc_start: 0.8026 (ttmm) cc_final: 0.7693 (ttpt) REVERT: Y 504 LYS cc_start: 0.5495 (mtpp) cc_final: 0.5161 (mmtt) REVERT: Y 533 GLU cc_start: 0.7420 (OUTLIER) cc_final: 0.7099 (pm20) REVERT: Z 82 ASP cc_start: 0.7519 (t0) cc_final: 0.6926 (t0) REVERT: Z 292 GLN cc_start: 0.7824 (tt0) cc_final: 0.7478 (tt0) REVERT: Z 484 MET cc_start: 0.7257 (tpp) cc_final: 0.6543 (tpp) REVERT: Z 492 ILE cc_start: 0.8079 (OUTLIER) cc_final: 0.7838 (mm) REVERT: K 56 GLN cc_start: 0.9106 (mt0) cc_final: 0.8904 (mt0) REVERT: L 69 ASP cc_start: 0.7906 (m-30) cc_final: 0.7569 (m-30) REVERT: L 232 LYS cc_start: 0.8756 (ptpt) cc_final: 0.8478 (ptmm) REVERT: L 387 ARG cc_start: 0.8130 (mtp180) cc_final: 0.7862 (mtp85) REVERT: L 453 ARG cc_start: 0.8307 (tmm-80) cc_final: 0.7705 (ttm-80) REVERT: N 31 ASP cc_start: 0.7813 (m-30) cc_final: 0.7517 (m-30) REVERT: N 40 GLN cc_start: 0.8108 (mt0) cc_final: 0.7805 (mt0) REVERT: O 197 ASP cc_start: 0.8224 (m-30) cc_final: 0.8000 (m-30) REVERT: O 257 ARG cc_start: 0.8301 (ttm110) cc_final: 0.8078 (ttm170) REVERT: O 258 LYS cc_start: 0.8314 (OUTLIER) cc_final: 0.8037 (ttpp) REVERT: W 124 ASN cc_start: 0.8302 (t0) cc_final: 0.7930 (m-40) REVERT: a 59 ASN cc_start: 0.9115 (OUTLIER) cc_final: 0.8902 (p0) REVERT: a 111 LYS cc_start: 0.8571 (mttm) cc_final: 0.8297 (mmtt) REVERT: a 112 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7363 (mtm-85) REVERT: b 114 ILE cc_start: 0.9205 (OUTLIER) cc_final: 0.8923 (mp) REVERT: c 28 VAL cc_start: 0.8401 (p) cc_final: 0.8157 (t) REVERT: c 56 LYS cc_start: 0.8266 (mtmm) cc_final: 0.7677 (tptm) REVERT: c 78 GLU cc_start: 0.8573 (OUTLIER) cc_final: 0.8319 (mp0) REVERT: e 40 ARG cc_start: 0.7522 (ttt-90) cc_final: 0.7277 (ttt180) REVERT: f 61 MET cc_start: 0.8342 (mmp) cc_final: 0.8040 (mmm) REVERT: f 104 LEU cc_start: 0.7537 (mt) cc_final: 0.7116 (mt) REVERT: g 104 LEU cc_start: 0.7863 (OUTLIER) cc_final: 0.7612 (mm) REVERT: h 59 SER cc_start: 0.8930 (OUTLIER) cc_final: 0.8729 (p) REVERT: h 97 LYS cc_start: 0.8156 (tttp) cc_final: 0.7764 (mmtm) REVERT: i 81 MET cc_start: 0.8609 (ttp) cc_final: 0.8368 (ttp) REVERT: i 115 LEU cc_start: 0.8495 (pp) cc_final: 0.7833 (mt) REVERT: j 60 LYS cc_start: 0.8012 (mttm) cc_final: 0.7741 (mttp) REVERT: j 115 LEU cc_start: 0.7696 (pp) cc_final: 0.7345 (tm) REVERT: k 95 ILE cc_start: 0.7933 (mm) cc_final: 0.7651 (mt) REVERT: l 60 LYS cc_start: 0.7280 (mttp) cc_final: 0.6707 (mmmm) REVERT: m 61 MET cc_start: 0.8076 (mmt) cc_final: 0.7846 (mtt) REVERT: m 95 ILE cc_start: 0.8284 (mm) cc_final: 0.7993 (mm) REVERT: n 84 SER cc_start: 0.8778 (m) cc_final: 0.8383 (p) REVERT: n 104 LEU cc_start: 0.7605 (OUTLIER) cc_final: 0.7258 (mt) REVERT: o 62 VAL cc_start: 0.8641 (t) cc_final: 0.8415 (t) REVERT: o 84 SER cc_start: 0.8983 (m) cc_final: 0.8680 (p) REVERT: p 131 ASN cc_start: 0.8677 (p0) cc_final: 0.8454 (p0) REVERT: p 251 LEU cc_start: 0.9000 (tp) cc_final: 0.8487 (mt) REVERT: p 257 MET cc_start: 0.7756 (mtp) cc_final: 0.7445 (mtt) REVERT: q 136 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7808 (tp30) REVERT: q 164 LYS cc_start: 0.8132 (OUTLIER) cc_final: 0.7917 (tmmt) REVERT: q 224 LYS cc_start: 0.8392 (OUTLIER) cc_final: 0.8131 (tmmm) REVERT: r 40 GLN cc_start: 0.7462 (tp-100) cc_final: 0.6782 (tp-100) REVERT: r 49 GLN cc_start: 0.8494 (pt0) cc_final: 0.8244 (pt0) REVERT: s 85 GLN cc_start: 0.7709 (mt0) cc_final: 0.7365 (mt0) REVERT: s 127 PHE cc_start: 0.8096 (m-80) cc_final: 0.7714 (m-80) REVERT: t 62 MET cc_start: 0.7632 (ptp) cc_final: 0.7284 (ptt) REVERT: t 218 LYS cc_start: 0.6328 (OUTLIER) cc_final: 0.6062 (ttpp) REVERT: u 92 ASP cc_start: 0.7910 (m-30) cc_final: 0.7692 (m-30) REVERT: u 237 ASP cc_start: 0.7598 (m-30) cc_final: 0.7158 (m-30) REVERT: u 371 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7358 (pm20) REVERT: u 447 LYS cc_start: 0.8048 (ttmm) cc_final: 0.7375 (tppp) REVERT: u 496 ARG cc_start: 0.7816 (mtt-85) cc_final: 0.7585 (mtt90) REVERT: u 535 ILE cc_start: 0.8268 (OUTLIER) cc_final: 0.7979 (mp) REVERT: u 539 ASN cc_start: 0.8663 (m-40) cc_final: 0.8336 (m-40) REVERT: u 549 HIS cc_start: 0.7965 (t-90) cc_final: 0.7645 (t70) REVERT: u 553 GLU cc_start: 0.7479 (tp30) cc_final: 0.6866 (tp30) REVERT: u 555 ARG cc_start: 0.7303 (mtt-85) cc_final: 0.6844 (mtt180) REVERT: u 556 LYS cc_start: 0.7584 (mtmt) cc_final: 0.7300 (mtmm) REVERT: v 207 LYS cc_start: 0.8369 (OUTLIER) cc_final: 0.7783 (mtpt) REVERT: v 385 THR cc_start: 0.8667 (m) cc_final: 0.8323 (p) REVERT: v 483 MET cc_start: 0.6998 (tpt) cc_final: 0.6714 (tpt) REVERT: w 510 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7789 (m-30) REVERT: w 521 GLU cc_start: 0.7037 (pt0) cc_final: 0.6815 (tt0) REVERT: x 74 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8756 (mt) REVERT: x 448 GLN cc_start: 0.7889 (mt0) cc_final: 0.7618 (mt0) REVERT: x 471 GLN cc_start: 0.7287 (tp-100) cc_final: 0.7016 (tp40) REVERT: x 550 LYS cc_start: 0.8154 (ptpp) cc_final: 0.7802 (pptt) REVERT: y 168 ASP cc_start: 0.7911 (m-30) cc_final: 0.7551 (m-30) REVERT: y 226 GLU cc_start: 0.7693 (tp30) cc_final: 0.7409 (tp30) REVERT: y 318 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8666 (tm) REVERT: y 430 LYS cc_start: 0.6469 (mtmm) cc_final: 0.6248 (mtmm) REVERT: y 435 ARG cc_start: 0.6741 (mmm-85) cc_final: 0.6184 (mmt90) REVERT: y 437 ARG cc_start: 0.7054 (mtt-85) cc_final: 0.6778 (mmm160) REVERT: y 530 LEU cc_start: 0.6487 (OUTLIER) cc_final: 0.6215 (mt) REVERT: y 533 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7317 (pm20) REVERT: z 69 SER cc_start: 0.8783 (m) cc_final: 0.8489 (p) REVERT: z 82 ASP cc_start: 0.7624 (t0) cc_final: 0.6983 (t0) REVERT: z 416 ILE cc_start: 0.6934 (OUTLIER) cc_final: 0.6414 (mp) REVERT: z 437 ARG cc_start: 0.7796 (mtt-85) cc_final: 0.7451 (mmm160) REVERT: z 535 LYS cc_start: 0.7878 (mttm) cc_final: 0.7160 (mmmt) REVERT: z 568 VAL cc_start: 0.8602 (t) cc_final: 0.8350 (m) outliers start: 265 outliers final: 169 residues processed: 1444 average time/residue: 1.6156 time to fit residues: 3313.1927 Evaluate side-chains 1417 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1213 time to evaluate : 9.119 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 198 GLU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 2 residue 30 SER Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 131 SER Chi-restraints excluded: chain 5 residue 27 ASP Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 114 ILE Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 3 VAL Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain C residue 119 LEU Chi-restraints excluded: chain D residue 59 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain G residue 59 SER Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain H residue 60 LYS Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 109 LEU Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 134 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 216 LEU Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain S residue 242 VAL Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 120 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 442 VAL Chi-restraints excluded: chain T residue 535 ILE Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 129 VAL Chi-restraints excluded: chain U residue 152 ASN Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 509 LEU Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 124 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 385 ARG Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 492 ILE Chi-restraints excluded: chain X residue 505 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 318 LEU Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 533 GLU Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain Z residue 557 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 276 ILE Chi-restraints excluded: chain N residue 30 SER Chi-restraints excluded: chain N residue 120 LEU Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 209 ASP Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 258 LYS Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain a residue 59 ASN Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 112 ARG Chi-restraints excluded: chain b residue 69 THR Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 114 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 49 THR Chi-restraints excluded: chain c residue 78 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 84 SER Chi-restraints excluded: chain f residue 105 LEU Chi-restraints excluded: chain g residue 104 LEU Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain i residue 59 SER Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain k residue 59 SER Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain m residue 92 ASN Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain n residue 92 ASN Chi-restraints excluded: chain n residue 104 LEU Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain o residue 119 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 309 GLU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 132 SER Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 152 VAL Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 224 LYS Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 218 LYS Chi-restraints excluded: chain t residue 220 LEU Chi-restraints excluded: chain t residue 248 GLU Chi-restraints excluded: chain t residue 304 LEU Chi-restraints excluded: chain u residue 66 LEU Chi-restraints excluded: chain u residue 102 SER Chi-restraints excluded: chain u residue 125 ASP Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 371 GLU Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain u residue 499 VAL Chi-restraints excluded: chain u residue 509 LEU Chi-restraints excluded: chain u residue 535 ILE Chi-restraints excluded: chain v residue 45 LEU Chi-restraints excluded: chain v residue 60 GLN Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 90 VAL Chi-restraints excluded: chain v residue 152 ASN Chi-restraints excluded: chain v residue 167 LEU Chi-restraints excluded: chain v residue 180 VAL Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 370 LYS Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 430 VAL Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 287 MET Chi-restraints excluded: chain w residue 357 LEU Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 465 ASP Chi-restraints excluded: chain w residue 510 ASP Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 74 LEU Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 385 ARG Chi-restraints excluded: chain y residue 103 VAL Chi-restraints excluded: chain y residue 318 LEU Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 383 THR Chi-restraints excluded: chain y residue 530 LEU Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 191 VAL Chi-restraints excluded: chain z residue 232 VAL Chi-restraints excluded: chain z residue 416 ILE Chi-restraints excluded: chain z residue 439 ILE Chi-restraints excluded: chain z residue 532 SER Chi-restraints excluded: chain z residue 557 GLU Chi-restraints excluded: chain z residue 559 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 1249 optimal weight: 8.9990 chunk 823 optimal weight: 0.6980 chunk 1325 optimal weight: 0.3980 chunk 809 optimal weight: 7.9990 chunk 628 optimal weight: 3.9990 chunk 921 optimal weight: 0.6980 chunk 1390 optimal weight: 10.0000 chunk 1280 optimal weight: 0.9980 chunk 1107 optimal weight: 1.9990 chunk 114 optimal weight: 0.7980 chunk 855 optimal weight: 2.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 394 GLN ** 1 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 256 GLN 5 59 ASN 9 50 ASN D 87 ASN E 98 GLN J 92 ASN P 83 GLN T 134 ASN ** T 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 529 ASN ** Z 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 GLN a 59 ASN c 24 GLN c 38 ASN f 92 ASN h 92 ASN i 92 ASN i 98 GLN j 98 GLN l 98 GLN m 92 ASN ** n 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 92 ASN o 98 GLN ** r 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 78 GLN z 286 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.4168 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 109372 Z= 0.176 Angle : 0.556 17.991 148322 Z= 0.283 Chirality : 0.042 0.375 17378 Planarity : 0.004 0.073 19020 Dihedral : 6.050 179.977 15353 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.55 % Favored : 96.34 % Rotamer: Outliers : 2.10 % Allowed : 21.11 % Favored : 76.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.07), residues: 14076 helix: 1.23 (0.06), residues: 7894 sheet: -0.73 (0.14), residues: 1270 loop : -0.40 (0.09), residues: 4912 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP e 73 HIS 0.014 0.001 HIS V 61 PHE 0.043 0.001 PHE n 107 TYR 0.023 0.001 TYR T 453 ARG 0.016 0.000 ARG x 435 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 28152 Ramachandran restraints generated. 14076 Oldfield, 0 Emsley, 14076 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1493 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 1257 time to evaluate : 9.062 Fit side-chains revert: symmetry clash REVERT: 1 49 GLU cc_start: 0.7269 (mt-10) cc_final: 0.7049 (mt-10) REVERT: 1 69 ASP cc_start: 0.8038 (m-30) cc_final: 0.7649 (m-30) REVERT: 1 109 LYS cc_start: 0.8388 (tptp) cc_final: 0.8137 (tmmt) REVERT: 1 247 LYS cc_start: 0.8408 (OUTLIER) cc_final: 0.8043 (mtpt) REVERT: 1 453 ARG cc_start: 0.8357 (tmm-80) cc_final: 0.7782 (ttm-80) REVERT: 1 609 ARG cc_start: 0.8667 (mtp85) cc_final: 0.8449 (mtp-110) REVERT: 2 31 ASP cc_start: 0.7798 (m-30) cc_final: 0.7509 (m-30) REVERT: 3 126 GLU cc_start: 0.7722 (mp0) cc_final: 0.7210 (mm-30) REVERT: 5 1 MET cc_start: 0.6992 (pmm) cc_final: 0.6758 (ppp) REVERT: 6 30 ASN cc_start: 0.8484 (p0) cc_final: 0.8214 (p0) REVERT: 6 114 ILE cc_start: 0.9151 (OUTLIER) cc_final: 0.8772 (mp) REVERT: 7 38 ASN cc_start: 0.8069 (t0) cc_final: 0.7837 (t0) REVERT: 7 78 GLU cc_start: 0.8628 (OUTLIER) cc_final: 0.7874 (mp0) REVERT: 7 142 GLU cc_start: 0.7914 (OUTLIER) cc_final: 0.7656 (mt-10) REVERT: 9 16 TYR cc_start: 0.7531 (m-80) cc_final: 0.6928 (m-80) REVERT: 9 40 ARG cc_start: 0.7503 (ttt-90) cc_final: 0.7265 (ttt180) REVERT: A 61 MET cc_start: 0.8328 (mpp) cc_final: 0.7873 (mmm) REVERT: A 102 TYR cc_start: 0.8399 (m-80) cc_final: 0.8086 (m-10) REVERT: C 60 LYS cc_start: 0.7823 (mtpp) cc_final: 0.7591 (mttm) REVERT: C 68 THR cc_start: 0.8759 (m) cc_final: 0.8497 (m) REVERT: C 81 MET cc_start: 0.8523 (ttp) cc_final: 0.8241 (ttp) REVERT: D 115 LEU cc_start: 0.7978 (OUTLIER) cc_final: 0.7348 (mt) REVERT: D 116 PHE cc_start: 0.7671 (m-10) cc_final: 0.7356 (m-10) REVERT: E 123 LEU cc_start: 0.7743 (tt) cc_final: 0.7542 (tt) REVERT: G 92 ASN cc_start: 0.7870 (OUTLIER) cc_final: 0.7311 (p0) REVERT: H 109 LEU cc_start: 0.8339 (OUTLIER) cc_final: 0.8072 (tp) REVERT: J 59 SER cc_start: 0.8915 (m) cc_final: 0.8536 (p) REVERT: P 175 GLU cc_start: 0.7401 (OUTLIER) cc_final: 0.7009 (tm-30) REVERT: Q 40 GLN cc_start: 0.7181 (tp-100) cc_final: 0.6774 (tp40) REVERT: R 62 GLU cc_start: 0.6418 (OUTLIER) cc_final: 0.5988 (tt0) REVERT: T 237 ASP cc_start: 0.7524 (m-30) cc_final: 0.7027 (m-30) REVERT: T 427 VAL cc_start: 0.8092 (t) cc_final: 0.7877 (p) REVERT: T 447 LYS cc_start: 0.7962 (ttmm) cc_final: 0.7590 (mtmt) REVERT: T 539 ASN cc_start: 0.8557 (m-40) cc_final: 0.8272 (m-40) REVERT: T 555 ARG cc_start: 0.7334 (mtt-85) cc_final: 0.6934 (mtt90) REVERT: U 385 THR cc_start: 0.8698 (m) cc_final: 0.8352 (p) REVERT: U 535 ILE cc_start: 0.8667 (mt) cc_final: 0.8440 (mm) REVERT: U 539 ASN cc_start: 0.8893 (m110) cc_final: 0.8644 (m-40) REVERT: U 547 ASP cc_start: 0.7685 (t70) cc_final: 0.7424 (t0) REVERT: U 550 LEU cc_start: 0.8240 (OUTLIER) cc_final: 0.7986 (tm) REVERT: V 50 LYS cc_start: 0.8338 (ttmt) cc_final: 0.8059 (tmmt) REVERT: V 199 ARG cc_start: 0.8026 (mmt180) cc_final: 0.7560 (mtm110) REVERT: V 522 GLU cc_start: 0.7656 (tt0) cc_final: 0.7363 (tt0) REVERT: X 74 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8785 (mt) REVERT: X 383 THR cc_start: 0.8876 (m) cc_final: 0.8492 (p) REVERT: X 448 GLN cc_start: 0.7991 (mt0) cc_final: 0.7692 (mp10) REVERT: X 550 LYS cc_start: 0.7982 (ptpp) cc_final: 0.7679 (pptt) REVERT: Y 80 MET cc_start: 0.8099 (mmm) cc_final: 0.7883 (mmm) REVERT: Y 149 GLU cc_start: 0.6240 (OUTLIER) cc_final: 0.6037 (mp0) REVERT: Y 318 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8820 (tm) REVERT: Y 411 LYS cc_start: 0.8025 (ttmm) cc_final: 0.7698 (ttpt) REVERT: Y 488 MET cc_start: 0.8849 (mmt) cc_final: 0.8608 (mmt) REVERT: Y 504 LYS cc_start: 0.5526 (mtpp) cc_final: 0.5198 (mmtt) REVERT: Y 533 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.7122 (pm20) REVERT: Z 82 ASP cc_start: 0.7520 (t0) cc_final: 0.6796 (t0) REVERT: Z 292 GLN cc_start: 0.7831 (tt0) cc_final: 0.7527 (tt0) REVERT: Z 484 MET cc_start: 0.7124 (tpp) cc_final: 0.6455 (tpp) REVERT: Z 492 ILE cc_start: 0.8084 (OUTLIER) cc_final: 0.7855 (mm) REVERT: Z 573 LYS cc_start: 0.6977 (ptpp) cc_final: 0.6565 (tmmt) REVERT: L 69 ASP cc_start: 0.7871 (m-30) cc_final: 0.7544 (m-30) REVERT: L 232 LYS cc_start: 0.8777 (ptpt) cc_final: 0.8505 (ptmm) REVERT: L 387 ARG cc_start: 0.8111 (mtp180) cc_final: 0.7859 (mtp85) REVERT: L 453 ARG cc_start: 0.8318 (tmm-80) cc_final: 0.7736 (ttm-80) REVERT: N 31 ASP cc_start: 0.7819 (m-30) cc_final: 0.7518 (m-30) REVERT: N 40 GLN cc_start: 0.7994 (mt0) cc_final: 0.7646 (mt0) REVERT: O 197 ASP cc_start: 0.8200 (m-30) cc_final: 0.7954 (m-30) REVERT: O 257 ARG cc_start: 0.8287 (ttm110) cc_final: 0.8065 (ttm170) REVERT: O 258 LYS cc_start: 0.8313 (OUTLIER) cc_final: 0.8036 (ttpp) REVERT: O 269 GLN cc_start: 0.8429 (pt0) cc_final: 0.8006 (tt0) REVERT: W 124 ASN cc_start: 0.8310 (t0) cc_final: 0.7966 (m-40) REVERT: a 1 MET cc_start: 0.7135 (pmm) cc_final: 0.6908 (ppp) REVERT: a 111 LYS cc_start: 0.8548 (mttm) cc_final: 0.8204 (mmtt) REVERT: a 112 ARG cc_start: 0.8026 (OUTLIER) cc_final: 0.7345 (mtm-85) REVERT: b 30 ASN cc_start: 0.8450 (p0) cc_final: 0.8190 (p0) REVERT: b 93 GLN cc_start: 0.8471 (mt0) cc_final: 0.8034 (mt0) REVERT: b 114 ILE cc_start: 0.9202 (OUTLIER) cc_final: 0.8893 (mp) REVERT: c 28 VAL cc_start: 0.8304 (p) cc_final: 0.8064 (t) REVERT: c 56 LYS cc_start: 0.8257 (mtmm) cc_final: 0.7746 (tptt) REVERT: c 78 GLU cc_start: 0.8545 (OUTLIER) cc_final: 0.8305 (mp0) REVERT: c 142 GLU cc_start: 0.7911 (OUTLIER) cc_final: 0.7637 (mt-10) REVERT: e 40 ARG cc_start: 0.7518 (ttt-90) cc_final: 0.7271 (ttt180) REVERT: f 61 MET cc_start: 0.8296 (mmp) cc_final: 0.7996 (mmm) REVERT: f 102 TYR cc_start: 0.8534 (m-10) cc_final: 0.8211 (m-10) REVERT: f 104 LEU cc_start: 0.7508 (OUTLIER) cc_final: 0.7082 (mt) REVERT: g 104 LEU cc_start: 0.7813 (OUTLIER) cc_final: 0.7547 (mm) REVERT: h 59 SER cc_start: 0.8953 (OUTLIER) cc_final: 0.8745 (p) REVERT: h 97 LYS cc_start: 0.8094 (tttp) cc_final: 0.7693 (mmtm) REVERT: i 81 MET cc_start: 0.8555 (ttp) cc_final: 0.8315 (ttp) REVERT: i 115 LEU cc_start: 0.8471 (pp) cc_final: 0.7817 (mt) REVERT: j 60 LYS cc_start: 0.8004 (mttm) cc_final: 0.7777 (mttp) REVERT: j 115 LEU cc_start: 0.7679 (pp) cc_final: 0.7349 (tm) REVERT: k 95 ILE cc_start: 0.7917 (mm) cc_final: 0.7615 (mt) REVERT: l 60 LYS cc_start: 0.7238 (mttp) cc_final: 0.6686 (mmmm) REVERT: l 92 ASN cc_start: 0.7774 (OUTLIER) cc_final: 0.7434 (p0) REVERT: m 61 MET cc_start: 0.8028 (mmt) cc_final: 0.7817 (mtt) REVERT: m 95 ILE cc_start: 0.8261 (mm) cc_final: 0.7979 (mm) REVERT: n 84 SER cc_start: 0.8737 (m) cc_final: 0.8406 (p) REVERT: n 104 LEU cc_start: 0.7548 (OUTLIER) cc_final: 0.7201 (mt) REVERT: o 62 VAL cc_start: 0.8644 (t) cc_final: 0.8424 (t) REVERT: o 84 SER cc_start: 0.8932 (m) cc_final: 0.8671 (p) REVERT: p 251 LEU cc_start: 0.8980 (tp) cc_final: 0.8509 (mt) REVERT: p 257 MET cc_start: 0.7757 (mtp) cc_final: 0.7439 (mtt) REVERT: q 136 GLU cc_start: 0.8146 (OUTLIER) cc_final: 0.7778 (tp30) REVERT: q 164 LYS cc_start: 0.8134 (OUTLIER) cc_final: 0.7892 (tmmt) REVERT: q 224 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.8096 (tmmm) REVERT: r 40 GLN cc_start: 0.7421 (tp-100) cc_final: 0.6772 (tp-100) REVERT: r 49 GLN cc_start: 0.8531 (pt0) cc_final: 0.8290 (pt0) REVERT: s 85 GLN cc_start: 0.7694 (mt0) cc_final: 0.7375 (mt0) REVERT: s 127 PHE cc_start: 0.8130 (m-80) cc_final: 0.7725 (m-80) REVERT: t 62 MET cc_start: 0.7678 (ptp) cc_final: 0.7310 (ptt) REVERT: t 218 LYS cc_start: 0.6226 (OUTLIER) cc_final: 0.5948 (ttpp) REVERT: t 271 MET cc_start: 0.7801 (ttp) cc_final: 0.7311 (ttm) REVERT: u 92 ASP cc_start: 0.7903 (m-30) cc_final: 0.7695 (m-30) REVERT: u 237 ASP cc_start: 0.7533 (m-30) cc_final: 0.7085 (m-30) REVERT: u 371 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7370 (pm20) REVERT: u 427 VAL cc_start: 0.8021 (t) cc_final: 0.7783 (p) REVERT: u 447 LYS cc_start: 0.8074 (ttmm) cc_final: 0.7402 (tppp) REVERT: u 496 ARG cc_start: 0.7796 (mtt-85) cc_final: 0.7575 (mtt90) REVERT: u 502 TYR cc_start: 0.7865 (t80) cc_final: 0.7587 (t80) REVERT: u 535 ILE cc_start: 0.8213 (OUTLIER) cc_final: 0.7918 (mp) REVERT: u 539 ASN cc_start: 0.8653 (m-40) cc_final: 0.8328 (m-40) REVERT: u 549 HIS cc_start: 0.7975 (t-90) cc_final: 0.7668 (t70) REVERT: u 553 GLU cc_start: 0.7426 (tp30) cc_final: 0.6837 (tp30) REVERT: u 555 ARG cc_start: 0.7319 (mtt-85) cc_final: 0.6939 (mtt180) REVERT: u 556 LYS cc_start: 0.7554 (mtmt) cc_final: 0.7260 (mtmm) REVERT: v 200 GLU cc_start: 0.8257 (mt-10) cc_final: 0.7883 (mt-10) REVERT: v 207 LYS cc_start: 0.8286 (OUTLIER) cc_final: 0.7677 (mtpt) REVERT: v 385 THR cc_start: 0.8655 (m) cc_final: 0.8160 (p) REVERT: v 390 VAL cc_start: 0.8536 (t) cc_final: 0.8218 (p) REVERT: v 511 LYS cc_start: 0.7721 (mmpt) cc_final: 0.7050 (ptpt) REVERT: v 515 GLN cc_start: 0.7618 (mt0) cc_final: 0.7401 (mt0) REVERT: w 510 ASP cc_start: 0.8036 (OUTLIER) cc_final: 0.7794 (m-30) REVERT: w 522 GLU cc_start: 0.7890 (tt0) cc_final: 0.7590 (tp30) REVERT: w 550 LEU cc_start: 0.8335 (tp) cc_final: 0.8129 (tp) REVERT: x 74 LEU cc_start: 0.9044 (OUTLIER) cc_final: 0.8762 (mt) REVERT: x 448 GLN cc_start: 0.7900 (mt0) cc_final: 0.7635 (mt0) REVERT: x 471 GLN cc_start: 0.7258 (tp-100) cc_final: 0.6990 (tp40) REVERT: x 550 LYS cc_start: 0.8137 (ptpp) cc_final: 0.7784 (pptt) REVERT: y 168 ASP cc_start: 0.7915 (m-30) cc_final: 0.7538 (m-30) REVERT: y 226 GLU cc_start: 0.7720 (tp30) cc_final: 0.7425 (tp30) REVERT: y 318 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8665 (tm) REVERT: y 435 ARG cc_start: 0.6741 (mmm-85) cc_final: 0.6465 (mmt90) REVERT: y 437 ARG cc_start: 0.7059 (mtt-85) cc_final: 0.6786 (mmm160) REVERT: y 530 LEU cc_start: 0.6490 (OUTLIER) cc_final: 0.6223 (mt) REVERT: y 533 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7371 (pm20) REVERT: z 69 SER cc_start: 0.8780 (m) cc_final: 0.8501 (p) REVERT: z 82 ASP cc_start: 0.7614 (t0) cc_final: 0.6971 (t0) REVERT: z 416 ILE cc_start: 0.6936 (OUTLIER) cc_final: 0.6400 (mp) REVERT: z 437 ARG cc_start: 0.7719 (mtt-85) cc_final: 0.7394 (mmm160) REVERT: z 535 LYS cc_start: 0.7834 (mttm) cc_final: 0.7152 (mmmt) REVERT: z 568 VAL cc_start: 0.8631 (t) cc_final: 0.8408 (m) outliers start: 236 outliers final: 159 residues processed: 1425 average time/residue: 1.6311 time to fit residues: 3324.5052 Evaluate side-chains 1418 residues out of total 11272 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 1221 time to evaluate : 9.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 188 VAL Chi-restraints excluded: chain 1 residue 198 GLU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 247 LYS Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 608 ASP Chi-restraints excluded: chain 2 residue 30 SER Chi-restraints excluded: chain 2 residue 168 THR Chi-restraints excluded: chain 2 residue 399 VAL Chi-restraints excluded: chain 3 residue 316 VAL Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 131 SER Chi-restraints excluded: chain 4 residue 178 LEU Chi-restraints excluded: chain 5 residue 59 ASN Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 112 ARG Chi-restraints excluded: chain 6 residue 69 THR Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 114 ILE Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 34 SER Chi-restraints excluded: chain 7 residue 35 ILE Chi-restraints excluded: chain 7 residue 78 GLU Chi-restraints excluded: chain 7 residue 142 GLU Chi-restraints excluded: chain 9 residue 3 VAL Chi-restraints excluded: chain 9 residue 79 CYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain B residue 105 LEU Chi-restraints excluded: chain C residue 119 LEU Chi-restraints excluded: chain D residue 59 SER Chi-restraints excluded: chain D residue 94 ASN Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain G residue 59 SER Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 119 LEU Chi-restraints excluded: chain H residue 60 LYS Chi-restraints excluded: chain H residue 85 LEU Chi-restraints excluded: chain H residue 109 LEU Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 85 LEU Chi-restraints excluded: chain J residue 119 LEU Chi-restraints excluded: chain P residue 108 VAL Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 175 GLU Chi-restraints excluded: chain Q residue 62 VAL Chi-restraints excluded: chain R residue 62 GLU Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 160 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 216 LEU Chi-restraints excluded: chain S residue 220 LEU Chi-restraints excluded: chain S residue 242 VAL Chi-restraints excluded: chain T residue 66 LEU Chi-restraints excluded: chain T residue 144 VAL Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 439 MET Chi-restraints excluded: chain T residue 535 ILE Chi-restraints excluded: chain U residue 81 VAL Chi-restraints excluded: chain U residue 152 ASN Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain U residue 300 PHE Chi-restraints excluded: chain U residue 378 THR Chi-restraints excluded: chain U residue 509 LEU Chi-restraints excluded: chain U residue 516 ASP Chi-restraints excluded: chain U residue 532 VAL Chi-restraints excluded: chain U residue 550 LEU Chi-restraints excluded: chain V residue 90 VAL Chi-restraints excluded: chain V residue 287 MET Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 409 GLU Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 529 ASN Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 74 LEU Chi-restraints excluded: chain X residue 124 VAL Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 385 ARG Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 492 ILE Chi-restraints excluded: chain X residue 505 ASP Chi-restraints excluded: chain Y residue 149 GLU Chi-restraints excluded: chain Y residue 318 LEU Chi-restraints excluded: chain Y residue 325 ILE Chi-restraints excluded: chain Y residue 533 GLU Chi-restraints excluded: chain Z residue 232 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 492 ILE Chi-restraints excluded: chain Z residue 557 GLU Chi-restraints excluded: chain L residue 188 VAL Chi-restraints excluded: chain L residue 234 VAL Chi-restraints excluded: chain L residue 276 ILE Chi-restraints excluded: chain N residue 30 SER Chi-restraints excluded: chain N residue 120 LEU Chi-restraints excluded: chain N residue 168 THR Chi-restraints excluded: chain N residue 209 ASP Chi-restraints excluded: chain N residue 399 VAL Chi-restraints excluded: chain O residue 258 LYS Chi-restraints excluded: chain O residue 316 VAL Chi-restraints excluded: chain a residue 90 GLU Chi-restraints excluded: chain a residue 110 SER Chi-restraints excluded: chain a residue 112 ARG Chi-restraints excluded: chain b residue 69 THR Chi-restraints excluded: chain b residue 84 SER Chi-restraints excluded: chain b residue 114 ILE Chi-restraints excluded: chain b residue 139 THR Chi-restraints excluded: chain b residue 146 PHE Chi-restraints excluded: chain c residue 34 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 78 GLU Chi-restraints excluded: chain c residue 142 GLU Chi-restraints excluded: chain d residue 39 LYS Chi-restraints excluded: chain e residue 79 CYS Chi-restraints excluded: chain f residue 69 ILE Chi-restraints excluded: chain f residue 84 SER Chi-restraints excluded: chain f residue 104 LEU Chi-restraints excluded: chain f residue 117 SER Chi-restraints excluded: chain g residue 104 LEU Chi-restraints excluded: chain h residue 59 SER Chi-restraints excluded: chain i residue 94 ASN Chi-restraints excluded: chain j residue 59 SER Chi-restraints excluded: chain k residue 59 SER Chi-restraints excluded: chain k residue 69 ILE Chi-restraints excluded: chain l residue 92 ASN Chi-restraints excluded: chain l residue 119 LEU Chi-restraints excluded: chain m residue 59 SER Chi-restraints excluded: chain m residue 92 ASN Chi-restraints excluded: chain n residue 68 THR Chi-restraints excluded: chain n residue 104 LEU Chi-restraints excluded: chain o residue 59 SER Chi-restraints excluded: chain o residue 119 LEU Chi-restraints excluded: chain p residue 222 VAL Chi-restraints excluded: chain p residue 309 GLU Chi-restraints excluded: chain q residue 108 VAL Chi-restraints excluded: chain q residue 132 SER Chi-restraints excluded: chain q residue 136 GLU Chi-restraints excluded: chain q residue 158 THR Chi-restraints excluded: chain q residue 164 LYS Chi-restraints excluded: chain q residue 170 LEU Chi-restraints excluded: chain q residue 224 LYS Chi-restraints excluded: chain r residue 62 VAL Chi-restraints excluded: chain s residue 160 VAL Chi-restraints excluded: chain t residue 105 VAL Chi-restraints excluded: chain t residue 185 HIS Chi-restraints excluded: chain t residue 203 PHE Chi-restraints excluded: chain t residue 218 LYS Chi-restraints excluded: chain t residue 220 LEU Chi-restraints excluded: chain t residue 248 GLU Chi-restraints excluded: chain t residue 304 LEU Chi-restraints excluded: chain u residue 66 LEU Chi-restraints excluded: chain u residue 102 SER Chi-restraints excluded: chain u residue 144 VAL Chi-restraints excluded: chain u residue 180 VAL Chi-restraints excluded: chain u residue 354 VAL Chi-restraints excluded: chain u residue 371 GLU Chi-restraints excluded: chain u residue 372 LEU Chi-restraints excluded: chain u residue 442 VAL Chi-restraints excluded: chain u residue 499 VAL Chi-restraints excluded: chain u residue 509 LEU Chi-restraints excluded: chain u residue 535 ILE Chi-restraints excluded: chain v residue 45 LEU Chi-restraints excluded: chain v residue 60 GLN Chi-restraints excluded: chain v residue 81 VAL Chi-restraints excluded: chain v residue 180 VAL Chi-restraints excluded: chain v residue 207 LYS Chi-restraints excluded: chain v residue 322 ILE Chi-restraints excluded: chain v residue 378 THR Chi-restraints excluded: chain v residue 430 VAL Chi-restraints excluded: chain v residue 474 LEU Chi-restraints excluded: chain w residue 90 VAL Chi-restraints excluded: chain w residue 287 MET Chi-restraints excluded: chain w residue 357 LEU Chi-restraints excluded: chain w residue 409 GLU Chi-restraints excluded: chain w residue 465 ASP Chi-restraints excluded: chain w residue 510 ASP Chi-restraints excluded: chain x residue 73 VAL Chi-restraints excluded: chain x residue 74 LEU Chi-restraints excluded: chain x residue 226 GLU Chi-restraints excluded: chain x residue 245 THR Chi-restraints excluded: chain x residue 385 ARG Chi-restraints excluded: chain x residue 491 ASP Chi-restraints excluded: chain y residue 103 VAL Chi-restraints excluded: chain y residue 318 LEU Chi-restraints excluded: chain y residue 325 ILE Chi-restraints excluded: chain y residue 383 THR Chi-restraints excluded: chain y residue 530 LEU Chi-restraints excluded: chain y residue 533 GLU Chi-restraints excluded: chain z residue 416 ILE Chi-restraints excluded: chain z residue 439 ILE Chi-restraints excluded: chain z residue 532 SER Chi-restraints excluded: chain z residue 559 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1396 random chunks: chunk 679 optimal weight: 0.0870 chunk 879 optimal weight: 2.9990 chunk 1179 optimal weight: 6.9990 chunk 339 optimal weight: 10.0000 chunk 1021 optimal weight: 5.9990 chunk 163 optimal weight: 0.0370 chunk 307 optimal weight: 5.9990 chunk 1109 optimal weight: 1.9990 chunk 464 optimal weight: 0.9990 chunk 1139 optimal weight: 2.9990 chunk 140 optimal weight: 3.9990 overall best weight: 1.2242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 56 GLN 1 394 GLN ** 1 527 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 344 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 256 GLN ** 5 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 9 50 ASN E 98 GLN J 98 GLN T 134 ASN ** T 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 78 GLN ** Z 286 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 448 GLN ** L 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 256 GLN a 59 ASN c 24 GLN c 38 ASN h 92 ASN i 98 GLN j 98 GLN l 98 GLN ** m 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 92 ASN o 98 GLN ** r 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** x 78 GLN z 286 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3587 r_free = 0.3587 target = 0.133194 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.101314 restraints weight = 139435.039| |-----------------------------------------------------------------------------| r_work (start): 0.3117 rms_B_bonded: 1.94 r_work: 0.2854 rms_B_bonded: 2.30 restraints_weight: 0.5000 r_work: 0.2721 rms_B_bonded: 3.76 restraints_weight: 0.2500 r_work (final): 0.2721 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.4161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.190 109372 Z= 0.228 Angle : 0.572 30.108 148322 Z= 0.290 Chirality : 0.052 3.948 17378 Planarity : 0.005 0.098 19020 Dihedral : 6.062 179.930 15353 Min Nonbonded Distance : 1.875 Molprobity Statistics. All-atom Clashscore : 10.03 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.62 % Favored : 96.28 % Rotamer: Outliers : 2.15 % Allowed : 21.03 % Favored : 76.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.66 (0.07), residues: 14076 helix: 1.22 (0.06), residues: 7902 sheet: -0.67 (0.14), residues: 1290 loop : -0.42 (0.09), residues: 4884 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP e 73 HIS 0.014 0.001 HIS V 61 PHE 0.034 0.001 PHE v 508 TYR 0.024 0.001 TYR Q 52 ARG 0.017 0.000 ARG x 435 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 48029.16 seconds wall clock time: 823 minutes 56.92 seconds (49436.92 seconds total)