Starting phenix.real_space_refine on Tue Feb 13 06:00:17 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdk_4821/02_2024/6rdk_4821_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdk_4821/02_2024/6rdk_4821.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdk_4821/02_2024/6rdk_4821.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdk_4821/02_2024/6rdk_4821.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdk_4821/02_2024/6rdk_4821_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdk_4821/02_2024/6rdk_4821_updated.pdb" } resolution = 3.7 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= 0.001 sd= 1.026 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 1 6.06 5 P 13 5.49 5 Mg 5 5.21 5 S 149 5.16 5 C 34297 2.51 5 N 9112 2.21 5 O 10171 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "0 GLU 46": "OE1" <-> "OE2" Residue "1 TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ARG 28": "NH1" <-> "NH2" Residue "1 PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 69": "OD1" <-> "OD2" Residue "1 ASP 72": "OD1" <-> "OD2" Residue "1 ARG 150": "NH1" <-> "NH2" Residue "1 GLU 165": "OE1" <-> "OE2" Residue "1 ASP 172": "OD1" <-> "OD2" Residue "1 ARG 182": "NH1" <-> "NH2" Residue "1 GLU 198": "OE1" <-> "OE2" Residue "1 GLU 215": "OE1" <-> "OE2" Residue "1 ARG 259": "NH1" <-> "NH2" Residue "1 PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 329": "OE1" <-> "OE2" Residue "1 GLU 334": "OE1" <-> "OE2" Residue "1 ARG 359": "NH1" <-> "NH2" Residue "1 GLU 385": "OE1" <-> "OE2" Residue "1 ARG 387": "NH1" <-> "NH2" Residue "1 GLU 409": "OE1" <-> "OE2" Residue "1 GLU 414": "OE1" <-> "OE2" Residue "1 ARG 434": "NH1" <-> "NH2" Residue "1 GLU 457": "OE1" <-> "OE2" Residue "1 GLU 507": "OE1" <-> "OE2" Residue "1 GLU 513": "OE1" <-> "OE2" Residue "1 ASP 539": "OD1" <-> "OD2" Residue "1 ASP 549": "OD1" <-> "OD2" Residue "1 ASP 572": "OD1" <-> "OD2" Residue "1 ARG 609": "NH1" <-> "NH2" Residue "2 TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 45": "NH1" <-> "NH2" Residue "2 TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 GLU 79": "OE1" <-> "OE2" Residue "2 GLU 86": "OE1" <-> "OE2" Residue "2 TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 171": "OD1" <-> "OD2" Residue "2 ARG 173": "NH1" <-> "NH2" Residue "2 ASP 189": "OD1" <-> "OD2" Residue "2 PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 215": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 278": "OD1" <-> "OD2" Residue "2 PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 311": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ASP 316": "OD1" <-> "OD2" Residue "2 PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 346": "NH1" <-> "NH2" Residue "2 GLU 348": "OE1" <-> "OE2" Residue "2 ASP 374": "OD1" <-> "OD2" Residue "2 TYR 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 411": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 TYR 433": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 GLU 93": "OE1" <-> "OE2" Residue "3 PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "3 ARG 149": "NH1" <-> "NH2" Residue "3 ASP 154": "OD1" <-> "OD2" 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 ASP 259": "OD1" <-> "OD2" Residue "3 PHE 273": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 54": "OE1" <-> "OE2" Residue "4 ARG 84": "NH1" <-> "NH2" Residue "4 TYR 85": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 104": "OE1" <-> "OE2" Residue "4 ASP 121": "OD1" <-> "OD2" Residue "4 TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 133": "OD1" <-> "OD2" Residue "4 TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ARG 176": "NH1" <-> "NH2" Residue "4 TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 202": "OE1" <-> "OE2" Residue "4 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 "4 PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 ARG 36": "NH1" <-> "NH2" Residue "5 ARG 50": "NH1" <-> "NH2" Residue "5 ASP 63": "OD1" <-> "OD2" Residue "5 ARG 112": "NH1" <-> "NH2" Residue "6 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 ASP 91": "OD1" <-> "OD2" Residue "6 PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 81": "NH1" <-> "NH2" 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 ASP 66": "OD1" <-> "OD2" Residue "8 TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ASP 17": "OD1" <-> "OD2" Residue "9 GLU 22": "OE1" <-> "OE2" 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 "A GLU 111": "OE1" <-> "OE2" Residue "C PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 204": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 232": "NH1" <-> "NH2" Residue "M ARG 239": "NH1" <-> "NH2" Residue "M PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 73": "OE1" <-> "OE2" Residue "P PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 86": "OE1" <-> "OE2" Residue "P GLU 136": "OE1" <-> "OE2" Residue "P TYR 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 175": "OE1" <-> "OE2" Residue "P PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 204": "OD1" <-> "OD2" 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 ASP 25": "OD1" <-> "OD2" Residue "Q PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 42": "NH1" <-> "NH2" Residue "Q ARG 48": "NH1" <-> "NH2" Residue "Q TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 23": "OE1" <-> "OE2" Residue "R PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 46": "NH1" <-> "NH2" Residue "S ASP 91": "OD1" <-> "OD2" Residue "S ARG 147": "NH1" <-> "NH2" Residue "S ARG 152": "NH1" <-> "NH2" Residue "S GLU 154": "OE1" <-> "OE2" Residue "S ARG 157": "NH1" <-> "NH2" Residue "S TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 181": "OE1" <-> "OE2" Residue "S TYR 190": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 232": "OD1" <-> "OD2" Residue "S ARG 244": "NH1" <-> "NH2" Residue "S TYR 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 306": "OE1" <-> "OE2" Residue "T ASP 41": "OD1" <-> "OD2" Residue "T GLU 47": "OE1" <-> "OE2" Residue "T ARG 49": "NH1" <-> "NH2" Residue "T TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 72": "OE1" <-> "OE2" Residue "T ARG 86": "NH1" <-> "NH2" Residue "T ASP 142": "OD1" <-> "OD2" Residue "T ARG 162": "NH1" <-> "NH2" Residue "T ARG 195": "NH1" <-> "NH2" Residue "T ARG 199": "NH1" <-> "NH2" Residue "T PHE 203": "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 326": "OD1" <-> "OD2" Residue "T ASP 403": "OD1" <-> "OD2" Residue "T PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 429": "NH1" <-> "NH2" Residue "T PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 454": "NH1" <-> "NH2" Residue "T PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 555": "NH1" <-> "NH2" Residue "U ARG 49": "NH1" <-> "NH2" Residue "U PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 96": "NH1" <-> "NH2" Residue "U TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 112": "OD1" <-> "OD2" Residue "U ASP 135": "OD1" <-> "OD2" Residue "U TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 146": "NH1" <-> "NH2" Residue "U ARG 162": "NH1" <-> "NH2" Residue "U ASP 165": "OD1" <-> "OD2" Residue "U ARG 181": "NH1" <-> "NH2" Residue "U ARG 199": "NH1" <-> "NH2" Residue "U GLU 221": "OE1" <-> "OE2" Residue "U ARG 227": "NH1" <-> "NH2" Residue "U ARG 254": "NH1" <-> "NH2" Residue "U TYR 256": "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 PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 314": "NH1" <-> "NH2" Residue "U ASP 326": "OD1" <-> "OD2" 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 TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 454": "NH1" <-> "NH2" Residue "U PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 479": "NH1" <-> "NH2" Residue "U GLU 482": "OE1" <-> "OE2" Residue "U ARG 496": "NH1" <-> "NH2" Residue "U ARG 513": "NH1" <-> "NH2" Residue "U PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 49": "NH1" <-> "NH2" Residue "V PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 142": "OD1" <-> "OD2" 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 ASP 237": "OD1" <-> "OD2" Residue "V TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 259": "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 TYR 304": "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 PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 429": "NH1" <-> "NH2" Residue "V ARG 454": "NH1" <-> "NH2" Residue "V GLU 455": "OE1" <-> "OE2" Residue "V PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 465": "OD1" <-> "OD2" Residue "V ARG 476": "NH1" <-> "NH2" Residue "V ARG 496": "NH1" <-> "NH2" Residue "V TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 513": "NH1" <-> "NH2" Residue "V GLU 522": "OE1" <-> "OE2" Residue "V GLU 553": "OE1" <-> "OE2" Residue "V ARG 555": "NH1" <-> "NH2" Residue "X ASP 36": "OD1" <-> "OD2" Residue "X ARG 51": "NH1" <-> "NH2" Residue "X GLU 146": "OE1" <-> "OE2" Residue "X PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 168": "OD1" <-> "OD2" Residue "X PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 218": "NH1" <-> "NH2" Residue "X GLU 219": "OE1" <-> "OE2" Residue "X ARG 225": "NH1" <-> "NH2" Residue "X ARG 239": "NH1" <-> "NH2" Residue "X GLU 296": "OE1" <-> "OE2" Residue "X TYR 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 378": "OD1" <-> "OD2" Residue "X ASP 381": "OD1" <-> "OD2" Residue "X ARG 385": "NH1" <-> "NH2" Residue "X TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 401": "NH1" <-> "NH2" Residue "X GLU 424": "OE1" <-> "OE2" Residue "X ASP 480": "OD1" <-> "OD2" Residue "X PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 491": "OD1" <-> "OD2" Residue "X GLU 494": "OE1" <-> "OE2" Residue "X GLU 497": "OE1" <-> "OE2" Residue "X ARG 509": "NH1" <-> "NH2" Residue "X GLU 533": "OE1" <-> "OE2" Residue "X GLU 536": "OE1" <-> "OE2" Residue "X GLU 546": "OE1" <-> "OE2" Residue "X GLU 552": "OE1" <-> "OE2" Residue "Y TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 71": "NH1" <-> "NH2" Residue "Y ASP 82": "OD1" <-> "OD2" Residue "Y ARG 86": "NH1" <-> "NH2" Residue "Y ASP 91": "OD1" <-> "OD2" Residue "Y ARG 115": "NH1" <-> "NH2" Residue "Y ARG 120": "NH1" <-> "NH2" Residue "Y ARG 145": "NH1" <-> "NH2" Residue "Y PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 258": "NH1" <-> "NH2" Residue "Y TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 366": "NH1" <-> "NH2" Residue "Y TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 385": "NH1" <-> "NH2" Residue "Y ASP 409": "OD1" <-> "OD2" Residue "Y PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 460": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 511": "OE1" <-> "OE2" Residue "Y GLU 519": "OE1" <-> "OE2" Residue "Y ASP 523": "OD1" <-> "OD2" Residue "Y GLU 533": "OE1" <-> "OE2" Residue "Y GLU 546": "OE1" <-> "OE2" Residue "Y PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 51": "NH1" <-> "NH2" Residue "Z ARG 71": "NH1" <-> "NH2" Residue "Z ARG 86": "NH1" <-> "NH2" Residue "Z ARG 98": "NH1" <-> "NH2" Residue "Z ARG 120": "NH1" <-> "NH2" Residue "Z ASP 130": "OD1" <-> "OD2" Residue "Z GLU 156": "OE1" <-> "OE2" Residue "Z PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 216": "NH1" <-> "NH2" Residue "Z ASP 222": "OD1" <-> "OD2" Residue "Z ARG 258": "NH1" <-> "NH2" Residue "Z GLU 270": "OE1" <-> "OE2" Residue "Z ARG 289": "NH1" <-> "NH2" Residue "Z GLU 323": "OE1" <-> "OE2" Residue "Z ASP 348": "OD1" <-> "OD2" Residue "Z PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 385": "NH1" <-> "NH2" Residue "Z ARG 401": "NH1" <-> "NH2" Residue "Z TYR 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 415": "OD1" <-> "OD2" Residue "Z GLU 427": "OE1" <-> "OE2" Residue "Z ARG 435": "NH1" <-> "NH2" Residue "Z ARG 437": "NH1" <-> "NH2" Residue "Z PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 465": "OD1" <-> "OD2" Residue "Z ASP 480": "OD1" <-> "OD2" Residue "Z GLU 497": "OE1" <-> "OE2" Residue "Z ASP 500": "OD1" <-> "OD2" Residue "Z ASP 505": "OD1" <-> "OD2" Residue "Z ARG 509": "NH1" <-> "NH2" Residue "Z ASP 523": "OD1" <-> "OD2" Residue "Z GLU 536": "OE1" <-> "OE2" Residue "Z GLU 541": "OE1" <-> "OE2" Residue "Z ASP 543": "OD1" <-> "OD2" Residue "Z PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 552": "OE1" <-> "OE2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 53748 Number of models: 1 Model: "" Number of chains: 37 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} Time building chain proxies: 22.72, per 1000 atoms: 0.42 Number of scatterers: 53748 At special positions: 0 Unit cell: (212.706, 134.784, 262.197, 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 1 29.99 S 149 16.00 P 13 15.00 Mg 5 11.99 O 10171 8.00 N 9112 7.00 C 34297 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: 15.73 Conformation dependent library (CDL) restraints added in 7.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN M 600 " pdb="ZN ZN M 600 " - pdb=" NE2 HIS M 248 " pdb="ZN ZN M 600 " - pdb=" NE2 HIS M 252 " 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13086 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 290 helices and 31 sheets defined 51.2% alpha, 6.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.09 Creating SS restraints... Processing helix chain '0' and resid 4 through 7 No H-bonds generated for 'chain '0' and resid 4 through 7' Processing helix chain '0' and resid 18 through 30 Processing helix chain '0' and resid 44 through 49 Processing helix chain '0' and resid 52 through 55 No H-bonds generated for 'chain '0' and resid 52 through 55' Processing helix chain '1' and resid 46 through 71 Processing helix chain '1' and resid 107 through 141 Processing helix chain '1' and resid 164 through 178 removed outlier: 4.150A pdb=" N THR 1 169 " --> pdb=" O GLU 1 165 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ALA 1 177 " --> pdb=" O LYS 1 173 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU 1 178 " --> pdb=" O TYR 1 174 " (cutoff:3.500A) Processing helix chain '1' and resid 191 through 204 removed outlier: 3.924A pdb=" N VAL 1 204 " --> pdb=" O PHE 1 200 " (cutoff:3.500A) Processing helix chain '1' and resid 207 through 223 removed outlier: 5.245A pdb=" N SER 1 211 " --> pdb=" O LYS 1 208 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N VAL 1 213 " --> pdb=" O ALA 1 210 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU 1 223 " --> pdb=" O SER 1 220 " (cutoff:3.500A) Processing helix chain '1' and resid 242 through 270 Processing helix chain '1' and resid 272 through 276 removed outlier: 3.801A pdb=" N ALA 1 275 " --> pdb=" O PRO 1 272 " (cutoff:3.500A) Processing helix chain '1' and resid 283 through 285 No H-bonds generated for 'chain '1' and resid 283 through 285' Processing helix chain '1' and resid 295 through 306 removed outlier: 3.519A pdb=" N GLN 1 298 " --> pdb=" O PRO 1 295 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLU 1 299 " --> pdb=" O LYS 1 296 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N LEU 1 300 " --> pdb=" O TYR 1 297 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N VAL 1 304 " --> pdb=" O LEU 1 301 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ALA 1 305 " --> pdb=" O SER 1 302 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN 1 306 " --> pdb=" O ALA 1 303 " (cutoff:3.500A) Processing helix chain '1' and resid 311 through 315 Processing helix chain '1' and resid 324 through 326 No H-bonds generated for 'chain '1' and resid 324 through 326' Processing helix chain '1' and resid 331 through 333 No H-bonds generated for 'chain '1' and resid 331 through 333' Processing helix chain '1' and resid 339 through 350 Processing helix chain '1' and resid 354 through 361 Processing helix chain '1' and resid 363 through 366 Processing helix chain '1' and resid 376 through 387 Processing helix chain '1' and resid 393 through 420 removed outlier: 3.579A pdb=" N GLU 1 415 " --> pdb=" O ALA 1 411 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N VAL 1 418 " --> pdb=" O GLU 1 414 " (cutoff:3.500A) removed outlier: 5.356A pdb=" N ILE 1 419 " --> pdb=" O GLU 1 415 " (cutoff:3.500A) Processing helix chain '1' and resid 426 through 431 Processing helix chain '1' and resid 436 through 443 Processing helix chain '1' and resid 447 through 459 removed outlier: 3.888A pdb=" N ARG 1 453 " --> pdb=" O ALA 1 449 " (cutoff:3.500A) Processing helix chain '1' and resid 464 through 478 Processing helix chain '1' and resid 480 through 482 No H-bonds generated for 'chain '1' and resid 480 through 482' Processing helix chain '1' and resid 486 through 489 No H-bonds generated for 'chain '1' and resid 486 through 489' Processing helix chain '1' and resid 491 through 515 removed outlier: 3.946A pdb=" N GLU 1 501 " --> pdb=" O LEU 1 497 " (cutoff:3.500A) Processing helix chain '1' and resid 519 through 535 Processing helix chain '1' and resid 542 through 548 Processing helix chain '1' and resid 550 through 561 Processing helix chain '1' and resid 567 through 573 Processing helix chain '1' and resid 578 through 587 Processing helix chain '1' and resid 589 through 591 No H-bonds generated for 'chain '1' and resid 589 through 591' Processing helix chain '1' and resid 593 through 605 Processing helix chain '2' and resid 8 through 19 Processing helix chain '2' and resid 26 through 37 Processing helix chain '2' and resid 46 through 56 Processing helix chain '2' and resid 63 through 76 Processing helix chain '2' and resid 81 through 93 removed outlier: 3.877A pdb=" N ALA 2 88 " --> pdb=" O VAL 2 84 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N GLY 2 89 " --> pdb=" O ALA 2 85 " (cutoff:3.500A) Proline residue: 2 90 - end of helix Processing helix chain '2' and resid 100 through 113 removed outlier: 3.785A pdb=" N ALA 2 113 " --> pdb=" O ALA 2 109 " (cutoff:3.500A) Processing helix chain '2' and resid 118 through 130 Processing helix chain '2' and resid 137 through 149 Processing helix chain '2' and resid 156 through 167 removed outlier: 3.744A pdb=" N VAL 2 164 " --> pdb=" O ALA 2 160 " (cutoff:3.500A) Processing helix chain '2' and resid 172 through 185 Processing helix chain '2' and resid 190 through 199 removed outlier: 3.837A pdb=" N ALA 2 195 " --> pdb=" O ALA 2 191 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N LYS 2 198 " --> pdb=" O ASP 2 194 " (cutoff:3.500A) removed outlier: 5.374A pdb=" N SER 2 199 " --> pdb=" O ALA 2 195 " (cutoff:3.500A) Processing helix chain '2' and resid 207 through 219 Processing helix chain '2' and resid 228 through 233 Processing helix chain '2' and resid 241 through 253 removed outlier: 4.233A pdb=" N GLU 2 246 " --> pdb=" O ALA 2 242 " (cutoff:3.500A) Processing helix chain '2' and resid 259 through 275 removed outlier: 4.139A pdb=" N VAL 2 268 " --> pdb=" O ALA 2 264 " (cutoff:3.500A) removed outlier: 3.596A 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 277 through 279 No H-bonds generated for 'chain '2' and resid 277 through 279' Processing helix chain '2' and resid 282 through 295 Processing helix chain '2' and resid 301 through 320 removed outlier: 4.516A pdb=" N SER 2 305 " --> pdb=" O ALA 2 301 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N PHE 2 306 " --> pdb=" O ALA 2 302 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY 2 312 " --> pdb=" O ALA 2 308 " (cutoff:3.500A) Processing helix chain '2' and resid 326 through 340 Processing helix chain '2' and resid 346 through 353 Processing helix chain '2' and resid 397 through 407 Processing helix chain '2' and resid 418 through 421 No H-bonds generated for 'chain '2' and resid 418 through 421' Processing helix chain '2' and resid 428 through 441 removed outlier: 3.565A pdb=" N LYS 2 440 " --> pdb=" O ALA 2 436 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N VAL 2 441 " --> pdb=" O ALA 2 437 " (cutoff:3.500A) Processing helix chain '3' and resid 78 through 88 removed outlier: 3.589A pdb=" N LYS 3 88 " --> pdb=" O THR 3 84 " (cutoff:3.500A) Processing helix chain '3' and resid 92 through 95 No H-bonds generated for 'chain '3' and resid 92 through 95' Processing helix chain '3' and resid 103 through 112 Processing helix chain '3' and resid 118 through 126 removed outlier: 4.670A pdb=" N LYS 3 123 " --> pdb=" O ASP 3 119 " (cutoff:3.500A) Processing helix chain '3' and resid 129 through 134 removed outlier: 4.041A pdb=" N VAL 3 132 " --> pdb=" O LYS 3 129 " (cutoff:3.500A) removed outlier: 5.726A pdb=" N ALA 3 133 " --> pdb=" O PRO 3 130 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ALA 3 134 " --> pdb=" O LYS 3 131 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 129 through 134' Processing helix chain '3' and resid 137 through 149 Processing helix chain '3' and resid 155 through 167 removed outlier: 4.033A pdb=" N GLY 3 160 " --> pdb=" O ASP 3 156 " (cutoff:3.500A) Processing helix chain '3' and resid 169 through 171 No H-bonds generated for 'chain '3' and resid 169 through 171' Processing helix chain '3' and resid 174 through 186 removed outlier: 4.349A pdb=" N GLN 3 179 " --> pdb=" O GLU 3 175 " (cutoff:3.500A) Processing helix chain '3' and resid 192 through 204 Processing helix chain '3' and resid 216 through 229 removed outlier: 3.673A pdb=" N ASN 3 229 " --> pdb=" O TYR 3 225 " (cutoff:3.500A) Processing helix chain '3' and resid 234 through 243 removed outlier: 3.741A pdb=" N ARG 3 242 " --> pdb=" O ALA 3 238 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N GLY 3 243 " --> pdb=" O THR 3 239 " (cutoff:3.500A) Processing helix chain '3' and resid 246 through 249 No H-bonds generated for 'chain '3' and resid 246 through 249' Processing helix chain '3' and resid 254 through 271 removed outlier: 3.619A pdb=" N PHE 3 271 " --> pdb=" O ALA 3 267 " (cutoff:3.500A) Processing helix chain '3' and resid 278 through 283 Processing helix chain '3' and resid 294 through 310 Processing helix chain '4' and resid 20 through 34 removed outlier: 3.985A pdb=" N ALA 4 25 " --> pdb=" O GLU 4 21 " (cutoff:3.500A) Processing helix chain '4' and resid 48 through 68 removed outlier: 3.524A pdb=" N ALA 4 60 " --> pdb=" O LYS 4 56 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N GLN 4 61 " --> pdb=" O TYR 4 57 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N VAL 4 62 " --> pdb=" O LEU 4 58 " (cutoff:3.500A) Proline residue: 4 65 - end of helix removed outlier: 4.036A pdb=" N HIS 4 68 " --> pdb=" O GLU 4 64 " (cutoff:3.500A) Processing helix chain '4' and resid 80 through 95 Processing helix chain '4' and resid 101 through 112 Processing helix chain '4' and resid 119 through 125 Processing helix chain '4' and resid 132 through 149 removed outlier: 3.786A pdb=" N ALA 4 137 " --> pdb=" O ASP 4 133 " (cutoff:3.500A) Processing helix chain '4' and resid 160 through 175 removed outlier: 3.908A pdb=" N ALA 4 171 " --> pdb=" O ALA 4 167 " (cutoff:3.500A) Processing helix chain '4' and resid 180 through 188 Processing helix chain '4' and resid 193 through 233 removed outlier: 3.553A pdb=" N VAL 4 199 " --> pdb=" O ALA 4 195 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N GLU 4 202 " --> pdb=" O LYS 4 198 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N THR 4 205 " --> pdb=" O LYS 4 201 " (cutoff:3.500A) Processing helix chain '4' and resid 238 through 258 removed outlier: 3.542A pdb=" N ALA 4 256 " --> pdb=" O LEU 4 252 " (cutoff:3.500A) Processing helix chain '4' and resid 263 through 284 Processing helix chain '5' and resid 8 through 29 Processing helix chain '5' and resid 31 through 58 removed outlier: 4.012A pdb=" N GLU 5 37 " --> pdb=" O THR 5 33 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N HIS 5 41 " --> pdb=" O GLU 5 37 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N LYS 5 49 " --> pdb=" O ALA 5 45 " (cutoff:3.500A) removed outlier: 5.635A pdb=" N ARG 5 50 " --> pdb=" O ALA 5 46 " (cutoff:3.500A) Processing helix chain '5' and resid 73 through 80 Processing helix chain '5' and resid 88 through 105 removed outlier: 3.628A pdb=" N LEU 5 92 " --> pdb=" O PRO 5 88 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N LYS 5 101 " --> pdb=" O SER 5 97 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ALA 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) Processing helix chain '5' and resid 115 through 118 No H-bonds generated for 'chain '5' and resid 115 through 118' Processing helix chain '6' and resid 31 through 40 Processing helix chain '6' and resid 48 through 50 No H-bonds generated for 'chain '6' and resid 48 through 50' Processing helix chain '6' and resid 52 through 57 Processing helix chain '6' and resid 73 through 94 Processing helix chain '6' and resid 99 through 117 removed outlier: 3.817A pdb=" N VAL 6 107 " --> pdb=" O LEU 6 103 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N TRP 6 112 " --> pdb=" O LEU 6 108 " (cutoff:3.500A) Processing helix chain '6' and resid 122 through 130 Processing helix chain '7' and resid 84 through 101 Processing helix chain '7' and resid 111 through 113 No H-bonds generated for 'chain '7' and resid 111 through 113' Processing helix chain '7' and resid 116 through 119 No H-bonds generated for 'chain '7' and resid 116 through 119' Processing helix chain '7' and resid 124 through 144 Processing helix chain '7' and resid 147 through 164 removed outlier: 3.645A pdb=" N LEU 7 150 " --> pdb=" O PHE 7 147 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N SER 7 151 " --> pdb=" O ASP 7 148 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ALA 7 154 " --> pdb=" O SER 7 151 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N SER 7 155 " --> pdb=" O ALA 7 152 " (cutoff:3.500A) removed outlier: 4.220A pdb=" N VAL 7 158 " --> pdb=" O SER 7 155 " (cutoff:3.500A) Proline residue: 7 159 - end of helix Processing helix chain '7' and resid 175 through 186 Processing helix chain '8' and resid 27 through 30 No H-bonds generated for 'chain '8' and resid 27 through 30' Processing helix chain '8' and resid 32 through 38 Processing helix chain '8' and resid 40 through 79 removed outlier: 3.597A pdb=" N TRP 8 45 " --> pdb=" O ILE 8 41 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N TYR 8 46 " --> pdb=" O PRO 8 42 " (cutoff:3.500A) removed outlier: 5.662A pdb=" N LEU 8 47 " --> pdb=" O ARG 8 43 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ALA 8 79 " --> pdb=" O GLU 8 75 " (cutoff:3.500A) Processing helix chain '9' and resid 3 through 16 removed outlier: 3.851A pdb=" N LEU 9 7 " --> pdb=" O VAL 9 3 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N GLY 9 8 " --> pdb=" O THR 9 4 " (cutoff:3.500A) Processing helix chain '9' and resid 36 through 54 removed outlier: 3.623A pdb=" N VAL 9 42 " --> pdb=" O ALA 9 38 " (cutoff:3.500A) Processing helix chain '9' and resid 83 through 94 removed outlier: 3.930A pdb=" N GLU 9 88 " --> pdb=" O ALA 9 84 " (cutoff:3.500A) Processing helix chain 'A' and resid 55 through 67 removed outlier: 4.185A pdb=" N MET A 61 " --> pdb=" O ALA A 57 " (cutoff:3.500A) Processing helix chain 'A' and resid 71 through 91 removed outlier: 3.866A pdb=" N GLY A 79 " --> pdb=" O GLY A 75 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 95 No H-bonds generated for 'chain 'A' and resid 93 through 95' Processing helix chain 'A' and resid 98 through 125 removed outlier: 3.603A pdb=" N LEU A 105 " --> pdb=" O GLY A 101 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ILE A 113 " --> pdb=" O LEU A 109 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ALA A 114 " --> pdb=" O THR A 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 55 through 91 removed outlier: 4.007A pdb=" N MET B 61 " --> pdb=" O ALA B 57 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR B 68 " --> pdb=" O ALA B 64 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N ILE B 69 " --> pdb=" O GLY B 65 " (cutoff:3.500A) removed outlier: 5.252A pdb=" N ALA B 70 " --> pdb=" O CYS B 66 " (cutoff:3.500A) removed outlier: 5.495A pdb=" N LEU B 71 " --> pdb=" O ALA B 67 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N ALA B 72 " --> pdb=" O THR B 68 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N GLY B 73 " --> pdb=" O ILE B 69 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ILE B 86 " --> pdb=" O PHE B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 95 No H-bonds generated for 'chain 'B' and resid 93 through 95' Processing helix chain 'B' and resid 99 through 126 removed outlier: 3.959A pdb=" N LEU B 105 " --> pdb=" O GLY B 101 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N ILE B 113 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N PHE B 122 " --> pdb=" O LEU B 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 56 through 89 removed outlier: 4.724A pdb=" N MET C 61 " --> pdb=" O ALA C 57 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N VAL C 62 " --> pdb=" O ALA C 58 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ILE C 69 " --> pdb=" O GLY C 65 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ALA C 70 " --> pdb=" O CYS C 66 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N LEU C 71 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N ALA C 72 " --> pdb=" O THR C 68 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N GLY C 73 " --> pdb=" O ILE C 69 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N VAL C 74 " --> pdb=" O ALA C 70 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ILE C 86 " --> pdb=" O PHE C 82 " (cutoff:3.500A) Processing helix chain 'C' and resid 93 through 95 No H-bonds generated for 'chain 'C' and resid 93 through 95' Processing helix chain 'C' and resid 99 through 125 removed outlier: 3.809A pdb=" N LEU C 105 " --> pdb=" O GLY C 101 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N ILE C 113 " --> pdb=" O LEU C 109 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA C 114 " --> pdb=" O THR C 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 56 through 91 removed outlier: 4.063A pdb=" N LYS D 60 " --> pdb=" O LEU D 56 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N MET D 61 " --> pdb=" O ALA D 57 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N VAL D 62 " --> pdb=" O ALA D 58 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR D 68 " --> pdb=" O ALA D 64 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ILE D 69 " --> pdb=" O GLY D 65 " (cutoff:3.500A) removed outlier: 5.205A pdb=" N ALA D 70 " --> pdb=" O CYS D 66 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N LEU D 71 " --> pdb=" O ALA D 67 " (cutoff:3.500A) removed outlier: 5.018A pdb=" N ALA D 72 " --> pdb=" O THR D 68 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N GLY D 73 " --> pdb=" O ILE D 69 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL D 74 " --> pdb=" O ALA D 70 " (cutoff:3.500A) Processing helix chain 'D' and resid 95 through 126 removed outlier: 4.522A pdb=" N VAL D 100 " --> pdb=" O LYS D 97 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N LEU D 104 " --> pdb=" O GLY D 101 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N SER D 112 " --> pdb=" O LEU D 109 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N LEU D 115 " --> pdb=" O SER D 112 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N ILE D 124 " --> pdb=" O VAL D 121 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N LEU D 125 " --> pdb=" O PHE D 122 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N PHE D 126 " --> pdb=" O LEU D 123 " (cutoff:3.500A) Processing helix chain 'E' and resid 56 through 89 removed outlier: 4.032A pdb=" N ILE E 69 " --> pdb=" O GLY E 65 " (cutoff:3.500A) removed outlier: 5.166A pdb=" N ALA E 70 " --> pdb=" O CYS E 66 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N LEU E 71 " --> pdb=" O ALA E 67 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N ALA E 72 " --> pdb=" O THR E 68 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N GLY E 73 " --> pdb=" O ILE E 69 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N VAL E 74 " --> pdb=" O ALA E 70 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE E 86 " --> pdb=" O PHE E 82 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 95 No H-bonds generated for 'chain 'E' and resid 93 through 95' Processing helix chain 'E' and resid 98 through 125 removed outlier: 3.627A pdb=" N LEU E 105 " --> pdb=" O GLY E 101 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER E 112 " --> pdb=" O ALA E 108 " (cutoff:3.500A) removed outlier: 5.211A pdb=" N ILE E 113 " --> pdb=" O LEU E 109 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ALA E 114 " --> pdb=" O THR E 110 " (cutoff:3.500A) removed outlier: 4.246A pdb=" N VAL E 121 " --> pdb=" O SER E 117 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N PHE E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 91 removed outlier: 3.706A pdb=" N MET F 61 " --> pdb=" O ALA F 57 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N ILE F 69 " --> pdb=" O GLY F 65 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N ALA F 70 " --> pdb=" O CYS F 66 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N LEU F 71 " --> pdb=" O ALA F 67 " (cutoff:3.500A) removed outlier: 4.779A pdb=" N ALA F 72 " --> pdb=" O THR F 68 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N GLY F 73 " --> pdb=" O ILE F 69 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE F 86 " --> pdb=" O PHE F 82 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 118 removed outlier: 4.565A pdb=" N LYS F 97 " --> pdb=" O ASN F 94 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL F 100 " --> pdb=" O LYS F 97 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N LEU F 104 " --> pdb=" O GLY F 101 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA F 108 " --> pdb=" O LEU F 105 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU F 111 " --> pdb=" O ALA F 108 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N SER F 112 " --> pdb=" O LEU F 109 " (cutoff:3.500A) Processing helix chain 'F' and resid 120 through 126 removed outlier: 4.041A pdb=" N LEU F 125 " --> pdb=" O VAL F 121 " (cutoff:3.500A) Processing helix chain 'G' and resid 58 through 91 removed outlier: 4.317A pdb=" N ILE G 69 " --> pdb=" O GLY G 65 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N ALA G 70 " --> pdb=" O CYS G 66 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N LEU G 71 " --> pdb=" O ALA G 67 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N ALA G 72 " --> pdb=" O THR G 68 " (cutoff:3.500A) removed outlier: 4.690A pdb=" N GLY G 73 " --> pdb=" O ILE G 69 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N VAL G 74 " --> pdb=" O ALA G 70 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 95 No H-bonds generated for 'chain 'G' and resid 93 through 95' Processing helix chain 'G' and resid 98 through 126 removed outlier: 3.621A pdb=" N LEU G 109 " --> pdb=" O LEU G 105 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ILE G 113 " --> pdb=" O LEU G 109 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ALA G 114 " --> pdb=" O THR G 110 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU G 125 " --> pdb=" O VAL G 121 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N PHE G 126 " --> pdb=" O PHE G 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 55 through 69 removed outlier: 4.301A pdb=" N THR H 68 " --> pdb=" O ALA H 64 " (cutoff:3.500A) removed outlier: 4.463A pdb=" N ILE H 69 " --> pdb=" O GLY H 65 " (cutoff:3.500A) Processing helix chain 'H' and resid 71 through 91 removed outlier: 3.965A pdb=" N ILE H 86 " --> pdb=" O PHE H 82 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN H 87 " --> pdb=" O GLY H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 125 removed outlier: 5.564A pdb=" N LYS H 97 " --> pdb=" O ASN H 94 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N GLN H 98 " --> pdb=" O ILE H 95 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ALA H 108 " --> pdb=" O LEU H 105 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N GLU H 111 " --> pdb=" O ALA H 108 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N SER H 112 " --> pdb=" O LEU H 109 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N LEU H 119 " --> pdb=" O PHE H 116 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N VAL H 121 " --> pdb=" O LEU H 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 55 through 65 removed outlier: 3.708A pdb=" N MET I 61 " --> pdb=" O ALA I 57 " (cutoff:3.500A) Processing helix chain 'I' and resid 69 through 91 removed outlier: 3.964A pdb=" N LEU I 85 " --> pdb=" O PHE I 82 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ARG I 91 " --> pdb=" O GLY I 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 95 No H-bonds generated for 'chain 'I' and resid 93 through 95' Processing helix chain 'I' and resid 98 through 126 removed outlier: 4.275A pdb=" N SER I 112 " --> pdb=" O ALA I 108 " (cutoff:3.500A) removed outlier: 4.713A pdb=" N ILE I 113 " --> pdb=" O LEU I 109 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ALA I 114 " --> pdb=" O THR I 110 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU I 125 " --> pdb=" O VAL I 121 " (cutoff:3.500A) Processing helix chain 'J' and resid 59 through 89 removed outlier: 4.060A pdb=" N ILE J 69 " --> pdb=" O GLY J 65 " (cutoff:3.500A) removed outlier: 5.318A pdb=" N ALA J 70 " --> pdb=" O CYS J 66 " (cutoff:3.500A) removed outlier: 5.189A pdb=" N LEU J 71 " --> pdb=" O ALA J 67 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ALA J 72 " --> pdb=" O THR J 68 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N GLY J 73 " --> pdb=" O ILE J 69 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N VAL J 74 " --> pdb=" O ALA J 70 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N GLY J 75 " --> pdb=" O LEU J 71 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ILE J 86 " --> pdb=" O PHE J 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 93 through 108 removed outlier: 3.522A pdb=" N ALA J 96 " --> pdb=" O PRO J 93 " (cutoff:3.500A) removed outlier: 5.017A pdb=" N LYS J 97 " --> pdb=" O ASN J 94 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N LEU J 104 " --> pdb=" O GLY J 101 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ALA J 108 " --> pdb=" O LEU J 105 " (cutoff:3.500A) Processing helix chain 'J' and resid 111 through 125 Processing helix chain 'M' and resid 105 through 119 Processing helix chain 'M' and resid 135 through 144 Processing helix chain 'M' and resid 148 through 164 Processing helix chain 'M' and resid 174 through 176 No H-bonds generated for 'chain 'M' and resid 174 through 176' Processing helix chain 'M' and resid 178 through 197 Processing helix chain 'M' and resid 220 through 264 removed outlier: 3.850A pdb=" N LEU M 224 " --> pdb=" O ILE M 220 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N ARG M 232 " --> pdb=" O SER M 228 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ALA M 233 " --> pdb=" O TYR M 229 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N VAL M 234 " --> pdb=" O THR M 230 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLY M 237 " --> pdb=" O ALA M 233 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU M 240 " --> pdb=" O LEU M 236 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N GLY M 247 " --> pdb=" O ASN M 243 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N HIS M 248 " --> pdb=" O MET M 244 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA M 260 " --> pdb=" O GLY M 256 " (cutoff:3.500A) removed outlier: 4.207A 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 271 through 308 removed outlier: 3.955A pdb=" N VAL M 277 " --> pdb=" O ALA M 273 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LEU M 280 " --> pdb=" O GLY M 276 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER M 296 " --> pdb=" O ALA M 292 " (cutoff:3.500A) Processing helix chain 'P' and resid 51 through 62 removed outlier: 3.526A pdb=" N GLN P 59 " --> pdb=" O THR P 55 " (cutoff:3.500A) Processing helix chain 'P' and resid 67 through 78 removed outlier: 3.877A pdb=" N PHE P 77 " --> pdb=" O GLU P 73 " (cutoff:3.500A) Processing helix chain 'P' and resid 80 through 83 No H-bonds generated for 'chain 'P' and resid 80 through 83' Processing helix chain 'P' and resid 89 through 92 No H-bonds generated for 'chain 'P' and resid 89 through 92' Processing helix chain 'P' and resid 98 through 108 removed outlier: 3.535A pdb=" N THR P 102 " --> pdb=" O THR P 98 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N ILE P 105 " --> pdb=" O ARG P 101 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N SER P 107 " --> pdb=" O LYS P 103 " (cutoff:3.500A) Processing helix chain 'P' and resid 118 through 127 removed outlier: 3.527A pdb=" N PHE P 122 " --> pdb=" O THR P 118 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ALA P 126 " --> pdb=" O PHE P 122 " (cutoff:3.500A) Processing helix chain 'P' and resid 130 through 146 removed outlier: 4.226A pdb=" N LEU P 135 " --> pdb=" O SER P 132 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N VAL P 137 " --> pdb=" O LEU P 134 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ASN P 140 " --> pdb=" O VAL P 137 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N GLU P 143 " --> pdb=" O ASN P 140 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU P 146 " --> pdb=" O GLU P 143 " (cutoff:3.500A) Processing helix chain 'P' and resid 166 through 174 Processing helix chain 'P' and resid 212 through 226 Processing helix chain 'Q' and resid 8 through 11 No H-bonds generated for 'chain 'Q' and resid 8 through 11' Processing helix chain 'Q' and resid 16 through 30 removed outlier: 3.939A pdb=" N VAL Q 30 " --> pdb=" O LEU Q 26 " (cutoff:3.500A) Processing helix chain 'Q' and resid 33 through 41 removed outlier: 4.620A pdb=" N LYS Q 38 " --> pdb=" O PRO Q 34 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA Q 41 " --> pdb=" O ALA Q 37 " (cutoff:3.500A) Processing helix chain 'R' and resid 33 through 37 Processing helix chain 'R' and resid 51 through 54 Processing helix chain 'R' and resid 159 through 167 removed outlier: 3.895A pdb=" N ALA R 166 " --> pdb=" O SER R 162 " (cutoff:3.500A) Processing helix chain 'R' and resid 175 through 195 Processing helix chain 'S' and resid 40 through 78 removed outlier: 3.713A pdb=" N LYS S 44 " --> pdb=" O ASN S 40 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N ILE S 73 " --> pdb=" O LYS S 69 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ALA S 74 " --> pdb=" O ASN S 70 " (cutoff:3.500A) Processing helix chain 'S' and resid 83 through 88 Processing helix chain 'S' and resid 115 through 130 Processing helix chain 'S' and resid 147 through 153 removed outlier: 4.048A pdb=" N THR S 151 " --> pdb=" O ARG S 147 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N ARG S 152 " --> pdb=" O SER S 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 172 through 184 Processing helix chain 'S' and resid 217 through 220 No H-bonds generated for 'chain 'S' and resid 217 through 220' Processing helix chain 'S' and resid 239 through 311 removed outlier: 3.588A pdb=" N ARG S 244 " --> pdb=" O SER S 240 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N ASP S 245 " --> pdb=" O ASP S 241 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N GLU S 248 " --> pdb=" O ARG S 244 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N SER S 272 " --> pdb=" O ALA S 268 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU S 275 " --> pdb=" O MET S 271 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER S 277 " --> pdb=" O ALA S 273 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N THR S 278 " --> pdb=" O MET S 274 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LEU S 285 " --> pdb=" O ALA S 281 " (cutoff:3.500A) removed outlier: 4.124A pdb=" N ILE S 307 " --> pdb=" O GLU S 303 " (cutoff:3.500A) Processing helix chain 'T' and resid 58 through 75 removed outlier: 3.678A pdb=" N ILE T 67 " --> pdb=" O SER T 63 " (cutoff:3.500A) Proline residue: T 68 - end of helix removed outlier: 3.871A pdb=" N GLU T 72 " --> pdb=" O PRO T 68 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N TRP T 73 " --> pdb=" O ALA T 69 " (cutoff:3.500A) Processing helix chain 'T' and resid 207 through 212 removed outlier: 3.666A pdb=" N ALA T 211 " --> pdb=" O LYS T 207 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU T 212 " --> pdb=" O ALA T 208 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 207 through 212' Processing helix chain 'T' and resid 231 through 245 removed outlier: 3.535A pdb=" N ALA T 235 " --> pdb=" O LYS T 231 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN T 242 " --> pdb=" O ALA T 238 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LYS T 243 " --> pdb=" O ILE T 239 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N ASN T 244 " --> pdb=" O ILE T 240 " (cutoff:3.500A) Processing helix chain 'T' and resid 266 through 279 Processing helix chain 'T' and resid 281 through 284 Processing helix chain 'T' and resid 296 through 315 Proline residue: T 303 - end of helix removed outlier: 3.721A pdb=" N TYR T 312 " --> pdb=" O ALA T 308 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N PHE T 313 " --> pdb=" O MET T 309 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG T 314 " --> pdb=" O ALA T 310 " (cutoff:3.500A) Processing helix chain 'T' and resid 327 through 340 removed outlier: 4.136A pdb=" N VAL T 332 " --> pdb=" O LYS T 329 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLN T 336 " --> pdb=" O ALA T 333 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N MET T 337 " --> pdb=" O TYR T 334 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N SER T 338 " --> pdb=" O ARG T 335 " (cutoff:3.500A) Processing helix chain 'T' and resid 352 through 364 removed outlier: 4.148A pdb=" N PHE T 355 " --> pdb=" O GLY T 352 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N SER T 359 " --> pdb=" O TYR T 356 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N ARG T 360 " --> pdb=" O LEU T 357 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU T 362 " --> pdb=" O SER T 359 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N GLU T 363 " --> pdb=" O ARG T 360 " (cutoff:3.500A) Processing helix chain 'T' and resid 393 through 401 removed outlier: 3.539A pdb=" N ASN T 397 " --> pdb=" O TYR T 393 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N VAL T 398 " --> pdb=" O ILE T 394 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N SER T 400 " --> pdb=" O THR T 396 " (cutoff:3.500A) Processing helix chain 'T' and resid 431 through 434 removed outlier: 4.185A pdb=" N ALA T 434 " --> pdb=" O GLY T 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 431 through 434' Processing helix chain 'T' and resid 437 through 440 No H-bonds generated for 'chain 'T' and resid 437 through 440' Processing helix chain 'T' and resid 444 through 452 removed outlier: 3.522A pdb=" N LEU T 448 " --> pdb=" O GLY T 444 " (cutoff:3.500A) Processing helix chain 'T' and resid 454 through 462 removed outlier: 3.682A pdb=" N PHE T 459 " --> pdb=" O GLU T 455 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N PHE T 462 " --> pdb=" O ALA T 458 " (cutoff:3.500A) Processing helix chain 'T' and resid 470 through 483 removed outlier: 3.583A pdb=" N ARG T 479 " --> pdb=" O GLU T 475 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU T 480 " --> pdb=" O ARG T 476 " (cutoff:3.500A) Processing helix chain 'T' and resid 495 through 505 removed outlier: 3.772A pdb=" N ALA T 500 " --> pdb=" O ARG T 496 " (cutoff:3.500A) Processing helix chain 'T' and resid 514 through 520 removed outlier: 3.978A pdb=" N ILE T 517 " --> pdb=" O VAL T 514 " (cutoff:3.500A) removed outlier: 4.986A pdb=" N VAL T 518 " --> pdb=" O GLN T 515 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA T 520 " --> pdb=" O ILE T 517 " (cutoff:3.500A) Processing helix chain 'T' and resid 523 through 526 No H-bonds generated for 'chain 'T' and resid 523 through 526' Processing helix chain 'T' and resid 531 through 539 removed outlier: 3.622A pdb=" N LEU T 536 " --> pdb=" O VAL T 532 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA T 538 " --> pdb=" O LYS T 534 " (cutoff:3.500A) Processing helix chain 'T' and resid 544 through 555 removed outlier: 3.763A pdb=" N ALA T 548 " --> pdb=" O PRO T 544 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N HIS T 549 " --> pdb=" O ALA T 545 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N LYS T 551 " --> pdb=" O ASP T 547 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU T 553 " --> pdb=" O HIS T 549 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ARG T 555 " --> pdb=" O LYS T 551 " (cutoff:3.500A) Processing helix chain 'U' and resid 46 through 49 removed outlier: 3.923A pdb=" N ARG U 49 " --> pdb=" O ASP U 46 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 46 through 49' Processing helix chain 'U' and resid 59 through 63 Processing helix chain 'U' and resid 67 through 70 No H-bonds generated for 'chain 'U' and resid 67 through 70' Processing helix chain 'U' and resid 135 through 137 No H-bonds generated for 'chain 'U' and resid 135 through 137' Processing helix chain 'U' and resid 157 through 159 No H-bonds generated for 'chain 'U' and resid 157 through 159' Processing helix chain 'U' and resid 207 through 212 Processing helix chain 'U' and resid 231 through 248 removed outlier: 3.999A pdb=" N ALA U 235 " --> pdb=" O LYS U 231 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N GLU U 247 " --> pdb=" O LYS U 243 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N GLN U 248 " --> pdb=" O ASN U 244 " (cutoff:3.500A) Processing helix chain 'U' and resid 266 through 278 Processing helix chain 'U' and resid 281 through 283 No H-bonds generated for 'chain 'U' and resid 281 through 283' Processing helix chain 'U' and resid 296 through 315 Proline residue: U 303 - end of helix removed outlier: 3.724A pdb=" N TYR U 312 " --> pdb=" O ALA U 308 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N PHE U 313 " --> pdb=" O MET U 309 " (cutoff:3.500A) Processing helix chain 'U' and resid 327 through 341 removed outlier: 3.666A pdb=" N LEU U 341 " --> pdb=" O MET U 337 " (cutoff:3.500A) Processing helix chain 'U' and resid 354 through 362 removed outlier: 3.697A pdb=" N LEU U 361 " --> pdb=" O LEU U 357 " (cutoff:3.500A) Processing helix chain 'U' and resid 370 through 372 No H-bonds generated for 'chain 'U' and resid 370 through 372' Processing helix chain 'U' and resid 393 through 399 Processing helix chain 'U' and resid 410 through 414 Processing helix chain 'U' and resid 437 through 459 removed outlier: 3.619A pdb=" N VAL U 442 " --> pdb=" O GLY U 438 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLY U 444 " --> pdb=" O LYS U 440 " (cutoff:3.500A) removed outlier: 4.861A pdb=" N THR U 445 " --> pdb=" O GLN U 441 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU U 446 " --> pdb=" O VAL U 442 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 484 removed outlier: 3.799A pdb=" N GLU U 482 " --> pdb=" O ALA U 478 " (cutoff:3.500A) Processing helix chain 'U' and resid 495 through 505 removed outlier: 4.035A pdb=" N VAL U 499 " --> pdb=" O GLU U 495 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N ALA U 500 " --> pdb=" O ARG U 496 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ALA U 504 " --> pdb=" O ALA U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 517 through 527 removed outlier: 3.753A pdb=" N GLU U 522 " --> pdb=" O VAL U 518 " (cutoff:3.500A) Processing helix chain 'U' and resid 530 through 538 removed outlier: 4.248A pdb=" N LYS U 534 " --> pdb=" O ALA U 531 " (cutoff:3.500A) Processing helix chain 'U' and resid 544 through 553 Processing helix chain 'V' and resid 45 through 48 Processing helix chain 'V' and resid 59 through 69 removed outlier: 3.717A pdb=" N GLN V 64 " --> pdb=" O GLN V 60 " (cutoff:3.500A) removed outlier: 3.749A 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 135 through 137 No H-bonds generated for 'chain 'V' and resid 135 through 137' Processing helix chain 'V' and resid 157 through 159 No H-bonds generated for 'chain 'V' and resid 157 through 159' Processing helix chain 'V' and resid 207 through 212 Processing helix chain 'V' and resid 231 through 246 Processing helix chain 'V' and resid 251 through 253 No H-bonds generated for 'chain 'V' and resid 251 through 253' Processing helix chain 'V' and resid 266 through 279 Processing helix chain 'V' and resid 281 through 283 No H-bonds generated for 'chain 'V' and resid 281 through 283' Processing helix chain 'V' and resid 296 through 315 Proline residue: V 303 - end of helix removed outlier: 3.829A pdb=" N TYR V 312 " --> pdb=" O ALA V 308 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N PHE V 313 " --> pdb=" O MET V 309 " (cutoff:3.500A) Processing helix chain 'V' and resid 327 through 340 Processing helix chain 'V' and resid 354 through 364 removed outlier: 4.595A pdb=" N ARG V 364 " --> pdb=" O ARG V 360 " (cutoff:3.500A) Processing helix chain 'V' and resid 370 through 372 No H-bonds generated for 'chain 'V' and resid 370 through 372' Processing helix chain 'V' and resid 386 through 388 No H-bonds generated for 'chain 'V' and resid 386 through 388' Processing helix chain 'V' and resid 393 through 401 Processing helix chain 'V' and resid 411 through 414 No H-bonds generated for 'chain 'V' and resid 411 through 414' Processing helix chain 'V' and resid 431 through 434 removed outlier: 3.713A pdb=" N ALA V 434 " --> pdb=" O GLY V 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 431 through 434' Processing helix chain 'V' and resid 440 through 455 removed outlier: 5.392A pdb=" N THR V 445 " --> pdb=" O GLN V 441 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N LEU V 448 " --> pdb=" O GLY V 444 " (cutoff:3.500A) Processing helix chain 'V' and resid 470 through 481 Processing helix chain 'V' and resid 494 through 506 Processing helix chain 'V' and resid 514 through 516 No H-bonds generated for 'chain 'V' and resid 514 through 516' Processing helix chain 'V' and resid 518 through 525 removed outlier: 4.247A pdb=" N GLU V 522 " --> pdb=" O VAL V 518 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ALA V 523 " --> pdb=" O ALA V 519 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ILE V 525 " --> pdb=" O GLU V 521 " (cutoff:3.500A) Processing helix chain 'V' and resid 531 through 539 removed outlier: 3.519A pdb=" N ILE V 535 " --> pdb=" O ALA V 531 " (cutoff:3.500A) Processing helix chain 'V' and resid 544 through 555 removed outlier: 3.648A pdb=" N LYS V 551 " --> pdb=" O ASP V 547 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA V 552 " --> pdb=" O ALA V 548 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N ARG V 555 " --> pdb=" O LYS V 551 " (cutoff:3.500A) Processing helix chain 'X' and resid 165 through 169 Processing helix chain 'X' and resid 189 through 203 removed outlier: 4.682A pdb=" N LYS X 202 " --> pdb=" O ASN X 198 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N ALA X 203 " --> pdb=" O ASN X 199 " (cutoff:3.500A) Processing helix chain 'X' and resid 217 through 227 Processing helix chain 'X' and resid 239 through 241 No H-bonds generated for 'chain 'X' and resid 239 through 241' Processing helix chain 'X' and resid 255 through 258 No H-bonds generated for 'chain 'X' and resid 255 through 258' Processing helix chain 'X' and resid 262 through 274 removed outlier: 3.810A pdb=" N PHE X 272 " --> pdb=" O VAL X 268 " (cutoff:3.500A) Processing helix chain 'X' and resid 288 through 297 Processing helix chain 'X' and resid 314 through 324 removed outlier: 4.277A pdb=" N ARG X 324 " --> pdb=" O GLY X 320 " (cutoff:3.500A) Processing helix chain 'X' and resid 349 through 352 No H-bonds generated for 'chain 'X' and resid 349 through 352' Processing helix chain 'X' and resid 354 through 357 Processing helix chain 'X' and resid 366 through 371 removed outlier: 3.531A pdb=" N LEU X 371 " --> pdb=" O SER X 367 " (cutoff:3.500A) Processing helix chain 'X' and resid 389 through 420 removed outlier: 7.294A pdb=" N ALA X 394 " --> pdb=" O ASN X 390 " (cutoff:3.500A) removed outlier: 9.091A pdb=" N GLU X 395 " --> pdb=" O VAL X 391 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N HIS X 396 " --> pdb=" O ILE X 392 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N ASP X 415 " --> pdb=" O LYS X 411 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N ILE X 416 " --> pdb=" O ASN X 412 " (cutoff:3.500A) Processing helix chain 'X' and resid 422 through 424 No H-bonds generated for 'chain 'X' and resid 422 through 424' Processing helix chain 'X' and resid 427 through 442 Processing helix chain 'X' and resid 451 through 454 No H-bonds generated for 'chain 'X' and resid 451 through 454' Processing helix chain 'X' and resid 463 through 475 Processing helix chain 'X' and resid 484 through 486 No H-bonds generated for 'chain 'X' and resid 484 through 486' Processing helix chain 'X' and resid 492 through 507 Processing helix chain 'X' and resid 527 through 533 removed outlier: 4.736A pdb=" N SER X 532 " --> pdb=" O ASP X 528 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N GLU X 533 " --> pdb=" O LYS X 529 " (cutoff:3.500A) Processing helix chain 'Y' and resid 115 through 117 No H-bonds generated for 'chain 'Y' and resid 115 through 117' Processing helix chain 'Y' and resid 165 through 169 Processing helix chain 'Y' and resid 189 through 200 Processing helix chain 'Y' and resid 217 through 229 Processing helix chain 'Y' and resid 236 through 241 removed outlier: 4.715A pdb=" N GLY Y 240 " --> pdb=" O ALA Y 237 " (cutoff:3.500A) Processing helix chain 'Y' and resid 255 through 274 removed outlier: 4.324A pdb=" N ARG Y 260 " --> pdb=" O GLY Y 256 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL Y 261 " --> pdb=" O ALA Y 257 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N ALA Y 262 " --> pdb=" O ARG Y 258 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N LEU Y 263 " --> pdb=" O ALA Y 259 " (cutoff:3.500A) Processing helix chain 'Y' and resid 287 through 297 removed outlier: 3.535A pdb=" N GLN Y 292 " --> pdb=" O ARG Y 289 " (cutoff:3.500A) Processing helix chain 'Y' and resid 314 through 324 removed outlier: 4.505A pdb=" N ARG Y 324 " --> pdb=" O GLY Y 320 " (cutoff:3.500A) Processing helix chain 'Y' and resid 349 through 356 removed outlier: 3.860A pdb=" N THR Y 354 " --> pdb=" O ALA Y 350 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA Y 356 " --> pdb=" O ALA Y 352 " (cutoff:3.500A) Processing helix chain 'Y' and resid 366 through 370 Processing helix chain 'Y' and resid 389 through 392 No H-bonds generated for 'chain 'Y' and resid 389 through 392' Processing helix chain 'Y' and resid 394 through 420 removed outlier: 4.196A pdb=" N VAL Y 399 " --> pdb=" O GLU Y 395 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N ASP Y 415 " --> pdb=" O LYS Y 411 " (cutoff:3.500A) removed outlier: 4.933A pdb=" N ILE Y 416 " --> pdb=" O ASN Y 412 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA Y 418 " --> pdb=" O GLN Y 414 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ILE Y 419 " --> pdb=" O ASP Y 415 " (cutoff:3.500A) Processing helix chain 'Y' and resid 429 through 442 Processing helix chain 'Y' and resid 449 through 451 No H-bonds generated for 'chain 'Y' and resid 449 through 451' Processing helix chain 'Y' and resid 463 through 475 removed outlier: 3.642A pdb=" N THR Y 475 " --> pdb=" O GLN Y 471 " (cutoff:3.500A) Processing helix chain 'Y' and resid 483 through 485 No H-bonds generated for 'chain 'Y' and resid 483 through 485' Processing helix chain 'Y' and resid 492 through 508 removed outlier: 3.641A pdb=" N ASP Y 500 " --> pdb=" O LYS Y 496 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LYS Y 501 " --> pdb=" O GLU Y 497 " (cutoff:3.500A) Processing helix chain 'Y' and resid 510 through 512 No H-bonds generated for 'chain 'Y' and resid 510 through 512' Processing helix chain 'Y' and resid 527 through 532 Processing helix chain 'Y' and resid 545 through 554 removed outlier: 4.145A pdb=" N LYS Y 550 " --> pdb=" O GLU Y 546 " (cutoff:3.500A) Processing helix chain 'Z' and resid 115 through 117 No H-bonds generated for 'chain 'Z' and resid 115 through 117' Processing helix chain 'Z' and resid 150 through 152 No H-bonds generated for 'chain 'Z' and resid 150 through 152' Processing helix chain 'Z' and resid 165 through 169 Processing helix chain 'Z' and resid 189 through 203 Processing helix chain 'Z' and resid 217 through 229 Processing helix chain 'Z' and resid 239 through 241 No H-bonds generated for 'chain 'Z' and resid 239 through 241' Processing helix chain 'Z' and resid 255 through 258 No H-bonds generated for 'chain 'Z' and resid 255 through 258' Processing helix chain 'Z' and resid 261 through 274 removed outlier: 3.530A pdb=" N PHE Z 272 " --> pdb=" O VAL Z 268 " (cutoff:3.500A) Processing helix chain 'Z' and resid 287 through 300 Processing helix chain 'Z' and resid 314 through 322 removed outlier: 3.871A pdb=" N LEU Z 321 " --> pdb=" O ASP Z 317 " (cutoff:3.500A) Processing helix chain 'Z' and resid 349 through 355 Processing helix chain 'Z' and resid 366 through 370 Processing helix chain 'Z' and resid 394 through 417 removed outlier: 4.153A pdb=" N LEU Z 413 " --> pdb=" O ASP Z 409 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLN Z 414 " --> pdb=" O TYR Z 410 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ASP Z 415 " --> pdb=" O LYS Z 411 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N ILE Z 416 " --> pdb=" O ASN Z 412 " (cutoff:3.500A) Processing helix chain 'Z' and resid 427 through 442 removed outlier: 3.711A pdb=" N THR Z 432 " --> pdb=" O GLU Z 428 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LYS Z 438 " --> pdb=" O ALA Z 434 " (cutoff:3.500A) Processing helix chain 'Z' and resid 448 through 450 No H-bonds generated for 'chain 'Z' and resid 448 through 450' Processing helix chain 'Z' and resid 463 through 475 removed outlier: 3.541A pdb=" N GLY Z 472 " --> pdb=" O SER Z 468 " (cutoff:3.500A) Processing helix chain 'Z' and resid 495 through 510 removed outlier: 3.867A pdb=" N ILE Z 506 " --> pdb=" O MET Z 502 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N ALA Z 507 " --> pdb=" O ALA Z 503 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N SER Z 508 " --> pdb=" O LYS Z 504 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ARG Z 509 " --> pdb=" O ASP Z 505 " (cutoff:3.500A) removed outlier: 5.084A pdb=" N LYS Z 510 " --> pdb=" O ILE Z 506 " (cutoff:3.500A) Processing helix chain 'Z' and resid 527 through 533 Processing sheet with id= A, first strand: chain '2' and resid 369 through 372 Processing sheet with id= B, first strand: chain '2' and resid 379 through 382 removed outlier: 6.373A pdb=" N ALA 2 414 " --> pdb=" O GLN 2 380 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N VAL 2 382 " --> pdb=" O ALA 2 414 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N VAL 2 416 " --> pdb=" O VAL 2 382 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain '7' and resid 36 through 39 Processing sheet with id= D, first strand: chain 'P' and resid 155 through 158 removed outlier: 3.915A pdb=" N PHE P 198 " --> pdb=" O MET P 209 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'Q' and resid 45 through 49 Processing sheet with id= F, first strand: chain 'R' and resid 96 through 100 removed outlier: 3.569A pdb=" N VAL R 90 " --> pdb=" O GLU R 117 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU R 117 " --> pdb=" O VAL R 90 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL R 115 " --> pdb=" O PRO R 92 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'R' and resid 107 through 111 removed outlier: 3.954A pdb=" N GLY R 132 " --> pdb=" O LEU R 111 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N PHE R 135 " --> pdb=" O ASP R 143 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'S' and resid 158 through 162 removed outlier: 8.149A pdb=" N VAL S 139 " --> pdb=" O GLN S 159 " (cutoff:3.500A) removed outlier: 6.012A pdb=" N ALA S 161 " --> pdb=" O VAL S 139 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N SER S 141 " --> pdb=" O ALA S 161 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N SER S 189 " --> pdb=" O VAL S 101 " (cutoff:3.500A) removed outlier: 8.293A pdb=" N VAL S 103 " --> pdb=" O SER S 189 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N GLN S 191 " --> pdb=" O VAL S 103 " (cutoff:3.500A) removed outlier: 7.457A pdb=" N VAL S 105 " --> pdb=" O GLN S 191 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N LEU S 193 " --> pdb=" O VAL S 105 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE S 194 " --> pdb=" O THR S 206 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS S 204 " --> pdb=" O LYS S 196 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'T' and resid 85 through 91 removed outlier: 6.737A pdb=" N ARG T 96 " --> pdb=" O LEU T 88 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N VAL T 90 " --> pdb=" O ILE T 94 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N ILE T 94 " --> pdb=" O VAL T 90 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N ASN T 121 " --> pdb=" O GLY T 128 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N VAL T 130 " --> pdb=" O ALA T 119 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N ALA T 119 " --> pdb=" O VAL T 130 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N GLU T 107 " --> pdb=" O ALA T 119 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'T' and resid 152 through 155 Processing sheet with id= K, first strand: chain 'T' and resid 404 through 407 removed outlier: 3.879A pdb=" N LEU T 222 " --> pdb=" O GLY T 404 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'T' and resid 285 through 290 removed outlier: 9.123A pdb=" N ILE T 286 " --> pdb=" O VAL T 255 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N CYS T 257 " --> pdb=" O ILE T 286 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N VAL T 288 " --> pdb=" O CYS T 257 " (cutoff:3.500A) removed outlier: 6.572A pdb=" N TYR T 259 " --> pdb=" O VAL T 288 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N ALA T 290 " --> pdb=" O TYR T 259 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ALA T 261 " --> pdb=" O ALA T 290 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N HIS T 319 " --> pdb=" O TYR T 256 " (cutoff:3.500A) removed outlier: 7.858A pdb=" N VAL T 258 " --> pdb=" O HIS T 319 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N LEU T 321 " --> pdb=" O VAL T 258 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N VAL T 260 " --> pdb=" O LEU T 321 " (cutoff:3.500A) removed outlier: 6.361A pdb=" N ILE T 323 " --> pdb=" O VAL T 260 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N VAL T 262 " --> pdb=" O ILE T 323 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ASP T 325 " --> pdb=" O VAL T 262 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N SER T 376 " --> pdb=" O GLY T 320 " (cutoff:3.500A) removed outlier: 7.628A pdb=" N ILE T 322 " --> pdb=" O SER T 376 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N THR T 378 " --> pdb=" O ILE T 322 " (cutoff:3.500A) removed outlier: 7.304A pdb=" N TYR T 324 " --> pdb=" O THR T 378 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N PHE T 380 " --> pdb=" O TYR T 324 " (cutoff:3.500A) No H-bonds generated for sheet with id= L Processing sheet with id= M, first strand: chain 'U' and resid 85 through 91 removed outlier: 6.687A pdb=" N ARG U 96 " --> pdb=" O LEU U 88 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N VAL U 90 " --> pdb=" O ILE U 94 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ILE U 94 " --> pdb=" O VAL U 90 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ASN U 121 " --> pdb=" O GLY U 128 " (cutoff:3.500A) removed outlier: 7.061A pdb=" N VAL U 130 " --> pdb=" O ALA U 119 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ALA U 119 " --> pdb=" O VAL U 130 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N PHE U 132 " --> pdb=" O GLY U 117 " (cutoff:3.500A) removed outlier: 6.115A pdb=" N GLY U 117 " --> pdb=" O PHE U 132 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'U' and resid 109 through 111 Processing sheet with id= O, first strand: chain 'U' and resid 152 through 155 Processing sheet with id= P, first strand: chain 'U' and resid 405 through 408 removed outlier: 6.783A pdb=" N LEU U 222 " --> pdb=" O ILE U 406 " (cutoff:3.500A) removed outlier: 7.522A pdb=" N LEU U 408 " --> pdb=" O LEU U 222 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N ILE U 224 " --> pdb=" O LEU U 408 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'U' and resid 285 through 290 removed outlier: 8.977A pdb=" N ILE U 286 " --> pdb=" O VAL U 255 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N CYS U 257 " --> pdb=" O ILE U 286 " (cutoff:3.500A) removed outlier: 8.227A pdb=" N VAL U 288 " --> pdb=" O CYS U 257 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N TYR U 259 " --> pdb=" O VAL U 288 " (cutoff:3.500A) removed outlier: 7.746A pdb=" N ALA U 290 " --> pdb=" O TYR U 259 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N ALA U 261 " --> pdb=" O ALA U 290 " (cutoff:3.500A) removed outlier: 6.909A pdb=" N HIS U 319 " --> pdb=" O TYR U 256 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N VAL U 258 " --> pdb=" O HIS U 319 " (cutoff:3.500A) removed outlier: 6.352A pdb=" N LEU U 321 " --> pdb=" O VAL U 258 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N VAL U 260 " --> pdb=" O LEU U 321 " (cutoff:3.500A) removed outlier: 6.194A pdb=" N ILE U 323 " --> pdb=" O VAL U 260 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N VAL U 262 " --> pdb=" O ILE U 323 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N ASP U 325 " --> pdb=" O VAL U 262 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N THR U 378 " --> pdb=" O ILE U 322 " (cutoff:3.500A) removed outlier: 7.421A pdb=" N TYR U 324 " --> pdb=" O THR U 378 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N PHE U 380 " --> pdb=" O TYR U 324 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain 'V' and resid 84 through 86 removed outlier: 3.672A pdb=" N GLU V 107 " --> pdb=" O ALA V 119 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET V 118 " --> pdb=" O VAL V 130 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N LEU V 120 " --> pdb=" O GLY V 128 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N GLY V 128 " --> pdb=" O LEU V 120 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N LEU V 122 " --> pdb=" O HIS V 126 " (cutoff:3.500A) removed outlier: 7.001A pdb=" N HIS V 126 " --> pdb=" O LEU V 122 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N TYR V 98 " --> pdb=" O VAL V 87 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N VAL V 87 " --> pdb=" O TYR V 98 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'V' and resid 152 through 155 Processing sheet with id= T, first strand: chain 'V' and resid 404 through 408 removed outlier: 3.804A pdb=" N LEU V 222 " --> pdb=" O GLY V 404 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'V' and resid 285 through 290 removed outlier: 8.960A pdb=" N ILE V 286 " --> pdb=" O VAL V 255 " (cutoff:3.500A) removed outlier: 6.906A pdb=" N CYS V 257 " --> pdb=" O ILE V 286 " (cutoff:3.500A) removed outlier: 8.264A pdb=" N VAL V 288 " --> pdb=" O CYS V 257 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N TYR V 259 " --> pdb=" O VAL V 288 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N ALA V 290 " --> pdb=" O TYR V 259 " (cutoff:3.500A) removed outlier: 5.959A pdb=" N ALA V 261 " --> pdb=" O ALA V 290 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N HIS V 319 " --> pdb=" O TYR V 256 " (cutoff:3.500A) removed outlier: 7.866A pdb=" N VAL V 258 " --> pdb=" O HIS V 319 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N LEU V 321 " --> pdb=" O VAL V 258 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N VAL V 260 " --> pdb=" O LEU V 321 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ILE V 323 " --> pdb=" O VAL V 260 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N VAL V 262 " --> pdb=" O ILE V 323 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N ASP V 325 " --> pdb=" O VAL V 262 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N THR V 378 " --> pdb=" O ILE V 322 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N TYR V 324 " --> pdb=" O THR V 378 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N PHE V 380 " --> pdb=" O TYR V 324 " (cutoff:3.500A) No H-bonds generated for sheet with id= U Processing sheet with id= V, first strand: chain 'X' and resid 37 through 39 removed outlier: 6.646A pdb=" N ARG X 86 " --> pdb=" O ALA X 77 " (cutoff:3.500A) removed outlier: 5.081A pdb=" N HIS X 79 " --> pdb=" O THR X 84 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N THR X 84 " --> pdb=" O HIS X 79 " (cutoff:3.500A) removed outlier: 5.779A pdb=" N ARG X 51 " --> pdb=" O VAL X 40 " (cutoff:3.500A) removed outlier: 5.583A pdb=" N VAL X 40 " --> pdb=" O ARG X 51 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'X' and resid 110 through 113 Processing sheet with id= X, first strand: chain 'X' and resid 360 through 363 removed outlier: 7.520A pdb=" N ILE X 179 " --> pdb=" O ILE X 333 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N SER X 335 " --> pdb=" O ILE X 179 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N LEU X 181 " --> pdb=" O SER X 335 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N GLN X 337 " --> pdb=" O LEU X 181 " (cutoff:3.500A) removed outlier: 7.716A pdb=" N GLY X 183 " --> pdb=" O GLN X 337 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N VAL X 339 " --> pdb=" O GLY X 183 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'X' and resid 559 through 561 Processing sheet with id= Z, first strand: chain 'Y' and resid 39 through 44 removed outlier: 6.405A pdb=" N ASP Y 49 " --> pdb=" O SER Y 41 " (cutoff:3.500A) removed outlier: 4.708A pdb=" N VAL Y 43 " --> pdb=" O VAL Y 47 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N VAL Y 47 " --> pdb=" O VAL Y 43 " (cutoff:3.500A) removed outlier: 6.549A pdb=" N ILE Y 88 " --> pdb=" O VAL Y 76 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N VAL Y 76 " --> pdb=" O ILE Y 88 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N LEU Y 72 " --> pdb=" O VAL Y 65 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'Y' and resid 360 through 362 removed outlier: 7.419A pdb=" N ILE Y 179 " --> pdb=" O ILE Y 333 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N SER Y 335 " --> pdb=" O ILE Y 179 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N LEU Y 181 " --> pdb=" O SER Y 335 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N GLN Y 337 " --> pdb=" O LEU Y 181 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N VAL Y 280 " --> pdb=" O THR Y 334 " (cutoff:3.500A) removed outlier: 7.774A pdb=" N VAL Y 336 " --> pdb=" O VAL Y 280 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N LEU Y 282 " --> pdb=" O VAL Y 336 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N ALA Y 338 " --> pdb=" O LEU Y 282 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N VAL Y 284 " --> pdb=" O ALA Y 338 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N PHE Y 207 " --> pdb=" O LEU Y 281 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N PHE Y 283 " --> pdb=" O PHE Y 207 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N VAL Y 209 " --> pdb=" O PHE Y 283 " (cutoff:3.500A) removed outlier: 7.627A pdb=" N ASP Y 285 " --> pdb=" O VAL Y 209 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N ALA Y 211 " --> pdb=" O ASP Y 285 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'Z' and resid 38 through 44 removed outlier: 6.614A pdb=" N ASP Z 49 " --> pdb=" O SER Z 41 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N VAL Z 43 " --> pdb=" O VAL Z 47 " (cutoff:3.500A) removed outlier: 6.435A pdb=" N VAL Z 47 " --> pdb=" O VAL Z 43 " (cutoff:3.500A) removed outlier: 5.933A pdb=" N ILE Z 88 " --> pdb=" O VAL Z 76 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N VAL Z 76 " --> pdb=" O ILE Z 88 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'Z' and resid 110 through 113 Processing sheet with id= AD, first strand: chain 'Z' and resid 360 through 363 removed outlier: 8.549A pdb=" N ILE Z 179 " --> pdb=" O ILE Z 333 " (cutoff:3.500A) removed outlier: 6.333A pdb=" N SER Z 335 " --> pdb=" O ILE Z 179 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N LEU Z 181 " --> pdb=" O SER Z 335 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N GLN Z 337 " --> pdb=" O LEU Z 181 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N VAL Z 284 " --> pdb=" O VAL Z 336 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'Z' and resid 559 through 561 2375 hydrogen bonds defined for protein. 6606 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: 15.16 Time building geometry restraints manager: 17.25 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 15977 1.34 - 1.45: 8663 1.45 - 1.57: 29771 1.57 - 1.69: 21 1.69 - 1.81: 254 Bond restraints: 54686 Sorted by residual: bond pdb=" C4 ATP T1001 " pdb=" C5 ATP T1001 " ideal model delta sigma weight residual 1.388 1.467 -0.079 1.00e-02 1.00e+04 6.24e+01 bond pdb=" C4 ATP V1001 " pdb=" C5 ATP V1001 " ideal model delta sigma weight residual 1.388 1.465 -0.077 1.00e-02 1.00e+04 5.97e+01 bond pdb=" C4 ATP U1001 " pdb=" C5 ATP U1001 " ideal model delta sigma weight residual 1.388 1.463 -0.075 1.00e-02 1.00e+04 5.69e+01 bond pdb=" C5 ATP U1001 " pdb=" C6 ATP U1001 " ideal model delta sigma weight residual 1.409 1.476 -0.067 1.00e-02 1.00e+04 4.46e+01 bond pdb=" C5 ATP V1001 " pdb=" C6 ATP V1001 " ideal model delta sigma weight residual 1.409 1.476 -0.067 1.00e-02 1.00e+04 4.45e+01 ... (remaining 54681 not shown) Histogram of bond angle deviations from ideal: 98.79 - 106.28: 1385 106.28 - 113.77: 31393 113.77 - 121.26: 28334 121.26 - 128.76: 12789 128.76 - 136.25: 260 Bond angle restraints: 74161 Sorted by residual: angle pdb=" PB ATP U1001 " pdb=" O3B ATP U1001 " pdb=" PG ATP U1001 " ideal model delta sigma weight residual 139.87 117.26 22.61 1.00e+00 1.00e+00 5.11e+02 angle pdb=" PB ATP T1001 " pdb=" O3B ATP T1001 " pdb=" PG ATP T1001 " ideal model delta sigma weight residual 139.87 119.22 20.65 1.00e+00 1.00e+00 4.26e+02 angle pdb=" PB ATP V1001 " pdb=" O3B ATP V1001 " pdb=" PG ATP V1001 " ideal model delta sigma weight residual 139.87 121.81 18.06 1.00e+00 1.00e+00 3.26e+02 angle pdb=" PA ATP V1001 " pdb=" O3A ATP V1001 " pdb=" PB ATP V1001 " ideal model delta sigma weight residual 136.83 121.14 15.69 1.00e+00 1.00e+00 2.46e+02 angle pdb=" PA ATP T1001 " pdb=" O3A ATP T1001 " pdb=" PB ATP T1001 " ideal model delta sigma weight residual 136.83 121.27 15.56 1.00e+00 1.00e+00 2.42e+02 ... (remaining 74156 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.88: 29928 17.88 - 35.75: 2524 35.75 - 53.63: 449 53.63 - 71.50: 79 71.50 - 89.38: 45 Dihedral angle restraints: 33025 sinusoidal: 12667 harmonic: 20358 Sorted by residual: 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 -124.10 -55.90 0 5.00e+00 4.00e-02 1.25e+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 -126.27 -53.73 0 5.00e+00 4.00e-02 1.15e+02 dihedral pdb=" CA GLU V 348 " pdb=" C GLU V 348 " pdb=" N ALA V 349 " pdb=" CA ALA V 349 " ideal model delta harmonic sigma weight residual 180.00 126.83 53.17 0 5.00e+00 4.00e-02 1.13e+02 ... (remaining 33022 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.090: 7785 0.090 - 0.180: 863 0.180 - 0.270: 37 0.270 - 0.360: 2 0.360 - 0.450: 2 Chirality restraints: 8689 Sorted by residual: chirality pdb=" CB ILE U 67 " pdb=" CA ILE U 67 " pdb=" CG1 ILE U 67 " pdb=" CG2 ILE U 67 " both_signs ideal model delta sigma weight residual False 2.64 2.19 0.45 2.00e-01 2.50e+01 5.07e+00 chirality pdb=" CB ILE 3 90 " pdb=" CA ILE 3 90 " pdb=" CG1 ILE 3 90 " pdb=" CG2 ILE 3 90 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 4.05e+00 chirality pdb=" CB ILE B 95 " pdb=" CA ILE B 95 " pdb=" CG1 ILE B 95 " pdb=" CG2 ILE B 95 " both_signs ideal model delta sigma weight residual False 2.64 2.30 0.35 2.00e-01 2.50e+01 2.99e+00 ... (remaining 8686 not shown) Planarity restraints: 9510 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA Z 503 " 0.030 2.00e-02 2.50e+03 5.87e-02 3.45e+01 pdb=" C ALA Z 503 " -0.102 2.00e-02 2.50e+03 pdb=" O ALA Z 503 " 0.037 2.00e-02 2.50e+03 pdb=" N LYS Z 504 " 0.034 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA 3 210 " 0.055 5.00e-02 4.00e+02 8.23e-02 1.08e+01 pdb=" N PRO 3 211 " -0.142 5.00e-02 4.00e+02 pdb=" CA PRO 3 211 " 0.041 5.00e-02 4.00e+02 pdb=" CD PRO 3 211 " 0.046 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA X 350 " -0.052 5.00e-02 4.00e+02 7.91e-02 1.00e+01 pdb=" N PRO X 351 " 0.137 5.00e-02 4.00e+02 pdb=" CA PRO X 351 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO X 351 " -0.045 5.00e-02 4.00e+02 ... (remaining 9507 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 894 2.66 - 3.22: 49322 3.22 - 3.78: 86531 3.78 - 4.34: 118418 4.34 - 4.90: 192807 Nonbonded interactions: 447972 Sorted by model distance: nonbonded pdb=" O3B ADP Y 601 " pdb="MG MG Y 602 " model vdw 2.103 2.170 nonbonded pdb=" O2B ATP V1001 " pdb="MG MG V1002 " model vdw 2.104 2.170 nonbonded pdb=" OG1 THR T 232 " pdb="MG MG T1002 " model vdw 2.114 2.170 nonbonded pdb=" OG1 THR U 232 " pdb="MG MG U1002 " model vdw 2.117 2.170 nonbonded pdb=" O2B ATP U1001 " pdb="MG MG U1002 " model vdw 2.118 2.170 ... (remaining 447967 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 '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' } 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 1001 through 1002)) } 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) } 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 group one per residue 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: 5.750 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 23.490 Check model and map are aligned: 0.650 Set scattering table: 0.380 Process input model: 112.790 Find NCS groups from input model: 2.630 Set up NCS constraints: 0.290 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: 0.010 Load rotamer database and sin/cos tables:2.070 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 148.110 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8042 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 : 0.006 0.081 54686 Z= 0.410 Angle : 0.909 22.606 74161 Z= 0.528 Chirality : 0.056 0.450 8689 Planarity : 0.007 0.082 9510 Dihedral : 14.127 89.380 19939 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 6.38 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.93 % Favored : 94.86 % Rotamer: Outliers : 0.44 % Allowed : 7.30 % Favored : 92.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.34 % 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: -4.35 (0.08), residues: 7038 helix: -3.12 (0.06), residues: 3812 sheet: -2.13 (0.20), residues: 578 loop : -2.39 (0.10), residues: 2648 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP Z 141 HIS 0.014 0.002 HIS S 250 PHE 0.027 0.002 PHE M 231 TYR 0.032 0.002 TYR X 340 ARG 0.007 0.001 ARG U 217 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1158 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 1133 time to evaluate : 4.543 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 341 GLU cc_start: 0.7760 (mt-10) cc_final: 0.7543 (mt-10) REVERT: 1 423 ASN cc_start: 0.7915 (p0) cc_final: 0.7695 (p0) REVERT: 1 456 LYS cc_start: 0.8780 (tmtt) cc_final: 0.8501 (ttmm) REVERT: 1 586 GLU cc_start: 0.7302 (mm-30) cc_final: 0.7083 (mm-30) REVERT: 2 78 VAL cc_start: 0.8157 (OUTLIER) cc_final: 0.7887 (t) REVERT: 3 205 CYS cc_start: 0.8540 (m) cc_final: 0.8251 (m) REVERT: 4 276 GLN cc_start: 0.8184 (mt0) cc_final: 0.7974 (mt0) REVERT: 5 63 ASP cc_start: 0.7507 (p0) cc_final: 0.7237 (p0) REVERT: 5 95 MET cc_start: 0.8833 (mmm) cc_final: 0.8619 (mmm) REVERT: 5 104 ASP cc_start: 0.7436 (t0) cc_final: 0.6480 (t0) REVERT: 5 112 ARG cc_start: 0.8048 (ptt180) cc_final: 0.7379 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7263 (t80) cc_final: 0.6773 (m-10) REVERT: 7 117 ASP cc_start: 0.8158 (p0) cc_final: 0.7862 (p0) REVERT: 7 182 PHE cc_start: 0.8289 (t80) cc_final: 0.8063 (t80) REVERT: 8 62 ASP cc_start: 0.8530 (t70) cc_final: 0.8322 (t0) REVERT: 8 69 LYS cc_start: 0.8898 (mttt) cc_final: 0.7427 (tmtt) REVERT: 9 29 PHE cc_start: 0.6797 (m-80) cc_final: 0.6588 (m-80) REVERT: 9 35 GLN cc_start: 0.6724 (mm110) cc_final: 0.6260 (mt0) REVERT: 9 89 MET cc_start: 0.7161 (mtp) cc_final: 0.5217 (mtt) REVERT: B 122 PHE cc_start: 0.7954 (m-10) cc_final: 0.7500 (m-80) REVERT: C 68 THR cc_start: 0.8362 (p) cc_final: 0.8132 (p) REVERT: C 126 PHE cc_start: 0.6936 (m-80) cc_final: 0.6715 (m-10) REVERT: D 68 THR cc_start: 0.8790 (t) cc_final: 0.8462 (t) REVERT: D 81 MET cc_start: 0.7757 (ttp) cc_final: 0.7547 (tmm) REVERT: F 60 LYS cc_start: 0.7778 (mtmt) cc_final: 0.7372 (mttt) REVERT: F 71 LEU cc_start: 0.8529 (tt) cc_final: 0.7841 (mm) REVERT: H 78 LEU cc_start: 0.7799 (OUTLIER) cc_final: 0.7174 (tp) REVERT: I 95 ILE cc_start: 0.7413 (mm) cc_final: 0.6713 (mm) REVERT: J 81 MET cc_start: 0.8122 (ttp) cc_final: 0.7885 (ttp) REVERT: M 227 ILE cc_start: 0.8578 (OUTLIER) cc_final: 0.8245 (tp) REVERT: M 311 ASN cc_start: 0.9069 (t0) cc_final: 0.8195 (t0) REVERT: M 324 LYS cc_start: 0.7726 (ttpt) cc_final: 0.7347 (mttp) REVERT: P 52 GLN cc_start: 0.8021 (tt0) cc_final: 0.7587 (mm-40) REVERT: Q 19 TYR cc_start: 0.8740 (t80) cc_final: 0.8207 (t80) REVERT: Q 71 LYS cc_start: 0.7159 (mttp) cc_final: 0.6196 (ttpp) REVERT: R 112 LYS cc_start: 0.8538 (pttm) cc_final: 0.8311 (tttp) REVERT: R 143 ASP cc_start: 0.7324 (p0) cc_final: 0.6897 (p0) REVERT: R 182 ARG cc_start: 0.7887 (ttt180) cc_final: 0.7400 (mpt180) REVERT: S 41 GLN cc_start: 0.7110 (mm-40) cc_final: 0.6411 (pp30) REVERT: S 152 ARG cc_start: 0.7765 (mtp85) cc_final: 0.7373 (mtp85) REVERT: S 181 GLU cc_start: 0.7788 (mm-30) cc_final: 0.6712 (mm-30) REVERT: S 275 GLU cc_start: 0.7803 (tp30) cc_final: 0.7107 (tp30) REVERT: S 292 TYR cc_start: 0.8918 (t80) cc_final: 0.8672 (t80) REVERT: T 139 HIS cc_start: 0.7938 (m90) cc_final: 0.7053 (m170) REVERT: T 324 TYR cc_start: 0.9123 (m-80) cc_final: 0.8560 (m-80) REVERT: T 483 MET cc_start: 0.7546 (tmm) cc_final: 0.7287 (tmm) REVERT: U 304 TYR cc_start: 0.9036 (m-80) cc_final: 0.7686 (m-80) REVERT: U 337 MET cc_start: 0.8334 (ttp) cc_final: 0.7982 (ttt) REVERT: V 79 PRO cc_start: 0.7650 (Cg_endo) cc_final: 0.7249 (Cg_exo) REVERT: V 282 MET cc_start: 0.8351 (mmm) cc_final: 0.8116 (mmm) REVERT: V 287 MET cc_start: 0.7647 (mtp) cc_final: 0.7337 (mtp) REVERT: V 307 CYS cc_start: 0.8588 (t) cc_final: 0.8247 (t) REVERT: X 153 GLN cc_start: 0.7372 (mm-40) cc_final: 0.7107 (mm-40) REVERT: X 529 LYS cc_start: 0.8315 (mtpt) cc_final: 0.8072 (tmtt) REVERT: Y 195 GLU cc_start: 0.6498 (tm-30) cc_final: 0.5805 (tm-30) REVERT: Y 260 ARG cc_start: 0.8559 (mmt-90) cc_final: 0.8068 (mmt90) REVERT: Y 409 ASP cc_start: 0.8622 (t0) cc_final: 0.7940 (t70) REVERT: Y 411 LYS cc_start: 0.7995 (ttmt) cc_final: 0.7777 (tppt) REVERT: Y 546 GLU cc_start: 0.7056 (mm-30) cc_final: 0.6815 (pp20) REVERT: Z 404 GLN cc_start: 0.8324 (mt0) cc_final: 0.8115 (mt0) REVERT: Z 491 ASP cc_start: 0.6770 (m-30) cc_final: 0.6434 (m-30) REVERT: Z 493 LYS cc_start: 0.8555 (mmtt) cc_final: 0.8066 (tttm) REVERT: Z 502 MET cc_start: 0.6357 (mtp) cc_final: 0.5987 (mtp) outliers start: 25 outliers final: 5 residues processed: 1152 average time/residue: 0.5426 time to fit residues: 1023.9089 Evaluate side-chains 710 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 702 time to evaluate : 4.436 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 2 residue 78 VAL Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain M residue 227 ILE Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 489 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 589 optimal weight: 2.9990 chunk 529 optimal weight: 10.0000 chunk 293 optimal weight: 1.9990 chunk 180 optimal weight: 10.0000 chunk 356 optimal weight: 1.9990 chunk 282 optimal weight: 1.9990 chunk 547 optimal weight: 3.9990 chunk 211 optimal weight: 0.9990 chunk 332 optimal weight: 10.0000 chunk 407 optimal weight: 3.9990 chunk 633 optimal weight: 3.9990 overall best weight: 1.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 44 ASN 0 48 ASN 1 285 GLN 1 298 GLN 1 313 GLN 1 316 ASN 1 365 GLN ** 1 482 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 582 GLN 1 587 ASN 1 590 HIS 1 606 ASN 2 68 ASN 2 122 ASN 2 243 GLN 2 289 HIS 2 409 GLN 3 229 ASN 4 95 GLN 4 135 ASN 4 240 GLN 5 9 GLN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 60 GLN ** 7 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 123 HIS ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 87 ASN A 98 GLN G 98 GLN J 87 ASN M 120 GLN M 163 ASN P 223 ASN ** Q 43 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 38 ASN R 66 HIS R 85 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 96 ASN S 174 GLN S 186 ASN S 188 GLN ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 250 HIS S 257 ASN S 262 ASN S 293 ASN T 64 GLN T 139 HIS T 152 ASN T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 271 GLN T 386 GLN T 549 HIS U 134 ASN U 242 GLN U 248 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 152 ASN V 196 GLN ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 241 HIS V 244 ASN V 278 GLN V 497 GLN V 527 GLN X 199 ASN X 278 GLN X 322 GLN X 337 GLN X 408 GLN X 414 GLN X 471 GLN Y 68 HIS Y 174 GLN ** Y 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 221 ASN Z 42 GLN Z 68 HIS Z 144 HIS Z 153 GLN Z 199 ASN Z 241 ASN Z 250 GLN Z 278 GLN Z 286 ASN Z 322 GLN Z 337 GLN Z 404 GLN Z 471 GLN Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8079 moved from start: 0.1621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 54686 Z= 0.257 Angle : 0.614 8.536 74161 Z= 0.318 Chirality : 0.043 0.239 8689 Planarity : 0.005 0.064 9510 Dihedral : 6.373 85.160 7682 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 11.18 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.26 % Favored : 95.57 % Rotamer: Outliers : 2.31 % Allowed : 13.35 % Favored : 84.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.34 % Twisted General : 0.09 % 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: -2.60 (0.09), residues: 7038 helix: -1.49 (0.07), residues: 3816 sheet: -1.81 (0.20), residues: 586 loop : -1.81 (0.11), residues: 2636 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Z 141 HIS 0.004 0.001 HIS V 241 PHE 0.030 0.002 PHE U 508 TYR 0.026 0.002 TYR 4 211 ARG 0.008 0.000 ARG P 167 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 902 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 772 time to evaluate : 4.666 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: symmetry clash REVERT: 1 261 LEU cc_start: 0.8863 (OUTLIER) cc_final: 0.8353 (mp) REVERT: 1 423 ASN cc_start: 0.7978 (p0) cc_final: 0.7717 (p0) REVERT: 1 441 PHE cc_start: 0.7989 (OUTLIER) cc_final: 0.7547 (t80) REVERT: 1 456 LYS cc_start: 0.8771 (tmtt) cc_final: 0.8535 (ttmm) REVERT: 2 110 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8955 (mp) REVERT: 3 105 PHE cc_start: 0.7828 (t80) cc_final: 0.7627 (t80) REVERT: 4 95 GLN cc_start: 0.7782 (OUTLIER) cc_final: 0.7505 (mp10) REVERT: 4 276 GLN cc_start: 0.8231 (mt0) cc_final: 0.8012 (mt0) REVERT: 5 95 MET cc_start: 0.9115 (mmm) cc_final: 0.8748 (mmt) REVERT: 5 104 ASP cc_start: 0.7339 (t0) cc_final: 0.6482 (t0) REVERT: 5 112 ARG cc_start: 0.7976 (ptt180) cc_final: 0.7357 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7279 (t80) cc_final: 0.6761 (m-10) REVERT: 7 117 ASP cc_start: 0.8211 (p0) cc_final: 0.7931 (p0) REVERT: 8 69 LYS cc_start: 0.8846 (mttt) cc_final: 0.7444 (tmtt) REVERT: 9 35 GLN cc_start: 0.6518 (mm110) cc_final: 0.6159 (mt0) REVERT: A 111 GLU cc_start: 0.7490 (tp30) cc_final: 0.7263 (mm-30) REVERT: B 122 PHE cc_start: 0.8036 (m-10) cc_final: 0.7471 (m-80) REVERT: C 61 MET cc_start: 0.6973 (mmm) cc_final: 0.6495 (mmm) REVERT: C 68 THR cc_start: 0.8388 (p) cc_final: 0.7683 (m) REVERT: F 116 PHE cc_start: 0.7466 (m-10) cc_final: 0.7170 (m-80) REVERT: G 66 CYS cc_start: 0.7939 (m) cc_final: 0.7421 (t) REVERT: I 95 ILE cc_start: 0.7141 (mm) cc_final: 0.6670 (mm) REVERT: J 81 MET cc_start: 0.8123 (ttp) cc_final: 0.7856 (ttp) REVERT: J 95 ILE cc_start: 0.7550 (mm) cc_final: 0.7302 (mp) REVERT: J 98 GLN cc_start: 0.8164 (tt0) cc_final: 0.7925 (tt0) REVERT: M 227 ILE cc_start: 0.8640 (mp) cc_final: 0.8387 (tp) REVERT: M 311 ASN cc_start: 0.8915 (t0) cc_final: 0.8182 (t0) REVERT: M 324 LYS cc_start: 0.7655 (ttpt) cc_final: 0.7224 (mttp) REVERT: P 66 GLN cc_start: 0.8496 (mt0) cc_final: 0.8227 (mp10) REVERT: P 202 PHE cc_start: 0.7377 (m-10) cc_final: 0.7153 (m-10) REVERT: Q 43 GLN cc_start: 0.6903 (tt0) cc_final: 0.6446 (tt0) REVERT: Q 71 LYS cc_start: 0.7146 (mttp) cc_final: 0.6376 (pttm) REVERT: R 176 PHE cc_start: 0.7100 (OUTLIER) cc_final: 0.6804 (m-80) REVERT: R 182 ARG cc_start: 0.7866 (ttt180) cc_final: 0.7436 (mpt180) REVERT: S 41 GLN cc_start: 0.7146 (mm-40) cc_final: 0.6136 (pp30) REVERT: S 68 MET cc_start: 0.7529 (ttt) cc_final: 0.7327 (ttt) REVERT: S 69 LYS cc_start: 0.7945 (ptpt) cc_final: 0.7728 (tttm) REVERT: S 152 ARG cc_start: 0.7640 (mtp85) cc_final: 0.7230 (mtp85) REVERT: S 188 GLN cc_start: 0.7094 (mt0) cc_final: 0.6888 (mm-40) REVERT: S 204 LYS cc_start: 0.8376 (OUTLIER) cc_final: 0.8005 (pttt) REVERT: S 275 GLU cc_start: 0.7670 (tp30) cc_final: 0.6926 (tp30) REVERT: T 324 TYR cc_start: 0.9117 (m-80) cc_final: 0.8735 (m-80) REVERT: T 483 MET cc_start: 0.7678 (tmm) cc_final: 0.7425 (tmm) REVERT: U 215 ILE cc_start: 0.9298 (mm) cc_final: 0.9066 (mm) REVERT: U 304 TYR cc_start: 0.8926 (m-80) cc_final: 0.7664 (m-80) REVERT: U 331 SER cc_start: 0.9007 (m) cc_final: 0.8601 (p) REVERT: U 337 MET cc_start: 0.8329 (ttp) cc_final: 0.7943 (ttt) REVERT: U 482 GLU cc_start: 0.7224 (mt-10) cc_final: 0.6919 (mt-10) REVERT: V 496 ARG cc_start: 0.8468 (mtt90) cc_final: 0.8122 (mtt90) REVERT: X 195 GLU cc_start: 0.7209 (tp30) cc_final: 0.6306 (tp30) REVERT: X 502 MET cc_start: 0.7400 (mtm) cc_final: 0.7168 (mtm) REVERT: Y 194 MET cc_start: 0.8331 (tpp) cc_final: 0.8015 (mmm) REVERT: Y 195 GLU cc_start: 0.6553 (tm-30) cc_final: 0.5528 (tm-30) REVERT: Y 260 ARG cc_start: 0.8540 (mmt-90) cc_final: 0.8276 (mmt180) REVERT: Y 409 ASP cc_start: 0.8675 (t0) cc_final: 0.8082 (t70) REVERT: Y 502 MET cc_start: 0.7268 (mpp) cc_final: 0.6653 (ptm) REVERT: Y 546 GLU cc_start: 0.7096 (mm-30) cc_final: 0.6806 (pp20) REVERT: Z 80 MET cc_start: 0.8045 (mmm) cc_final: 0.7640 (mmm) REVERT: Z 94 ASP cc_start: 0.8381 (m-30) cc_final: 0.8171 (m-30) REVERT: Z 370 GLU cc_start: 0.6462 (mm-30) cc_final: 0.6152 (mt-10) REVERT: Z 493 LYS cc_start: 0.8582 (mmtt) cc_final: 0.8059 (tttm) REVERT: Z 502 MET cc_start: 0.6490 (mtp) cc_final: 0.6211 (mtp) outliers start: 130 outliers final: 77 residues processed: 870 average time/residue: 0.5009 time to fit residues: 743.5742 Evaluate side-chains 747 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 664 time to evaluate : 4.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 68 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 2 residue 110 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 415 VAL Chi-restraints excluded: chain 3 residue 103 VAL Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 4 residue 95 GLN Chi-restraints excluded: chain 4 residue 150 ASN Chi-restraints excluded: chain 4 residue 172 VAL Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 34 ILE Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 117 SER Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain P residue 204 ASP Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 176 PHE Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain S residue 211 LEU Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 272 LEU Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 391 SER Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain U residue 554 LEU Chi-restraints excluded: chain V residue 213 VAL Chi-restraints excluded: chain V residue 447 LYS Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 226 GLU Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 416 ILE Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 129 VAL Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 286 ASN Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 382 SER Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 439 ILE Chi-restraints excluded: chain Z residue 558 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 352 optimal weight: 0.0010 chunk 196 optimal weight: 0.9990 chunk 527 optimal weight: 0.4980 chunk 431 optimal weight: 8.9990 chunk 174 optimal weight: 6.9990 chunk 635 optimal weight: 6.9990 chunk 685 optimal weight: 9.9990 chunk 565 optimal weight: 0.8980 chunk 629 optimal weight: 1.9990 chunk 216 optimal weight: 3.9990 chunk 509 optimal weight: 4.9990 overall best weight: 0.8790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 60 GLN 1 313 GLN ** 1 482 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 95 GLN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 86 HIS 7 98 ASN ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 98 GLN F 98 GLN G 94 ASN P 52 GLN Q 43 GLN R 73 ASN R 85 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 405 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 549 HIS V 149 GLN ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 414 GLN ** Y 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 68 HIS ** Z 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 moved from start: 0.1939 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 54686 Z= 0.171 Angle : 0.568 13.642 74161 Z= 0.287 Chirality : 0.042 0.249 8689 Planarity : 0.004 0.054 9510 Dihedral : 6.012 87.091 7676 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 10.97 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.11 % Favored : 95.74 % Rotamer: Outliers : 2.47 % Allowed : 15.57 % Favored : 81.96 % 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: -1.76 (0.10), residues: 7038 helix: -0.75 (0.08), residues: 3813 sheet: -1.60 (0.21), residues: 593 loop : -1.50 (0.12), residues: 2632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 9 73 HIS 0.004 0.001 HIS R 66 PHE 0.021 0.001 PHE D 107 TYR 0.027 0.001 TYR P 75 ARG 0.005 0.000 ARG T 199 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 876 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 737 time to evaluate : 4.546 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: 1 261 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8274 (mp) REVERT: 1 423 ASN cc_start: 0.7947 (p0) cc_final: 0.7681 (p0) REVERT: 1 441 PHE cc_start: 0.7867 (OUTLIER) cc_final: 0.7467 (t80) REVERT: 1 539 ASP cc_start: 0.8310 (p0) cc_final: 0.8093 (p0) REVERT: 4 29 TYR cc_start: 0.8585 (t80) cc_final: 0.8307 (t80) REVERT: 5 63 ASP cc_start: 0.7560 (p0) cc_final: 0.7347 (p0) REVERT: 5 95 MET cc_start: 0.9076 (mmm) cc_final: 0.8787 (mmt) REVERT: 5 104 ASP cc_start: 0.7382 (t0) cc_final: 0.6548 (t0) REVERT: 5 112 ARG cc_start: 0.7931 (ptt180) cc_final: 0.7312 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7309 (t80) cc_final: 0.6837 (m-10) REVERT: 8 69 LYS cc_start: 0.8867 (mttt) cc_final: 0.7503 (tmtt) REVERT: 9 17 ASP cc_start: 0.6787 (p0) cc_final: 0.6383 (p0) REVERT: 9 35 GLN cc_start: 0.6595 (mm110) cc_final: 0.6303 (mt0) REVERT: A 111 GLU cc_start: 0.7355 (tp30) cc_final: 0.7114 (mm-30) REVERT: B 122 PHE cc_start: 0.7959 (m-10) cc_final: 0.7516 (m-80) REVERT: C 61 MET cc_start: 0.6903 (mmm) cc_final: 0.6453 (mmm) REVERT: C 68 THR cc_start: 0.8409 (p) cc_final: 0.7695 (m) REVERT: C 95 ILE cc_start: 0.8088 (tp) cc_final: 0.7724 (tp) REVERT: D 78 LEU cc_start: 0.8430 (mt) cc_final: 0.7945 (tp) REVERT: F 116 PHE cc_start: 0.7452 (m-10) cc_final: 0.7139 (m-80) REVERT: J 81 MET cc_start: 0.7980 (ttp) cc_final: 0.7678 (ttt) REVERT: J 122 PHE cc_start: 0.6514 (m-80) cc_final: 0.6291 (m-80) REVERT: M 311 ASN cc_start: 0.8832 (t0) cc_final: 0.8125 (t0) REVERT: M 324 LYS cc_start: 0.7628 (ttpt) cc_final: 0.7194 (mttp) REVERT: R 143 ASP cc_start: 0.7232 (p0) cc_final: 0.6881 (p0) REVERT: R 182 ARG cc_start: 0.7854 (ttt180) cc_final: 0.7409 (mpt180) REVERT: S 41 GLN cc_start: 0.7203 (mm-40) cc_final: 0.6267 (pp30) REVERT: S 152 ARG cc_start: 0.7651 (mtp85) cc_final: 0.7250 (mtp85) REVERT: S 274 MET cc_start: 0.8020 (mmp) cc_final: 0.7815 (mmp) REVERT: S 275 GLU cc_start: 0.7453 (tp30) cc_final: 0.7091 (tm-30) REVERT: S 291 ASP cc_start: 0.8263 (t70) cc_final: 0.7975 (t0) REVERT: T 139 HIS cc_start: 0.7972 (m-70) cc_final: 0.7115 (m170) REVERT: T 324 TYR cc_start: 0.9105 (m-80) cc_final: 0.8795 (m-80) REVERT: T 325 ASP cc_start: 0.8273 (OUTLIER) cc_final: 0.7849 (m-30) REVERT: T 483 MET cc_start: 0.7643 (tmm) cc_final: 0.7427 (tmm) REVERT: T 515 GLN cc_start: 0.7771 (mm-40) cc_final: 0.7506 (mt0) REVERT: U 215 ILE cc_start: 0.9223 (mm) cc_final: 0.8905 (mm) REVERT: U 304 TYR cc_start: 0.8927 (m-80) cc_final: 0.7659 (m-80) REVERT: U 331 SER cc_start: 0.8936 (m) cc_final: 0.8607 (p) REVERT: U 337 MET cc_start: 0.8243 (ttp) cc_final: 0.7875 (ttt) REVERT: U 482 GLU cc_start: 0.7201 (mt-10) cc_final: 0.6859 (mt-10) REVERT: V 49 ARG cc_start: 0.6385 (tpp80) cc_final: 0.6148 (tpp80) REVERT: X 195 GLU cc_start: 0.7197 (tp30) cc_final: 0.6476 (tp30) REVERT: X 386 MET cc_start: 0.8613 (mmm) cc_final: 0.8394 (mmm) REVERT: Y 194 MET cc_start: 0.8373 (tpp) cc_final: 0.8052 (mmm) REVERT: Y 260 ARG cc_start: 0.8557 (mmt-90) cc_final: 0.8172 (mmt180) REVERT: Y 386 MET cc_start: 0.7855 (mmm) cc_final: 0.7617 (tpt) REVERT: Y 409 ASP cc_start: 0.8632 (t0) cc_final: 0.7938 (t70) REVERT: Y 502 MET cc_start: 0.7171 (mpp) cc_final: 0.6590 (ptt) REVERT: Y 546 GLU cc_start: 0.7076 (mm-30) cc_final: 0.6814 (pp20) REVERT: Z 80 MET cc_start: 0.7916 (mmm) cc_final: 0.7586 (mmm) REVERT: Z 94 ASP cc_start: 0.8353 (m-30) cc_final: 0.8104 (m-30) REVERT: Z 502 MET cc_start: 0.6520 (mtp) cc_final: 0.6229 (mtp) outliers start: 139 outliers final: 82 residues processed: 836 average time/residue: 0.4939 time to fit residues: 705.2943 Evaluate side-chains 731 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 646 time to evaluate : 4.464 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 60 GLN Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 313 GLN Chi-restraints excluded: chain 1 residue 383 ILE Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 524 THR Chi-restraints excluded: chain 2 residue 120 LEU Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 415 VAL Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 4 residue 142 LEU Chi-restraints excluded: chain 4 residue 150 ASN Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 34 ILE Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain M residue 191 THR Chi-restraints excluded: chain P residue 204 ASP Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 122 TYR Chi-restraints excluded: chain T residue 272 LEU Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 298 LEU Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain U residue 518 VAL Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 399 ILE Chi-restraints excluded: chain V residue 447 LYS Chi-restraints excluded: chain V residue 510 ASP Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 129 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 383 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 627 optimal weight: 0.0070 chunk 477 optimal weight: 7.9990 chunk 329 optimal weight: 0.8980 chunk 70 optimal weight: 8.9990 chunk 303 optimal weight: 4.9990 chunk 426 optimal weight: 7.9990 chunk 637 optimal weight: 8.9990 chunk 674 optimal weight: 0.0070 chunk 332 optimal weight: 8.9990 chunk 603 optimal weight: 6.9990 chunk 181 optimal weight: 5.9990 overall best weight: 2.3820 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 81 ASN 1 313 GLN ** 1 482 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 3 189 HIS 4 68 HIS 4 95 GLN 5 107 ASN ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS J 98 GLN P 52 GLN P 59 GLN P 66 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 188 GLN ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 152 ASN T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 271 GLN T 358 HIS T 405 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 322 GLN Y 398 ASN Z 68 HIS Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.2172 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 54686 Z= 0.283 Angle : 0.602 11.156 74161 Z= 0.306 Chirality : 0.043 0.221 8689 Planarity : 0.004 0.052 9510 Dihedral : 6.009 88.387 7676 Min Nonbonded Distance : 1.903 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.77 % Favored : 95.07 % Rotamer: Outliers : 3.41 % Allowed : 16.68 % Favored : 79.91 % 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: -1.38 (0.10), residues: 7038 helix: -0.42 (0.08), residues: 3837 sheet: -1.50 (0.21), residues: 626 loop : -1.33 (0.12), residues: 2575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP M 117 HIS 0.005 0.001 HIS 7 123 PHE 0.031 0.002 PHE B 116 TYR 0.028 0.002 TYR H 102 ARG 0.005 0.000 ARG T 199 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 869 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 677 time to evaluate : 4.491 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 60 GLN cc_start: 0.7789 (mm110) cc_final: 0.7350 (mt0) REVERT: 0 77 SER cc_start: 0.8248 (t) cc_final: 0.7767 (p) REVERT: 1 261 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8366 (mp) REVERT: 1 441 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7539 (t80) REVERT: 2 108 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7515 (tm-30) REVERT: 2 110 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8985 (mp) REVERT: 4 129 TYR cc_start: 0.8146 (m-80) cc_final: 0.7611 (m-80) REVERT: 5 58 LEU cc_start: 0.9255 (tp) cc_final: 0.8978 (tp) REVERT: 5 63 ASP cc_start: 0.7681 (p0) cc_final: 0.7432 (p0) REVERT: 5 95 MET cc_start: 0.9108 (mmm) cc_final: 0.8871 (mmt) REVERT: 5 104 ASP cc_start: 0.7435 (t0) cc_final: 0.6510 (t0) REVERT: 5 112 ARG cc_start: 0.7957 (ptt180) cc_final: 0.7351 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7389 (t80) cc_final: 0.6805 (m-10) REVERT: 7 117 ASP cc_start: 0.8053 (p0) cc_final: 0.7633 (t0) REVERT: 8 69 LYS cc_start: 0.8890 (mttt) cc_final: 0.7515 (tmtt) REVERT: 9 35 GLN cc_start: 0.6553 (mm110) cc_final: 0.6231 (mt0) REVERT: B 122 PHE cc_start: 0.7939 (m-10) cc_final: 0.7600 (m-80) REVERT: C 68 THR cc_start: 0.8507 (p) cc_final: 0.7877 (m) REVERT: C 107 PHE cc_start: 0.5423 (t80) cc_final: 0.4871 (t80) REVERT: D 78 LEU cc_start: 0.8484 (mt) cc_final: 0.8017 (tp) REVERT: F 116 PHE cc_start: 0.7429 (m-10) cc_final: 0.7207 (m-10) REVERT: G 102 TYR cc_start: 0.5486 (m-80) cc_final: 0.5254 (m-80) REVERT: J 81 MET cc_start: 0.8128 (ttp) cc_final: 0.7888 (ttp) REVERT: J 98 GLN cc_start: 0.8199 (OUTLIER) cc_final: 0.7700 (tt0) REVERT: J 122 PHE cc_start: 0.6579 (m-80) cc_final: 0.6333 (m-80) REVERT: M 110 LEU cc_start: 0.9422 (OUTLIER) cc_final: 0.9166 (tt) REVERT: M 311 ASN cc_start: 0.8943 (t0) cc_final: 0.8205 (t0) REVERT: M 324 LYS cc_start: 0.7649 (ttpt) cc_final: 0.7202 (mttp) REVERT: Q 42 ARG cc_start: 0.7046 (ptp90) cc_final: 0.6635 (ttp80) REVERT: R 143 ASP cc_start: 0.7380 (p0) cc_final: 0.6987 (p0) REVERT: R 182 ARG cc_start: 0.7862 (ttt180) cc_final: 0.7405 (mpt180) REVERT: S 41 GLN cc_start: 0.7335 (mm-40) cc_final: 0.6428 (pp30) REVERT: S 152 ARG cc_start: 0.7619 (mtp85) cc_final: 0.7203 (mtp85) REVERT: S 204 LYS cc_start: 0.8429 (OUTLIER) cc_final: 0.8007 (pttt) REVERT: S 275 GLU cc_start: 0.7499 (tp30) cc_final: 0.7204 (tm-30) REVERT: T 139 HIS cc_start: 0.7996 (m-70) cc_final: 0.7098 (m170) REVERT: T 324 TYR cc_start: 0.9088 (m-80) cc_final: 0.8691 (m-80) REVERT: T 325 ASP cc_start: 0.8515 (OUTLIER) cc_final: 0.7954 (m-30) REVERT: T 483 MET cc_start: 0.7741 (tmm) cc_final: 0.7529 (tmm) REVERT: U 215 ILE cc_start: 0.9287 (mm) cc_final: 0.9074 (mm) REVERT: U 304 TYR cc_start: 0.8968 (m-80) cc_final: 0.7679 (m-80) REVERT: U 331 SER cc_start: 0.9007 (m) cc_final: 0.8657 (p) REVERT: U 337 MET cc_start: 0.8265 (ttp) cc_final: 0.7897 (ttt) REVERT: V 282 MET cc_start: 0.8367 (mmm) cc_final: 0.8154 (mmt) REVERT: V 439 MET cc_start: 0.8061 (tpp) cc_final: 0.7704 (tpp) REVERT: Y 194 MET cc_start: 0.8501 (tpp) cc_final: 0.8132 (mmm) REVERT: Y 195 GLU cc_start: 0.6646 (tp30) cc_final: 0.5798 (tp30) REVERT: Y 199 ASN cc_start: 0.7595 (m-40) cc_final: 0.7336 (m110) REVERT: Y 260 ARG cc_start: 0.8573 (mmt-90) cc_final: 0.8363 (mmt180) REVERT: Y 386 MET cc_start: 0.8017 (mmm) cc_final: 0.7447 (mmt) REVERT: Y 409 ASP cc_start: 0.8712 (t0) cc_final: 0.8062 (t70) REVERT: Y 502 MET cc_start: 0.7176 (mpp) cc_final: 0.6652 (ptt) REVERT: Y 546 GLU cc_start: 0.7180 (mm-30) cc_final: 0.6845 (pp20) REVERT: Z 80 MET cc_start: 0.7972 (mmm) cc_final: 0.7583 (mmm) REVERT: Z 94 ASP cc_start: 0.8396 (m-30) cc_final: 0.8124 (m-30) REVERT: Z 502 MET cc_start: 0.6546 (mtp) cc_final: 0.6308 (mtp) outliers start: 192 outliers final: 137 residues processed: 822 average time/residue: 0.4949 time to fit residues: 696.9469 Evaluate side-chains 776 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 144 poor density : 632 time to evaluate : 4.462 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 76 GLU Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 383 ILE Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 424 VAL Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 524 THR Chi-restraints excluded: chain 1 residue 532 ILE Chi-restraints excluded: chain 1 residue 595 LEU Chi-restraints excluded: chain 2 residue 8 VAL Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 110 LEU Chi-restraints excluded: chain 2 residue 120 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 157 LEU Chi-restraints excluded: chain 2 residue 179 LEU Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 415 VAL Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 95 GLN Chi-restraints excluded: chain 4 residue 150 ASN Chi-restraints excluded: chain 4 residue 172 VAL Chi-restraints excluded: chain 4 residue 229 ILE Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 34 ILE Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 7 residue 184 ASN Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 54 THR Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain A residue 110 THR Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 117 SER Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 98 GLN Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 123 LEU Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 191 THR Chi-restraints excluded: chain M residue 226 THR Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 293 VAL Chi-restraints excluded: chain P residue 66 GLN Chi-restraints excluded: chain P residue 117 ILE Chi-restraints excluded: chain P residue 204 ASP Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 83 ASP Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain T residue 272 LEU Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 298 LEU Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 362 LEU Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain U residue 518 VAL Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 137 VAL Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 213 VAL Chi-restraints excluded: chain V residue 245 CYS Chi-restraints excluded: chain V residue 271 GLN Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 399 ILE Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 447 LYS Chi-restraints excluded: chain V residue 481 THR Chi-restraints excluded: chain V residue 510 ASP Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 328 THR Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 439 ILE Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 124 VAL Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Y residue 548 ASP Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 129 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 368 ILE Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Chi-restraints excluded: chain Z residue 439 ILE Chi-restraints excluded: chain Z residue 558 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 561 optimal weight: 10.0000 chunk 382 optimal weight: 1.9990 chunk 9 optimal weight: 2.9990 chunk 502 optimal weight: 3.9990 chunk 278 optimal weight: 4.9990 chunk 575 optimal weight: 0.8980 chunk 466 optimal weight: 0.9980 chunk 0 optimal weight: 5.9990 chunk 344 optimal weight: 0.9990 chunk 605 optimal weight: 0.9980 chunk 170 optimal weight: 7.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 423 ASN ** 1 482 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 152 ASN T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 435 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 GLN ** Z 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.2313 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 54686 Z= 0.186 Angle : 0.558 9.731 74161 Z= 0.281 Chirality : 0.042 0.264 8689 Planarity : 0.004 0.048 9510 Dihedral : 5.811 89.272 7676 Min Nonbonded Distance : 1.967 Molprobity Statistics. All-atom Clashscore : 11.04 Ramachandran Plot: Outliers : 0.14 % Allowed : 4.29 % Favored : 95.57 % Rotamer: Outliers : 3.07 % Allowed : 18.01 % Favored : 78.92 % 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: -1.02 (0.10), residues: 7038 helix: -0.12 (0.09), residues: 3826 sheet: -1.36 (0.21), residues: 611 loop : -1.15 (0.12), residues: 2601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 9 73 HIS 0.003 0.001 HIS 5 82 PHE 0.024 0.001 PHE D 107 TYR 0.029 0.001 TYR G 102 ARG 0.006 0.000 ARG T 199 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 866 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 693 time to evaluate : 4.519 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 60 GLN cc_start: 0.7888 (mm110) cc_final: 0.7581 (mt0) REVERT: 0 77 SER cc_start: 0.8225 (t) cc_final: 0.7753 (p) REVERT: 1 261 LEU cc_start: 0.8809 (OUTLIER) cc_final: 0.8306 (mp) REVERT: 1 441 PHE cc_start: 0.7865 (OUTLIER) cc_final: 0.7524 (t80) REVERT: 1 539 ASP cc_start: 0.8316 (p0) cc_final: 0.8113 (p0) REVERT: 2 108 GLU cc_start: 0.8143 (tm-30) cc_final: 0.7467 (tm-30) REVERT: 2 110 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.9010 (mp) REVERT: 5 58 LEU cc_start: 0.9192 (tp) cc_final: 0.8931 (tp) REVERT: 5 63 ASP cc_start: 0.7720 (p0) cc_final: 0.7483 (p0) REVERT: 5 95 MET cc_start: 0.9082 (mmm) cc_final: 0.8863 (mmt) REVERT: 5 104 ASP cc_start: 0.7321 (t0) cc_final: 0.6424 (t0) REVERT: 5 112 ARG cc_start: 0.7929 (ptt180) cc_final: 0.7327 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7423 (t80) cc_final: 0.6794 (m-10) REVERT: 8 69 LYS cc_start: 0.8879 (mttt) cc_final: 0.7505 (tmtt) REVERT: 9 17 ASP cc_start: 0.6329 (p0) cc_final: 0.6023 (p0) REVERT: 9 35 GLN cc_start: 0.6570 (mm110) cc_final: 0.6254 (mt0) REVERT: B 122 PHE cc_start: 0.7872 (m-10) cc_final: 0.7641 (m-80) REVERT: C 68 THR cc_start: 0.8534 (p) cc_final: 0.7937 (m) REVERT: C 107 PHE cc_start: 0.5261 (t80) cc_final: 0.4584 (t80) REVERT: D 78 LEU cc_start: 0.8423 (mt) cc_final: 0.7951 (tp) REVERT: F 116 PHE cc_start: 0.7387 (m-10) cc_final: 0.7073 (m-80) REVERT: J 81 MET cc_start: 0.8017 (ttp) cc_final: 0.7798 (ttp) REVERT: J 122 PHE cc_start: 0.6520 (m-80) cc_final: 0.6297 (m-80) REVERT: M 110 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.8798 (tt) REVERT: M 178 LEU cc_start: 0.8351 (tp) cc_final: 0.8014 (tp) REVERT: M 311 ASN cc_start: 0.8867 (t0) cc_final: 0.8153 (t0) REVERT: M 324 LYS cc_start: 0.7626 (ttpt) cc_final: 0.7172 (mttp) REVERT: P 186 MET cc_start: 0.7809 (mpp) cc_final: 0.7335 (mpp) REVERT: Q 42 ARG cc_start: 0.6936 (ptp90) cc_final: 0.6590 (ttp80) REVERT: Q 71 LYS cc_start: 0.7053 (mmtp) cc_final: 0.6794 (mmtp) REVERT: R 33 PHE cc_start: 0.7977 (t80) cc_final: 0.7706 (t80) REVERT: R 143 ASP cc_start: 0.7250 (OUTLIER) cc_final: 0.6788 (p0) REVERT: R 175 GLU cc_start: 0.7022 (pt0) cc_final: 0.6583 (pm20) REVERT: R 182 ARG cc_start: 0.7804 (ttt180) cc_final: 0.7292 (mpt180) REVERT: S 41 GLN cc_start: 0.7311 (mm-40) cc_final: 0.6436 (pp30) REVERT: S 152 ARG cc_start: 0.7613 (mtp85) cc_final: 0.7191 (mtp85) REVERT: S 204 LYS cc_start: 0.8434 (OUTLIER) cc_final: 0.8037 (pttt) REVERT: S 275 GLU cc_start: 0.7340 (tp30) cc_final: 0.7016 (tm-30) REVERT: S 291 ASP cc_start: 0.8245 (t70) cc_final: 0.7973 (t0) REVERT: T 139 HIS cc_start: 0.7995 (m-70) cc_final: 0.7105 (m170) REVERT: T 324 TYR cc_start: 0.9090 (m-80) cc_final: 0.8745 (m-80) REVERT: T 325 ASP cc_start: 0.8397 (OUTLIER) cc_final: 0.7868 (m-30) REVERT: U 215 ILE cc_start: 0.9271 (mm) cc_final: 0.8957 (mm) REVERT: U 304 TYR cc_start: 0.8935 (m-80) cc_final: 0.7654 (m-80) REVERT: U 331 SER cc_start: 0.8974 (m) cc_final: 0.8655 (p) REVERT: U 482 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6824 (mt-10) REVERT: V 439 MET cc_start: 0.7954 (tpp) cc_final: 0.7546 (tpp) REVERT: Y 194 MET cc_start: 0.8506 (tpp) cc_final: 0.8132 (mmm) REVERT: Y 195 GLU cc_start: 0.6752 (tp30) cc_final: 0.5895 (tp30) REVERT: Y 386 MET cc_start: 0.7954 (mmm) cc_final: 0.7647 (tpt) REVERT: Y 409 ASP cc_start: 0.8658 (t0) cc_final: 0.7959 (t70) REVERT: Y 414 GLN cc_start: 0.8184 (OUTLIER) cc_final: 0.7457 (mp-120) REVERT: Y 502 MET cc_start: 0.7143 (tpp) cc_final: 0.6645 (ptm) REVERT: Y 546 GLU cc_start: 0.7150 (mm-30) cc_final: 0.6861 (pp20) REVERT: Z 80 MET cc_start: 0.7887 (mmm) cc_final: 0.7518 (mmm) REVERT: Z 502 MET cc_start: 0.6540 (mtp) cc_final: 0.6272 (mtp) outliers start: 173 outliers final: 115 residues processed: 819 average time/residue: 0.4966 time to fit residues: 695.5852 Evaluate side-chains 768 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 645 time to evaluate : 4.448 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 293 ILE Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 423 ASN Chi-restraints excluded: chain 1 residue 424 VAL Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 524 THR Chi-restraints excluded: chain 1 residue 532 ILE Chi-restraints excluded: chain 2 residue 87 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 110 LEU Chi-restraints excluded: chain 2 residue 120 LEU Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 157 LEU Chi-restraints excluded: chain 2 residue 179 LEU Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 145 VAL Chi-restraints excluded: chain 4 residue 150 ASN Chi-restraints excluded: chain 4 residue 229 ILE Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 35 MET Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 5 residue 113 VAL Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 7 residue 184 ASN Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 14 THR Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain 9 residue 87 LEU Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ILE Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 117 SER Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 124 ILE Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 140 ASP Chi-restraints excluded: chain P residue 66 GLN Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain R residue 143 ASP Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain U residue 518 VAL Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 213 VAL Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 335 ARG Chi-restraints excluded: chain V residue 399 ILE Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 447 LYS Chi-restraints excluded: chain V residue 481 THR Chi-restraints excluded: chain V residue 510 ASP Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 432 THR Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 414 GLN Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 129 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Chi-restraints excluded: chain Z residue 558 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 226 optimal weight: 5.9990 chunk 607 optimal weight: 8.9990 chunk 133 optimal weight: 0.9990 chunk 396 optimal weight: 10.0000 chunk 166 optimal weight: 1.9990 chunk 675 optimal weight: 2.9990 chunk 560 optimal weight: 4.9990 chunk 312 optimal weight: 4.9990 chunk 56 optimal weight: 10.0000 chunk 223 optimal weight: 9.9990 chunk 354 optimal weight: 8.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 4 61 GLN 4 95 GLN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 98 GLN J 98 GLN ** M 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 52 GLN P 66 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 297 GLN T 60 GLN T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 441 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 68 HIS ** Y 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.2465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.113 54686 Z= 0.358 Angle : 0.630 9.831 74161 Z= 0.320 Chirality : 0.045 0.247 8689 Planarity : 0.004 0.053 9510 Dihedral : 6.018 89.896 7676 Min Nonbonded Distance : 1.876 Molprobity Statistics. All-atom Clashscore : 12.18 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.27 % Favored : 94.57 % Rotamer: Outliers : 3.61 % Allowed : 18.40 % Favored : 78.00 % 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: -1.03 (0.10), residues: 7038 helix: -0.14 (0.09), residues: 3831 sheet: -1.46 (0.21), residues: 632 loop : -1.12 (0.12), residues: 2575 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP 4 206 HIS 0.006 0.001 HIS 7 123 PHE 0.028 0.002 PHE D 107 TYR 0.032 0.002 TYR G 102 ARG 0.006 0.000 ARG T 199 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 868 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 665 time to evaluate : 4.544 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: 0 60 GLN cc_start: 0.7926 (mm110) cc_final: 0.7615 (mt0) REVERT: 0 77 SER cc_start: 0.8327 (t) cc_final: 0.7838 (p) REVERT: 1 441 PHE cc_start: 0.7919 (OUTLIER) cc_final: 0.7590 (t80) REVERT: 2 74 ASN cc_start: 0.8297 (t0) cc_final: 0.7624 (m-40) REVERT: 2 108 GLU cc_start: 0.8152 (tm-30) cc_final: 0.7338 (tm-30) REVERT: 3 106 TRP cc_start: 0.7646 (m-90) cc_final: 0.7319 (m-90) REVERT: 4 129 TYR cc_start: 0.8153 (m-80) cc_final: 0.7625 (m-80) REVERT: 5 63 ASP cc_start: 0.7882 (p0) cc_final: 0.7633 (p0) REVERT: 5 104 ASP cc_start: 0.7479 (t0) cc_final: 0.6506 (t0) REVERT: 5 112 ARG cc_start: 0.7965 (ptt180) cc_final: 0.7361 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7459 (t80) cc_final: 0.6802 (m-10) REVERT: 7 38 ASN cc_start: 0.6604 (OUTLIER) cc_final: 0.6302 (p0) REVERT: 8 69 LYS cc_start: 0.8915 (mttt) cc_final: 0.7548 (tmtt) REVERT: 9 35 GLN cc_start: 0.6510 (mm110) cc_final: 0.6248 (mt0) REVERT: B 122 PHE cc_start: 0.7867 (m-10) cc_final: 0.7590 (m-80) REVERT: C 107 PHE cc_start: 0.5487 (t80) cc_final: 0.4764 (t80) REVERT: D 78 LEU cc_start: 0.8437 (mt) cc_final: 0.7910 (tp) REVERT: F 116 PHE cc_start: 0.7347 (m-10) cc_final: 0.7105 (m-10) REVERT: J 122 PHE cc_start: 0.6591 (m-80) cc_final: 0.6308 (m-80) REVERT: M 110 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9093 (tt) REVERT: M 311 ASN cc_start: 0.9020 (t0) cc_final: 0.8295 (t0) REVERT: M 324 LYS cc_start: 0.7728 (ttpt) cc_final: 0.7204 (mptt) REVERT: P 186 MET cc_start: 0.7879 (mpp) cc_final: 0.7355 (mpp) REVERT: R 175 GLU cc_start: 0.6941 (pt0) cc_final: 0.6651 (pm20) REVERT: R 182 ARG cc_start: 0.7817 (ttt180) cc_final: 0.7335 (mpt180) REVERT: S 41 GLN cc_start: 0.7335 (mm-40) cc_final: 0.6478 (pp30) REVERT: S 152 ARG cc_start: 0.7633 (mtp85) cc_final: 0.7204 (mtp85) REVERT: S 204 LYS cc_start: 0.8457 (OUTLIER) cc_final: 0.8049 (pttt) REVERT: S 275 GLU cc_start: 0.7443 (tp30) cc_final: 0.7184 (tm-30) REVERT: T 139 HIS cc_start: 0.8109 (OUTLIER) cc_final: 0.7287 (m-70) REVERT: T 324 TYR cc_start: 0.9092 (m-80) cc_final: 0.8647 (m-80) REVERT: T 325 ASP cc_start: 0.8608 (OUTLIER) cc_final: 0.8041 (m-30) REVERT: U 304 TYR cc_start: 0.8995 (m-80) cc_final: 0.7626 (m-80) REVERT: U 331 SER cc_start: 0.9048 (m) cc_final: 0.8673 (p) REVERT: U 482 GLU cc_start: 0.7183 (mt-10) cc_final: 0.6949 (mt-10) REVERT: V 439 MET cc_start: 0.8152 (tpp) cc_final: 0.7790 (tpp) REVERT: Y 195 GLU cc_start: 0.6495 (tp30) cc_final: 0.6122 (tp30) REVERT: Y 409 ASP cc_start: 0.8757 (t0) cc_final: 0.8095 (t70) REVERT: Y 414 GLN cc_start: 0.8269 (OUTLIER) cc_final: 0.7186 (mp-120) REVERT: Y 502 MET cc_start: 0.7419 (tpp) cc_final: 0.6900 (ptm) REVERT: Y 546 GLU cc_start: 0.7195 (mm-30) cc_final: 0.6702 (pp20) REVERT: Z 80 MET cc_start: 0.8069 (mmm) cc_final: 0.7643 (mmm) REVERT: Z 496 LYS cc_start: 0.7389 (mmtm) cc_final: 0.6837 (ptpt) REVERT: Z 502 MET cc_start: 0.6474 (mtp) cc_final: 0.6204 (mtp) outliers start: 203 outliers final: 152 residues processed: 823 average time/residue: 0.4880 time to fit residues: 688.8266 Evaluate side-chains 782 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 623 time to evaluate : 4.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 68 VAL Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 76 GLU Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 293 ILE Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 424 VAL Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 497 LEU Chi-restraints excluded: chain 1 residue 524 THR Chi-restraints excluded: chain 1 residue 532 ILE Chi-restraints excluded: chain 1 residue 548 MET Chi-restraints excluded: chain 2 residue 8 VAL Chi-restraints excluded: chain 2 residue 87 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 157 LEU Chi-restraints excluded: chain 2 residue 179 LEU Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 239 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 95 GLN Chi-restraints excluded: chain 4 residue 142 LEU Chi-restraints excluded: chain 4 residue 145 VAL Chi-restraints excluded: chain 4 residue 150 ASN Chi-restraints excluded: chain 4 residue 229 ILE Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 35 MET Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 5 residue 113 VAL Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 38 ASN Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 54 THR Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain 9 residue 87 LEU Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain D residue 59 SER Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 80 VAL Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ILE Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 117 SER Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 124 ILE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 191 THR Chi-restraints excluded: chain M residue 293 VAL Chi-restraints excluded: chain P residue 66 GLN Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 204 ASP Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain S residue 211 LEU Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 139 HIS Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 398 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 362 LEU Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain U residue 518 VAL Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 110 CYS Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 213 VAL Chi-restraints excluded: chain V residue 245 CYS Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 396 THR Chi-restraints excluded: chain V residue 399 ILE Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 447 LYS Chi-restraints excluded: chain V residue 481 THR Chi-restraints excluded: chain V residue 499 VAL Chi-restraints excluded: chain V residue 510 ASP Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR 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 328 THR Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 432 THR Chi-restraints excluded: chain X residue 439 ILE Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 124 VAL Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 414 GLN Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 129 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 251 MET Chi-restraints excluded: chain Z residue 313 THR Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 361 THR Chi-restraints excluded: chain Z residue 368 ILE Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Chi-restraints excluded: chain Z residue 439 ILE Chi-restraints excluded: chain Z residue 558 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 651 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 chunk 384 optimal weight: 3.9990 chunk 493 optimal weight: 3.9990 chunk 382 optimal weight: 0.8980 chunk 568 optimal weight: 2.9990 chunk 377 optimal weight: 0.9980 chunk 672 optimal weight: 1.9990 chunk 421 optimal weight: 2.9990 chunk 410 optimal weight: 0.9980 chunk 310 optimal weight: 1.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 423 ASN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 98 GLN P 52 GLN ** P 66 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 152 ASN T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 529 ASN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 199 ASN Y 414 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8079 moved from start: 0.2547 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 54686 Z= 0.203 Angle : 0.569 12.396 74161 Z= 0.286 Chirality : 0.042 0.249 8689 Planarity : 0.004 0.054 9510 Dihedral : 5.795 88.375 7676 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.14 % Allowed : 4.31 % Favored : 95.55 % Rotamer: Outliers : 3.05 % Allowed : 19.50 % Favored : 77.45 % 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: -0.78 (0.10), residues: 7038 helix: 0.06 (0.09), residues: 3839 sheet: -1.34 (0.21), residues: 632 loop : -1.01 (0.13), residues: 2567 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 9 73 HIS 0.003 0.001 HIS 7 123 PHE 0.028 0.001 PHE D 107 TYR 0.041 0.001 TYR G 102 ARG 0.006 0.000 ARG T 199 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 859 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 687 time to evaluate : 4.581 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 60 GLN cc_start: 0.7874 (mm110) cc_final: 0.7578 (mt0) REVERT: 0 77 SER cc_start: 0.8308 (t) cc_final: 0.7825 (p) REVERT: 1 261 LEU cc_start: 0.8815 (OUTLIER) cc_final: 0.8316 (mp) REVERT: 1 441 PHE cc_start: 0.7874 (OUTLIER) cc_final: 0.7540 (t80) REVERT: 2 108 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7430 (tm-30) REVERT: 2 223 LYS cc_start: 0.7158 (OUTLIER) cc_final: 0.6927 (tppt) REVERT: 3 100 GLU cc_start: 0.6115 (mm-30) cc_final: 0.4523 (pt0) REVERT: 3 106 TRP cc_start: 0.7611 (m-90) cc_final: 0.7280 (m-90) REVERT: 4 129 TYR cc_start: 0.8069 (m-80) cc_final: 0.7540 (m-80) REVERT: 4 204 PHE cc_start: 0.8399 (OUTLIER) cc_final: 0.7452 (m-80) REVERT: 5 58 LEU cc_start: 0.9241 (tp) cc_final: 0.8989 (tp) REVERT: 5 63 ASP cc_start: 0.7891 (p0) cc_final: 0.7629 (p0) REVERT: 5 104 ASP cc_start: 0.7389 (t0) cc_final: 0.6453 (t0) REVERT: 5 112 ARG cc_start: 0.7943 (ptt180) cc_final: 0.7338 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7472 (t80) cc_final: 0.6807 (m-10) REVERT: 7 38 ASN cc_start: 0.6724 (OUTLIER) cc_final: 0.6482 (p0) REVERT: 8 69 LYS cc_start: 0.8883 (mttt) cc_final: 0.7530 (tmtt) REVERT: 9 30 LEU cc_start: 0.7279 (tt) cc_final: 0.6306 (mp) REVERT: B 122 PHE cc_start: 0.7896 (m-10) cc_final: 0.7668 (m-80) REVERT: C 68 THR cc_start: 0.8521 (p) cc_final: 0.8046 (m) REVERT: C 107 PHE cc_start: 0.5252 (t80) cc_final: 0.4595 (t80) REVERT: D 78 LEU cc_start: 0.8366 (mt) cc_final: 0.7848 (tp) REVERT: F 116 PHE cc_start: 0.7286 (m-10) cc_final: 0.6978 (m-80) REVERT: G 81 MET cc_start: 0.7306 (mmm) cc_final: 0.6656 (tpt) REVERT: J 122 PHE cc_start: 0.6553 (m-80) cc_final: 0.6302 (m-80) REVERT: M 110 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.8970 (tt) REVERT: M 311 ASN cc_start: 0.8868 (t0) cc_final: 0.8178 (t0) REVERT: M 324 LYS cc_start: 0.7642 (ttpt) cc_final: 0.7111 (mptt) REVERT: P 186 MET cc_start: 0.7911 (mpp) cc_final: 0.7393 (mpp) REVERT: Q 42 ARG cc_start: 0.6931 (ptp90) cc_final: 0.6542 (ptp90) REVERT: Q 48 ARG cc_start: 0.7376 (ptt90) cc_final: 0.6980 (ptt-90) REVERT: R 33 PHE cc_start: 0.7927 (t80) cc_final: 0.7678 (t80) REVERT: R 143 ASP cc_start: 0.7316 (p0) cc_final: 0.7100 (p0) REVERT: R 182 ARG cc_start: 0.7788 (ttt180) cc_final: 0.7274 (mpt180) REVERT: S 41 GLN cc_start: 0.7296 (mm-40) cc_final: 0.6444 (pp30) REVERT: S 152 ARG cc_start: 0.7631 (mtp85) cc_final: 0.7231 (mtp85) REVERT: S 204 LYS cc_start: 0.8417 (OUTLIER) cc_final: 0.7998 (pttt) REVERT: S 234 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.8008 (tm-30) REVERT: S 275 GLU cc_start: 0.7371 (tp30) cc_final: 0.6937 (tp30) REVERT: S 291 ASP cc_start: 0.8221 (t70) cc_final: 0.7935 (t0) REVERT: T 139 HIS cc_start: 0.8045 (m-70) cc_final: 0.7151 (m170) REVERT: T 324 TYR cc_start: 0.9093 (m-80) cc_final: 0.8732 (m-80) REVERT: T 325 ASP cc_start: 0.8425 (OUTLIER) cc_final: 0.7946 (m-30) REVERT: U 304 TYR cc_start: 0.8759 (m-80) cc_final: 0.7960 (m-80) REVERT: U 331 SER cc_start: 0.8912 (m) cc_final: 0.8602 (p) REVERT: U 482 GLU cc_start: 0.7210 (mt-10) cc_final: 0.6971 (mt-10) REVERT: V 439 MET cc_start: 0.8046 (tpp) cc_final: 0.7678 (tpp) REVERT: V 482 GLU cc_start: 0.8502 (tp30) cc_final: 0.8243 (tp30) REVERT: X 381 ASP cc_start: 0.7782 (p0) cc_final: 0.7547 (p0) REVERT: Y 409 ASP cc_start: 0.8689 (t0) cc_final: 0.8067 (t70) REVERT: Y 414 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.6986 (mp-120) REVERT: Y 502 MET cc_start: 0.7357 (tpp) cc_final: 0.6889 (ptm) REVERT: Y 546 GLU cc_start: 0.7165 (mm-30) cc_final: 0.6895 (pp20) REVERT: Z 80 MET cc_start: 0.7984 (mmm) cc_final: 0.7563 (mmm) REVERT: Z 82 ASP cc_start: 0.7861 (t0) cc_final: 0.7485 (t0) REVERT: Z 502 MET cc_start: 0.6408 (mtp) cc_final: 0.6177 (mtp) outliers start: 172 outliers final: 133 residues processed: 815 average time/residue: 0.5011 time to fit residues: 696.6140 Evaluate side-chains 778 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 143 poor density : 635 time to evaluate : 4.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 30 VAL Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 497 LEU Chi-restraints excluded: chain 1 residue 524 THR Chi-restraints excluded: chain 1 residue 548 MET Chi-restraints excluded: chain 2 residue 8 VAL Chi-restraints excluded: chain 2 residue 87 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 157 LEU Chi-restraints excluded: chain 2 residue 179 LEU Chi-restraints excluded: chain 2 residue 223 LYS Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 198 VAL Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 142 LEU Chi-restraints excluded: chain 4 residue 145 VAL Chi-restraints excluded: chain 4 residue 150 ASN Chi-restraints excluded: chain 4 residue 204 PHE Chi-restraints excluded: chain 4 residue 229 ILE Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 35 MET Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 5 residue 113 VAL Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 38 ASN Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 7 residue 184 ASN Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 14 THR Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 54 THR Chi-restraints excluded: chain 8 residue 67 SER Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain 9 residue 87 LEU Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ILE Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain G residue 117 SER Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 124 ILE Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 188 VAL Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain P residue 65 ASN Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 185 HIS Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain S residue 234 GLU Chi-restraints excluded: chain S residue 259 MET Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 390 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 110 CYS Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 164 THR Chi-restraints excluded: chain V residue 213 VAL Chi-restraints excluded: chain V residue 249 VAL Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 335 ARG Chi-restraints excluded: chain V residue 396 THR Chi-restraints excluded: chain V residue 399 ILE Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 447 LYS Chi-restraints excluded: chain V residue 481 THR Chi-restraints excluded: chain V residue 510 ASP Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 391 VAL Chi-restraints excluded: chain X residue 432 THR Chi-restraints excluded: chain X residue 489 VAL Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 414 GLN Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 129 VAL Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 361 THR Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Chi-restraints excluded: chain Z residue 558 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 416 optimal weight: 0.4980 chunk 268 optimal weight: 0.0980 chunk 401 optimal weight: 3.9990 chunk 202 optimal weight: 0.8980 chunk 132 optimal weight: 0.1980 chunk 130 optimal weight: 8.9990 chunk 427 optimal weight: 0.9980 chunk 458 optimal weight: 4.9990 chunk 332 optimal weight: 1.9990 chunk 62 optimal weight: 2.9990 chunk 528 optimal weight: 3.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 423 ASN 4 95 GLN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 123 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS P 66 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 152 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 441 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 149 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 GLN ** Z 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 153 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8038 moved from start: 0.2676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 54686 Z= 0.157 Angle : 0.561 12.058 74161 Z= 0.280 Chirality : 0.041 0.250 8689 Planarity : 0.004 0.052 9510 Dihedral : 5.543 84.821 7676 Min Nonbonded Distance : 2.001 Molprobity Statistics. All-atom Clashscore : 11.35 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.45 % Favored : 95.45 % Rotamer: Outliers : 2.50 % Allowed : 20.58 % Favored : 76.91 % 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: -0.55 (0.10), residues: 7038 helix: 0.27 (0.09), residues: 3823 sheet: -1.15 (0.21), residues: 617 loop : -0.96 (0.13), residues: 2598 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 9 73 HIS 0.004 0.001 HIS 5 82 PHE 0.031 0.001 PHE B 107 TYR 0.049 0.001 TYR G 102 ARG 0.008 0.000 ARG Y 437 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 849 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 708 time to evaluate : 4.619 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 60 GLN cc_start: 0.7910 (mm110) cc_final: 0.7589 (mt0) REVERT: 0 77 SER cc_start: 0.8359 (t) cc_final: 0.7835 (p) REVERT: 1 261 LEU cc_start: 0.8756 (OUTLIER) cc_final: 0.8271 (mp) REVERT: 1 441 PHE cc_start: 0.7794 (OUTLIER) cc_final: 0.7504 (t80) REVERT: 2 108 GLU cc_start: 0.8163 (tm-30) cc_final: 0.7433 (tm-30) REVERT: 3 100 GLU cc_start: 0.5981 (mm-30) cc_final: 0.4389 (pt0) REVERT: 3 106 TRP cc_start: 0.7542 (m-90) cc_final: 0.7242 (m-90) REVERT: 5 58 LEU cc_start: 0.9220 (tp) cc_final: 0.8908 (tp) REVERT: 5 95 MET cc_start: 0.9205 (mmt) cc_final: 0.8946 (mmt) REVERT: 5 104 ASP cc_start: 0.7270 (t0) cc_final: 0.6365 (t0) REVERT: 5 112 ARG cc_start: 0.7916 (ptt180) cc_final: 0.7318 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7476 (t80) cc_final: 0.6817 (m-10) REVERT: 7 38 ASN cc_start: 0.6710 (OUTLIER) cc_final: 0.6425 (p0) REVERT: 8 69 LYS cc_start: 0.8901 (mttt) cc_final: 0.7556 (tmtt) REVERT: 9 30 LEU cc_start: 0.7364 (tt) cc_final: 0.6283 (mp) REVERT: B 122 PHE cc_start: 0.7835 (m-10) cc_final: 0.7630 (m-80) REVERT: C 68 THR cc_start: 0.8452 (p) cc_final: 0.7958 (m) REVERT: C 105 LEU cc_start: 0.7236 (OUTLIER) cc_final: 0.6803 (tp) REVERT: C 107 PHE cc_start: 0.5204 (t80) cc_final: 0.4651 (t80) REVERT: D 78 LEU cc_start: 0.8320 (mt) cc_final: 0.7749 (tp) REVERT: D 107 PHE cc_start: 0.6660 (t80) cc_final: 0.6133 (t80) REVERT: F 71 LEU cc_start: 0.8265 (tt) cc_final: 0.7426 (mm) REVERT: F 116 PHE cc_start: 0.7314 (m-10) cc_final: 0.6903 (m-80) REVERT: G 81 MET cc_start: 0.7277 (mmm) cc_final: 0.6865 (tpt) REVERT: J 122 PHE cc_start: 0.6472 (m-80) cc_final: 0.6250 (m-80) REVERT: M 110 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.8954 (tt) REVERT: M 257 MET cc_start: 0.6878 (tmm) cc_final: 0.6556 (tmm) REVERT: M 281 LEU cc_start: 0.8561 (mm) cc_final: 0.8346 (tp) REVERT: M 311 ASN cc_start: 0.8854 (t0) cc_final: 0.8197 (t0) REVERT: M 324 LYS cc_start: 0.7617 (ttpt) cc_final: 0.7081 (mptt) REVERT: P 186 MET cc_start: 0.7871 (mpp) cc_final: 0.7339 (mpp) REVERT: Q 16 TYR cc_start: 0.7254 (t80) cc_final: 0.7014 (t80) REVERT: Q 42 ARG cc_start: 0.6849 (ptp90) cc_final: 0.6459 (ptp90) REVERT: Q 48 ARG cc_start: 0.7330 (ptt90) cc_final: 0.6947 (ptt-90) REVERT: R 33 PHE cc_start: 0.8059 (t80) cc_final: 0.7803 (t80) REVERT: R 143 ASP cc_start: 0.7204 (p0) cc_final: 0.6958 (p0) REVERT: R 177 GLU cc_start: 0.7128 (tp30) cc_final: 0.6858 (tm-30) REVERT: R 182 ARG cc_start: 0.7754 (ttt180) cc_final: 0.7195 (mpt180) REVERT: S 41 GLN cc_start: 0.7244 (mm-40) cc_final: 0.6414 (pp30) REVERT: S 55 LYS cc_start: 0.7296 (mtmt) cc_final: 0.7064 (mtmm) REVERT: S 152 ARG cc_start: 0.7599 (mtp85) cc_final: 0.7205 (mtp85) REVERT: S 204 LYS cc_start: 0.8458 (OUTLIER) cc_final: 0.7997 (pttt) REVERT: S 234 GLU cc_start: 0.8306 (OUTLIER) cc_final: 0.7976 (tm-30) REVERT: S 291 ASP cc_start: 0.8133 (t70) cc_final: 0.7883 (t0) REVERT: T 139 HIS cc_start: 0.8051 (OUTLIER) cc_final: 0.7190 (m-70) REVERT: T 324 TYR cc_start: 0.9078 (m-80) cc_final: 0.8779 (m-80) REVERT: T 325 ASP cc_start: 0.8313 (OUTLIER) cc_final: 0.7813 (m-30) REVERT: U 304 TYR cc_start: 0.8713 (m-80) cc_final: 0.7997 (m-80) REVERT: U 331 SER cc_start: 0.8975 (m) cc_final: 0.8639 (p) REVERT: U 482 GLU cc_start: 0.7205 (mt-10) cc_final: 0.6973 (mt-10) REVERT: V 49 ARG cc_start: 0.6412 (tpp80) cc_final: 0.6201 (tpp80) REVERT: V 439 MET cc_start: 0.7998 (tpp) cc_final: 0.7621 (tpp) REVERT: V 482 GLU cc_start: 0.8404 (tp30) cc_final: 0.8137 (tp30) REVERT: Y 409 ASP cc_start: 0.8618 (t0) cc_final: 0.7953 (t70) REVERT: Y 410 TYR cc_start: 0.7609 (t80) cc_final: 0.7002 (t80) REVERT: Y 502 MET cc_start: 0.7339 (tpp) cc_final: 0.6916 (ptm) REVERT: Y 546 GLU cc_start: 0.7113 (mm-30) cc_final: 0.6807 (pp20) REVERT: Z 80 MET cc_start: 0.7845 (mmm) cc_final: 0.7449 (mmm) REVERT: Z 82 ASP cc_start: 0.7786 (t0) cc_final: 0.7431 (t0) REVERT: Z 502 MET cc_start: 0.6365 (mtp) cc_final: 0.6160 (mtp) outliers start: 141 outliers final: 105 residues processed: 807 average time/residue: 0.5090 time to fit residues: 705.1765 Evaluate side-chains 765 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 651 time to evaluate : 4.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 162 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 341 GLU Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 532 ILE Chi-restraints excluded: chain 2 residue 8 VAL Chi-restraints excluded: chain 2 residue 87 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 157 LEU Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 95 GLN Chi-restraints excluded: chain 4 residue 142 LEU Chi-restraints excluded: chain 4 residue 145 VAL Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 35 MET Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 5 residue 113 VAL Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 38 ASN Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 14 THR Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ILE Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain R residue 76 THR Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain S residue 234 GLU Chi-restraints excluded: chain T residue 139 HIS Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 398 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 362 LEU Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 110 CYS Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 164 THR Chi-restraints excluded: chain V residue 213 VAL Chi-restraints excluded: chain V residue 249 VAL Chi-restraints excluded: chain V residue 396 THR Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 432 THR Chi-restraints excluded: chain X residue 489 VAL Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 414 GLN Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 361 THR Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 611 optimal weight: 4.9990 chunk 644 optimal weight: 0.7980 chunk 588 optimal weight: 7.9990 chunk 626 optimal weight: 2.9990 chunk 377 optimal weight: 6.9990 chunk 273 optimal weight: 0.8980 chunk 492 optimal weight: 1.9990 chunk 192 optimal weight: 30.0000 chunk 566 optimal weight: 0.9990 chunk 592 optimal weight: 0.9980 chunk 624 optimal weight: 0.8980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 95 GLN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 98 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 152 ASN T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 149 GLN ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 242 GLN Y 414 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 moved from start: 0.2781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 54686 Z= 0.175 Angle : 0.571 11.718 74161 Z= 0.284 Chirality : 0.042 0.253 8689 Planarity : 0.004 0.053 9510 Dihedral : 5.461 83.494 7676 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 11.60 Ramachandran Plot: Outliers : 0.11 % Allowed : 4.33 % Favored : 95.55 % Rotamer: Outliers : 2.59 % Allowed : 20.67 % Favored : 76.74 % 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: -0.45 (0.10), residues: 7038 helix: 0.34 (0.09), residues: 3829 sheet: -1.09 (0.21), residues: 609 loop : -0.90 (0.13), residues: 2600 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 9 73 HIS 0.003 0.001 HIS 5 82 PHE 0.038 0.001 PHE A 107 TYR 0.040 0.001 TYR G 102 ARG 0.008 0.000 ARG Y 437 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 825 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 679 time to evaluate : 5.652 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 60 GLN cc_start: 0.7865 (mm110) cc_final: 0.7547 (mt0) REVERT: 0 77 SER cc_start: 0.8399 (t) cc_final: 0.7855 (p) REVERT: 1 261 LEU cc_start: 0.8766 (OUTLIER) cc_final: 0.8271 (mp) REVERT: 1 441 PHE cc_start: 0.7787 (OUTLIER) cc_final: 0.7526 (t80) REVERT: 2 108 GLU cc_start: 0.8182 (tm-30) cc_final: 0.7425 (tm-30) REVERT: 3 100 GLU cc_start: 0.5962 (mm-30) cc_final: 0.4398 (pt0) REVERT: 3 106 TRP cc_start: 0.7532 (m-90) cc_final: 0.7262 (m-90) REVERT: 5 58 LEU cc_start: 0.9189 (tp) cc_final: 0.8897 (tp) REVERT: 5 95 MET cc_start: 0.9207 (mmt) cc_final: 0.8937 (mmt) REVERT: 5 104 ASP cc_start: 0.7291 (t0) cc_final: 0.6398 (t0) REVERT: 5 112 ARG cc_start: 0.7925 (ptt180) cc_final: 0.7352 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7434 (t80) cc_final: 0.6827 (m-10) REVERT: 7 38 ASN cc_start: 0.6703 (OUTLIER) cc_final: 0.6423 (p0) REVERT: 8 69 LYS cc_start: 0.8905 (mttt) cc_final: 0.7560 (tmtt) REVERT: 9 30 LEU cc_start: 0.7349 (tt) cc_final: 0.6278 (mp) REVERT: C 68 THR cc_start: 0.8463 (p) cc_final: 0.7986 (m) REVERT: C 105 LEU cc_start: 0.7237 (OUTLIER) cc_final: 0.6875 (tp) REVERT: D 78 LEU cc_start: 0.8327 (mt) cc_final: 0.7732 (tp) REVERT: D 107 PHE cc_start: 0.6567 (t80) cc_final: 0.6127 (t80) REVERT: E 109 LEU cc_start: 0.7094 (tp) cc_final: 0.6860 (tt) REVERT: F 71 LEU cc_start: 0.8273 (tt) cc_final: 0.7407 (mm) REVERT: G 81 MET cc_start: 0.7042 (mmm) cc_final: 0.6581 (tpt) REVERT: G 116 PHE cc_start: 0.6045 (m-10) cc_final: 0.5844 (m-10) REVERT: H 81 MET cc_start: 0.8059 (tpp) cc_final: 0.7775 (tpp) REVERT: J 122 PHE cc_start: 0.6464 (m-80) cc_final: 0.6227 (m-80) REVERT: M 98 ARG cc_start: 0.9122 (ptp90) cc_final: 0.8902 (ptp90) REVERT: M 110 LEU cc_start: 0.9501 (OUTLIER) cc_final: 0.8958 (tt) REVERT: M 257 MET cc_start: 0.6959 (tmm) cc_final: 0.6569 (tmm) REVERT: M 311 ASN cc_start: 0.8824 (t0) cc_final: 0.8212 (t0) REVERT: M 324 LYS cc_start: 0.7610 (ttpt) cc_final: 0.7079 (mptt) REVERT: P 65 ASN cc_start: 0.7859 (m110) cc_final: 0.7592 (t0) REVERT: P 186 MET cc_start: 0.7875 (mpp) cc_final: 0.7383 (mpp) REVERT: Q 48 ARG cc_start: 0.7310 (ptt90) cc_final: 0.6932 (ptt-90) REVERT: Q 66 GLU cc_start: 0.5750 (tp30) cc_final: 0.5410 (mp0) REVERT: Q 71 LYS cc_start: 0.7195 (mmtp) cc_final: 0.6962 (mptt) REVERT: R 33 PHE cc_start: 0.8073 (t80) cc_final: 0.7828 (t80) REVERT: R 143 ASP cc_start: 0.7251 (p0) cc_final: 0.7005 (p0) REVERT: R 177 GLU cc_start: 0.7095 (tp30) cc_final: 0.6846 (tm-30) REVERT: R 182 ARG cc_start: 0.7840 (ttt180) cc_final: 0.7258 (mpt180) REVERT: S 41 GLN cc_start: 0.7240 (mm-40) cc_final: 0.6401 (pp30) REVERT: S 55 LYS cc_start: 0.7187 (mtmt) cc_final: 0.6973 (mtmm) REVERT: S 60 MET cc_start: 0.7294 (ttm) cc_final: 0.7021 (ttm) REVERT: S 152 ARG cc_start: 0.7656 (mtp85) cc_final: 0.7331 (mtp85) REVERT: S 204 LYS cc_start: 0.8467 (OUTLIER) cc_final: 0.8012 (pttt) REVERT: S 234 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.7980 (tm-30) REVERT: S 291 ASP cc_start: 0.8158 (t70) cc_final: 0.7921 (t0) REVERT: T 139 HIS cc_start: 0.8045 (OUTLIER) cc_final: 0.7170 (m-70) REVERT: T 324 TYR cc_start: 0.9082 (m-80) cc_final: 0.8703 (m-80) REVERT: T 325 ASP cc_start: 0.8346 (OUTLIER) cc_final: 0.7816 (m-30) REVERT: U 215 ILE cc_start: 0.9169 (mm) cc_final: 0.8932 (mm) REVERT: U 304 TYR cc_start: 0.8751 (m-80) cc_final: 0.7964 (m-80) REVERT: U 331 SER cc_start: 0.9016 (m) cc_final: 0.8692 (p) REVERT: U 482 GLU cc_start: 0.7226 (mt-10) cc_final: 0.6998 (mt-10) REVERT: U 515 GLN cc_start: 0.6988 (tm-30) cc_final: 0.6534 (tm-30) REVERT: U 541 LYS cc_start: 0.7992 (ptmt) cc_final: 0.7340 (ptpt) REVERT: V 49 ARG cc_start: 0.6414 (tpp80) cc_final: 0.6188 (tpp80) REVERT: V 418 ARG cc_start: 0.7619 (mtt90) cc_final: 0.7330 (mtt90) REVERT: V 439 MET cc_start: 0.8011 (tpp) cc_final: 0.7625 (tpp) REVERT: V 482 GLU cc_start: 0.8380 (tp30) cc_final: 0.8074 (tp30) REVERT: Y 409 ASP cc_start: 0.8669 (t0) cc_final: 0.8092 (t70) REVERT: Y 410 TYR cc_start: 0.7668 (t80) cc_final: 0.6966 (t80) REVERT: Y 414 GLN cc_start: 0.7951 (OUTLIER) cc_final: 0.6875 (mp-120) REVERT: Y 502 MET cc_start: 0.7336 (tpp) cc_final: 0.6899 (ptm) REVERT: Y 546 GLU cc_start: 0.7094 (mm-30) cc_final: 0.6788 (pp20) REVERT: Z 80 MET cc_start: 0.7811 (mmm) cc_final: 0.7418 (mmm) REVERT: Z 82 ASP cc_start: 0.7791 (t0) cc_final: 0.7448 (t0) outliers start: 146 outliers final: 117 residues processed: 785 average time/residue: 0.4990 time to fit residues: 674.5943 Evaluate side-chains 779 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 652 time to evaluate : 4.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 162 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 341 GLU Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 532 ILE Chi-restraints excluded: chain 2 residue 8 VAL Chi-restraints excluded: chain 2 residue 87 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 198 VAL Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 95 GLN Chi-restraints excluded: chain 4 residue 142 LEU Chi-restraints excluded: chain 4 residue 145 VAL Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 5 residue 107 ASN Chi-restraints excluded: chain 5 residue 113 VAL Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 38 ASN Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 7 residue 184 ASN Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 14 THR Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ILE Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 124 ILE Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 259 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 98 ASN Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain S residue 234 GLU Chi-restraints excluded: chain T residue 139 HIS Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 398 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 362 LEU Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 110 CYS Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 164 THR Chi-restraints excluded: chain V residue 249 VAL Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 396 THR Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 481 THR Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 391 VAL Chi-restraints excluded: chain X residue 432 THR Chi-restraints excluded: chain X residue 489 VAL Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 414 GLN Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 411 optimal weight: 0.6980 chunk 662 optimal weight: 6.9990 chunk 404 optimal weight: 0.6980 chunk 314 optimal weight: 9.9990 chunk 460 optimal weight: 0.3980 chunk 695 optimal weight: 7.9990 chunk 640 optimal weight: 4.9990 chunk 553 optimal weight: 0.2980 chunk 57 optimal weight: 4.9990 chunk 427 optimal weight: 3.9990 chunk 339 optimal weight: 10.0000 overall best weight: 1.2182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 95 GLN 5 107 ASN ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 7 184 ASN ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 98 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 408 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.2796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.288 54686 Z= 0.251 Angle : 0.702 59.200 74161 Z= 0.383 Chirality : 0.043 0.650 8689 Planarity : 0.004 0.131 9510 Dihedral : 5.460 83.514 7676 Min Nonbonded Distance : 1.792 Molprobity Statistics. All-atom Clashscore : 12.80 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.38 % Favored : 95.50 % Rotamer: Outliers : 2.43 % Allowed : 20.85 % Favored : 76.72 % Cbeta Deviations : 0.05 % 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: -0.44 (0.10), residues: 7038 helix: 0.34 (0.09), residues: 3828 sheet: -1.08 (0.21), residues: 609 loop : -0.90 (0.13), residues: 2601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 9 73 HIS 0.010 0.001 HIS R 78 PHE 0.037 0.001 PHE B 122 TYR 0.036 0.001 TYR G 102 ARG 0.010 0.000 ARG Q 42 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14076 Ramachandran restraints generated. 7038 Oldfield, 0 Emsley, 7038 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 787 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 650 time to evaluate : 4.487 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0 60 GLN cc_start: 0.7863 (mm110) cc_final: 0.7548 (mt0) REVERT: 0 77 SER cc_start: 0.8399 (t) cc_final: 0.7856 (p) REVERT: 1 261 LEU cc_start: 0.8774 (OUTLIER) cc_final: 0.8272 (mp) REVERT: 1 441 PHE cc_start: 0.7786 (OUTLIER) cc_final: 0.7528 (t80) REVERT: 2 108 GLU cc_start: 0.8186 (tm-30) cc_final: 0.7430 (tm-30) REVERT: 3 100 GLU cc_start: 0.5957 (mm-30) cc_final: 0.4398 (pt0) REVERT: 3 106 TRP cc_start: 0.7533 (m-90) cc_final: 0.7264 (m-90) REVERT: 4 57 TYR cc_start: 0.9002 (m-80) cc_final: 0.8758 (m-80) REVERT: 5 58 LEU cc_start: 0.9191 (tp) cc_final: 0.8913 (tp) REVERT: 5 95 MET cc_start: 0.9210 (mmt) cc_final: 0.8940 (mmt) REVERT: 5 104 ASP cc_start: 0.7285 (t0) cc_final: 0.6395 (t0) REVERT: 5 112 ARG cc_start: 0.7923 (ptt180) cc_final: 0.7355 (ptt-90) REVERT: 6 80 PHE cc_start: 0.7432 (t80) cc_final: 0.6827 (m-10) REVERT: 7 38 ASN cc_start: 0.6704 (OUTLIER) cc_final: 0.6427 (p0) REVERT: 8 69 LYS cc_start: 0.8905 (mttt) cc_final: 0.7561 (tmtt) REVERT: 9 30 LEU cc_start: 0.7356 (tt) cc_final: 0.6278 (mp) REVERT: C 68 THR cc_start: 0.8461 (p) cc_final: 0.7982 (m) REVERT: C 105 LEU cc_start: 0.7262 (OUTLIER) cc_final: 0.6894 (tp) REVERT: D 78 LEU cc_start: 0.8339 (mt) cc_final: 0.7733 (tp) REVERT: D 107 PHE cc_start: 0.6569 (t80) cc_final: 0.6129 (t80) REVERT: E 109 LEU cc_start: 0.7098 (tp) cc_final: 0.6861 (tt) REVERT: F 71 LEU cc_start: 0.8269 (tt) cc_final: 0.7407 (mm) REVERT: G 81 MET cc_start: 0.7180 (mmm) cc_final: 0.6911 (tpt) REVERT: G 116 PHE cc_start: 0.6041 (m-10) cc_final: 0.5840 (m-80) REVERT: H 81 MET cc_start: 0.8077 (tpp) cc_final: 0.7761 (tpp) REVERT: J 122 PHE cc_start: 0.6464 (m-80) cc_final: 0.6227 (m-80) REVERT: M 98 ARG cc_start: 0.9120 (ptp90) cc_final: 0.8902 (ptp90) REVERT: M 110 LEU cc_start: 0.9431 (OUTLIER) cc_final: 0.8970 (tt) REVERT: M 257 MET cc_start: 0.6971 (tmm) cc_final: 0.6535 (tmm) REVERT: M 311 ASN cc_start: 0.8824 (t0) cc_final: 0.8214 (t0) REVERT: M 324 LYS cc_start: 0.7614 (ttpt) cc_final: 0.7079 (mptt) REVERT: P 65 ASN cc_start: 0.7865 (m110) cc_final: 0.7596 (t0) REVERT: P 186 MET cc_start: 0.7884 (mpp) cc_final: 0.7388 (mpp) REVERT: Q 48 ARG cc_start: 0.7312 (ptt90) cc_final: 0.6936 (ptt-90) REVERT: Q 66 GLU cc_start: 0.5722 (tp30) cc_final: 0.5411 (mp0) REVERT: Q 71 LYS cc_start: 0.7171 (mmtp) cc_final: 0.6907 (mptt) REVERT: R 33 PHE cc_start: 0.8070 (t80) cc_final: 0.7834 (t80) REVERT: R 143 ASP cc_start: 0.7251 (p0) cc_final: 0.7003 (p0) REVERT: R 177 GLU cc_start: 0.7101 (tp30) cc_final: 0.6849 (tm-30) REVERT: R 182 ARG cc_start: 0.7837 (ttt180) cc_final: 0.7257 (mpt180) REVERT: S 41 GLN cc_start: 0.7225 (mm-40) cc_final: 0.6397 (pp30) REVERT: S 60 MET cc_start: 0.7267 (ttm) cc_final: 0.7026 (ttm) REVERT: S 152 ARG cc_start: 0.7662 (mtp85) cc_final: 0.7331 (mtp85) REVERT: S 204 LYS cc_start: 0.8464 (OUTLIER) cc_final: 0.8013 (pttt) REVERT: S 234 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.7982 (tm-30) REVERT: S 291 ASP cc_start: 0.8158 (t70) cc_final: 0.7919 (t0) REVERT: T 139 HIS cc_start: 0.8046 (OUTLIER) cc_final: 0.7173 (m-70) REVERT: T 324 TYR cc_start: 0.9084 (m-80) cc_final: 0.8701 (m-80) REVERT: T 325 ASP cc_start: 0.8344 (OUTLIER) cc_final: 0.7817 (m-30) REVERT: U 215 ILE cc_start: 0.9147 (mm) cc_final: 0.8934 (mm) REVERT: U 304 TYR cc_start: 0.8756 (m-80) cc_final: 0.7967 (m-80) REVERT: U 331 SER cc_start: 0.9025 (m) cc_final: 0.8694 (p) REVERT: U 482 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6997 (mt-10) REVERT: U 541 LYS cc_start: 0.7989 (ptmt) cc_final: 0.7337 (ptpt) REVERT: V 49 ARG cc_start: 0.6411 (tpp80) cc_final: 0.6184 (tpp80) REVERT: V 439 MET cc_start: 0.8009 (tpp) cc_final: 0.7627 (tpp) REVERT: V 482 GLU cc_start: 0.8383 (tp30) cc_final: 0.8078 (tp30) REVERT: Y 409 ASP cc_start: 0.8673 (t0) cc_final: 0.8098 (t70) REVERT: Y 502 MET cc_start: 0.7332 (tpp) cc_final: 0.6901 (ptm) REVERT: Y 546 GLU cc_start: 0.7099 (mm-30) cc_final: 0.6787 (pp20) REVERT: Z 80 MET cc_start: 0.7812 (mmm) cc_final: 0.7423 (mmm) REVERT: Z 82 ASP cc_start: 0.7799 (t0) cc_final: 0.7449 (t0) outliers start: 137 outliers final: 121 residues processed: 753 average time/residue: 0.5096 time to fit residues: 663.9772 Evaluate side-chains 776 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 646 time to evaluate : 4.533 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 68 VAL Chi-restraints excluded: chain 1 residue 47 VAL Chi-restraints excluded: chain 1 residue 61 MET Chi-restraints excluded: chain 1 residue 76 GLU Chi-restraints excluded: chain 1 residue 107 VAL Chi-restraints excluded: chain 1 residue 162 VAL Chi-restraints excluded: chain 1 residue 216 LEU Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 261 LEU Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 341 GLU Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 424 VAL Chi-restraints excluded: chain 1 residue 441 PHE Chi-restraints excluded: chain 1 residue 497 LEU Chi-restraints excluded: chain 1 residue 532 ILE Chi-restraints excluded: chain 2 residue 8 VAL Chi-restraints excluded: chain 2 residue 87 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 129 VAL Chi-restraints excluded: chain 2 residue 147 VAL Chi-restraints excluded: chain 2 residue 278 ASP Chi-restraints excluded: chain 2 residue 390 THR Chi-restraints excluded: chain 3 residue 110 LEU Chi-restraints excluded: chain 3 residue 119 ASP Chi-restraints excluded: chain 3 residue 126 GLU Chi-restraints excluded: chain 3 residue 161 ILE Chi-restraints excluded: chain 3 residue 187 PHE Chi-restraints excluded: chain 3 residue 198 VAL Chi-restraints excluded: chain 3 residue 287 VAL Chi-restraints excluded: chain 4 residue 142 LEU Chi-restraints excluded: chain 4 residue 145 VAL Chi-restraints excluded: chain 4 residue 282 VAL Chi-restraints excluded: chain 5 residue 35 MET Chi-restraints excluded: chain 5 residue 74 ASN Chi-restraints excluded: chain 5 residue 113 VAL Chi-restraints excluded: chain 6 residue 79 LEU Chi-restraints excluded: chain 6 residue 103 LEU Chi-restraints excluded: chain 6 residue 107 VAL Chi-restraints excluded: chain 6 residue 139 THR Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 6 residue 147 SER Chi-restraints excluded: chain 7 residue 38 ASN Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 144 VAL Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 14 THR Chi-restraints excluded: chain 8 residue 24 VAL Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 78 VAL Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 69 ILE Chi-restraints excluded: chain C residue 104 LEU Chi-restraints excluded: chain C residue 105 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 121 VAL Chi-restraints excluded: chain E residue 121 VAL Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 105 LEU Chi-restraints excluded: chain F residue 115 LEU Chi-restraints excluded: chain F residue 118 LEU Chi-restraints excluded: chain G residue 55 VAL Chi-restraints excluded: chain G residue 69 ILE Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 105 LEU Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 104 LEU Chi-restraints excluded: chain J residue 124 ILE Chi-restraints excluded: chain M residue 110 LEU Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 259 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain R residue 89 VAL Chi-restraints excluded: chain R residue 90 VAL Chi-restraints excluded: chain S residue 102 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 139 VAL Chi-restraints excluded: chain S residue 193 LEU Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 204 LYS Chi-restraints excluded: chain S residue 234 GLU Chi-restraints excluded: chain T residue 139 HIS Chi-restraints excluded: chain T residue 278 GLN Chi-restraints excluded: chain T residue 325 ASP Chi-restraints excluded: chain T residue 398 VAL Chi-restraints excluded: chain T residue 492 ILE Chi-restraints excluded: chain T residue 550 LEU Chi-restraints excluded: chain U residue 88 LEU Chi-restraints excluded: chain U residue 94 ILE Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 362 LEU Chi-restraints excluded: chain U residue 421 LEU Chi-restraints excluded: chain U residue 483 MET Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 110 CYS Chi-restraints excluded: chain V residue 152 ASN Chi-restraints excluded: chain V residue 164 THR Chi-restraints excluded: chain V residue 249 VAL Chi-restraints excluded: chain V residue 307 CYS Chi-restraints excluded: chain V residue 396 THR Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 481 THR Chi-restraints excluded: chain X residue 82 ASP Chi-restraints excluded: chain X residue 105 THR Chi-restraints excluded: chain X residue 155 THR Chi-restraints excluded: chain X residue 245 THR Chi-restraints excluded: chain X residue 266 LEU Chi-restraints excluded: chain X residue 383 THR Chi-restraints excluded: chain X residue 391 VAL Chi-restraints excluded: chain X residue 432 THR Chi-restraints excluded: chain X residue 489 VAL Chi-restraints excluded: chain X residue 537 VAL Chi-restraints excluded: chain Y residue 53 ASP Chi-restraints excluded: chain Y residue 266 LEU Chi-restraints excluded: chain Y residue 361 THR Chi-restraints excluded: chain Y residue 414 GLN Chi-restraints excluded: chain Y residue 489 VAL Chi-restraints excluded: chain Y residue 538 VAL Chi-restraints excluded: chain Z residue 124 VAL Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 321 LEU Chi-restraints excluded: chain Z residue 344 ASP Chi-restraints excluded: chain Z residue 383 THR Chi-restraints excluded: chain Z residue 404 GLN Chi-restraints excluded: chain Z residue 558 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 439 optimal weight: 0.8980 chunk 589 optimal weight: 8.9990 chunk 169 optimal weight: 2.9990 chunk 510 optimal weight: 0.9990 chunk 81 optimal weight: 3.9990 chunk 153 optimal weight: 1.9990 chunk 554 optimal weight: 0.9990 chunk 232 optimal weight: 0.9990 chunk 569 optimal weight: 2.9990 chunk 70 optimal weight: 0.6980 chunk 102 optimal weight: 3.9990 overall best weight: 0.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 4 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 107 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 7 184 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 8 78 HIS A 98 GLN ** R 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 179 ASN ** T 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3549 r_free = 0.3549 target = 0.118191 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.096070 restraints weight = 105290.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.095932 restraints weight = 76307.637| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.096460 restraints weight = 61901.614| |-----------------------------------------------------------------------------| r_work (final): 0.3202 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8094 moved from start: 0.2801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.288 54686 Z= 0.251 Angle : 0.702 59.192 74161 Z= 0.383 Chirality : 0.043 0.650 8689 Planarity : 0.004 0.131 9510 Dihedral : 5.460 83.514 7676 Min Nonbonded Distance : 1.355 Molprobity Statistics. All-atom Clashscore : 13.18 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.38 % Favored : 95.50 % Rotamer: Outliers : 2.31 % Allowed : 20.99 % Favored : 76.70 % Cbeta Deviations : 0.05 % 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: -0.44 (0.10), residues: 7038 helix: 0.34 (0.09), residues: 3828 sheet: -1.08 (0.21), residues: 609 loop : -0.90 (0.13), residues: 2601 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 9 73 HIS 0.010 0.001 HIS R 78 PHE 0.037 0.001 PHE B 122 TYR 0.036 0.001 TYR G 102 ARG 0.010 0.000 ARG Q 42 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11527.22 seconds wall clock time: 203 minutes 53.76 seconds (12233.76 seconds total)