Starting phenix.real_space_refine on Tue Feb 13 08:37:50 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdu_4831/02_2024/6rdu_4831_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdu_4831/02_2024/6rdu_4831.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdu_4831/02_2024/6rdu_4831.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdu_4831/02_2024/6rdu_4831.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdu_4831/02_2024/6rdu_4831_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rdu_4831/02_2024/6rdu_4831_updated.pdb" } resolution = 3.5 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= -0.000 sd= 0.006 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 PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 89": "OD1" <-> "OD2" Residue "1 ASP 96": "OD1" <-> "OD2" Residue "1 ASP 106": "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 ASP 199": "OD1" <-> "OD2" Residue "1 PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 215": "OE1" <-> "OE2" Residue "1 GLU 229": "OE1" <-> "OE2" Residue "1 GLU 235": "OE1" <-> "OE2" Residue "1 ARG 259": "NH1" <-> "NH2" Residue "1 ASP 283": "OD1" <-> "OD2" Residue "1 GLU 291": "OE1" <-> "OE2" Residue "1 PHE 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 GLU 329": "OE1" <-> "OE2" Residue "1 GLU 339": "OE1" <-> "OE2" Residue "1 GLU 350": "OE1" <-> "OE2" Residue "1 GLU 355": "OE1" <-> "OE2" Residue "1 ARG 359": "NH1" <-> "NH2" Residue "1 GLU 385": "OE1" <-> "OE2" Residue "1 ARG 387": "NH1" <-> "NH2" Residue "1 GLU 415": "OE1" <-> "OE2" Residue "1 TYR 420": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 425": "OD1" <-> "OD2" Residue "1 ARG 434": "NH1" <-> "NH2" Residue "1 PHE 441": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1 ASP 442": "OD1" <-> "OD2" Residue "1 GLU 457": "OE1" <-> "OE2" Residue "1 ASP 508": "OD1" <-> "OD2" Residue "1 GLU 513": "OE1" <-> "OE2" Residue "1 GLU 518": "OE1" <-> "OE2" Residue "1 GLU 577": "OE1" <-> "OE2" Residue "1 ARG 609": "NH1" <-> "NH2" Residue "2 GLU 14": "OE1" <-> "OE2" 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 86": "OE1" <-> "OE2" Residue "2 TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 GLU 246": "OE1" <-> "OE2" Residue "2 GLU 260": "OE1" <-> "OE2" 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 PHE 341": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "2 ARG 346": "NH1" <-> "NH2" 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 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 ASP 217": "OD1" <-> "OD2" 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 "3 GLU 279": "OE1" <-> "OE2" Residue "3 GLU 291": "OE1" <-> "OE2" Residue "3 PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 19": "OD1" <-> "OD2" Residue "4 TYR 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 45": "OD1" <-> "OD2" 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 TYR 134": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 160": "OE1" <-> "OE2" Residue "4 ARG 176": "NH1" <-> "NH2" Residue "4 TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 GLU 193": "OE1" <-> "OE2" Residue "4 GLU 202": "OE1" <-> "OE2" Residue "4 TYR 211": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "4 ASP 214": "OD1" <-> "OD2" Residue "4 GLU 218": "OE1" <-> "OE2" 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 PHE 278": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "5 GLU 6": "OE1" <-> "OE2" Residue "5 ARG 36": "NH1" <-> "NH2" Residue "5 GLU 37": "OE1" <-> "OE2" Residue "5 ARG 50": "NH1" <-> "NH2" Residue "5 ARG 112": "NH1" <-> "NH2" Residue "5 PHE 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "6 PHE 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 81": "NH1" <-> "NH2" Residue "7 GLU 99": "OE1" <-> "OE2" Residue "7 TYR 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ASP 109": "OD1" <-> "OD2" Residue "7 PHE 110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 TYR 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "7 ARG 164": "NH1" <-> "NH2" Residue "7 ARG 165": "NH1" <-> "NH2" Residue "7 ARG 166": "NH1" <-> "NH2" Residue "7 PHE 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "8 ARG 13": "NH1" <-> "NH2" Residue "8 ARG 65": "NH1" <-> "NH2" Residue "8 TYR 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 TYR 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 ARG 28": "NH1" <-> "NH2" Residue "9 ARG 40": "NH1" <-> "NH2" Residue "9 PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "9 GLU 74": "OE1" <-> "OE2" Residue "9 ASP 82": "OD1" <-> "OD2" Residue "9 GLU 88": "OE1" <-> "OE2" Residue "9 GLU 92": "OE1" <-> "OE2" Residue "B GLU 111": "OE1" <-> "OE2" Residue "C GLU 111": "OE1" <-> "OE2" Residue "C PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 111": "OE1" <-> "OE2" Residue "I PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 115": "NH1" <-> "NH2" 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 "M ASP 313": "OD1" <-> "OD2" Residue "P GLU 64": "OE1" <-> "OE2" Residue "P ASP 68": "OD1" <-> "OD2" Residue "P ASP 72": "OD1" <-> "OD2" Residue "P PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 136": "OE1" <-> "OE2" Residue "P GLU 142": "OE1" <-> "OE2" Residue "P TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 160": "OE1" <-> "OE2" Residue "P GLU 175": "OE1" <-> "OE2" Residue "P ASP 179": "OD1" <-> "OD2" Residue "P PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 191": "OD1" <-> "OD2" 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 GLU 33": "OE1" <-> "OE2" Residue "Q ARG 42": "NH1" <-> "NH2" Residue "Q ARG 48": "NH1" <-> "NH2" Residue "Q TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 54": "OD1" <-> "OD2" Residue "Q TYR 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 32": "OE1" <-> "OE2" Residue "R PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 35": "OE1" <-> "OE2" Residue "R PHE 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 62": "OE1" <-> "OE2" Residue "R PHE 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 87": "OD1" <-> "OD2" Residue "R GLU 148": "OE1" <-> "OE2" Residue "R ASP 153": "OD1" <-> "OD2" Residue "R PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 177": "OE1" <-> "OE2" Residue "R GLU 186": "OE1" <-> "OE2" Residue "S ARG 46": "NH1" <-> "NH2" Residue "S GLU 131": "OE1" <-> "OE2" Residue "S ASP 136": "OD1" <-> "OD2" Residue "S ARG 147": "NH1" <-> "NH2" Residue "S ARG 152": "NH1" <-> "NH2" Residue "S ARG 157": "NH1" <-> "NH2" Residue "S TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 181": "OE1" <-> "OE2" Residue "S ASP 214": "OD1" <-> "OD2" 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 GLU 47": "OE1" <-> "OE2" Residue "T ARG 49": "NH1" <-> "NH2" Residue "T ARG 86": "NH1" <-> "NH2" Residue "T ARG 162": "NH1" <-> "NH2" Residue "T ASP 172": "OD1" <-> "OD2" Residue "T ARG 195": "NH1" <-> "NH2" Residue "T ARG 199": "NH1" <-> "NH2" Residue "T PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 226": "OD1" <-> "OD2" Residue "T ASP 237": "OD1" <-> "OD2" Residue "T TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 283": "NH1" <-> "NH2" Residue "T TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 294": "OD1" <-> "OD2" Residue "T ASP 325": "OD1" <-> "OD2" Residue "T GLU 411": "OE1" <-> "OE2" Residue "T PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 429": "NH1" <-> "NH2" Residue "T PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 449": "OE1" <-> "OE2" Residue "T ARG 454": "NH1" <-> "NH2" Residue "T GLU 455": "OE1" <-> "OE2" Residue "T ASP 465": "OD1" <-> "OD2" Residue "T GLU 475": "OE1" <-> "OE2" Residue "T PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 521": "OE1" <-> "OE2" Residue "T ARG 555": "NH1" <-> "NH2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U ARG 49": "NH1" <-> "NH2" Residue "U PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 57": "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 ARG 146": "NH1" <-> "NH2" Residue "U ARG 162": "NH1" <-> "NH2" Residue "U ARG 181": "NH1" <-> "NH2" Residue "U ARG 199": "NH1" <-> "NH2" Residue "U PHE 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 221": "OE1" <-> "OE2" Residue "U ARG 227": "NH1" <-> "NH2" Residue "U ASP 237": "OD1" <-> "OD2" Residue "U ARG 254": "NH1" <-> "NH2" Residue "U TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 283": "NH1" <-> "NH2" Residue "U TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 311": "OE1" <-> "OE2" Residue "U PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 314": "NH1" <-> "NH2" Residue "U ARG 342": "NH1" <-> "NH2" Residue "U ARG 343": "NH1" <-> "NH2" Residue "U ARG 364": "NH1" <-> "NH2" Residue "U PHE 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 384": "OE1" <-> "OE2" Residue "U GLU 409": "OE1" <-> "OE2" Residue "U GLU 411": "OE1" <-> "OE2" Residue "U PHE 413": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ARG 454": "NH1" <-> "NH2" Residue "U PHE 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 467": "OD1" <-> "OD2" Residue "U ARG 479": "NH1" <-> "NH2" Residue "U ARG 496": "NH1" <-> "NH2" Residue "U TYR 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 510": "OD1" <-> "OD2" Residue "U ARG 513": "NH1" <-> "NH2" Residue "U PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 47": "OE1" <-> "OE2" Residue "V ARG 49": "NH1" <-> "NH2" Residue "V PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 181": "NH1" <-> "NH2" Residue "V GLU 186": "OE1" <-> "OE2" 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 ARG 266": "NH1" <-> "NH2" Residue "V PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 314": "NH1" <-> "NH2" Residue "V ASP 326": "OD1" <-> "OD2" 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 ASP 403": "OD1" <-> "OD2" Residue "V GLU 409": "OE1" <-> "OE2" Residue "V GLU 411": "OE1" <-> "OE2" 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 467": "OD1" <-> "OD2" Residue "V ARG 476": "NH1" <-> "NH2" Residue "V PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ARG 496": "NH1" <-> "NH2" Residue "V PHE 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 510": "OD1" <-> "OD2" Residue "V ARG 513": "NH1" <-> "NH2" Residue "V GLU 521": "OE1" <-> "OE2" Residue "V GLU 522": "OE1" <-> "OE2" Residue "V GLU 553": "OE1" <-> "OE2" Residue "V ARG 555": "NH1" <-> "NH2" Residue "X TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ARG 51": "NH1" <-> "NH2" Residue "X ASP 94": "OD1" <-> "OD2" Residue "X GLU 146": "OE1" <-> "OE2" Residue "X PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 156": "OE1" <-> "OE2" Residue "X GLU 158": "OE1" <-> "OE2" Residue "X PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 215": "OE1" <-> "OE2" Residue "X ARG 218": "NH1" <-> "NH2" Residue "X GLU 219": "OE1" <-> "OE2" Residue "X ASP 222": "OD1" <-> "OD2" Residue "X ARG 225": "NH1" <-> "NH2" Residue "X ARG 239": "NH1" <-> "NH2" Residue "X GLU 253": "OE1" <-> "OE2" Residue "X ASP 285": "OD1" <-> "OD2" Residue "X GLU 296": "OE1" <-> "OE2" Residue "X ASP 359": "OD1" <-> "OD2" 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 ASP 409": "OD1" <-> "OD2" Residue "X ASP 423": "OD1" <-> "OD2" Residue "X GLU 427": "OE1" <-> "OE2" Residue "X ASP 462": "OD1" <-> "OD2" Residue "X PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 497": "OE1" <-> "OE2" Residue "X ASP 505": "OD1" <-> "OD2" Residue "X ARG 509": "NH1" <-> "NH2" Residue "X GLU 511": "OE1" <-> "OE2" Residue "X GLU 519": "OE1" <-> "OE2" Residue "X GLU 520": "OE1" <-> "OE2" Residue "X GLU 533": "OE1" <-> "OE2" Residue "X GLU 536": "OE1" <-> "OE2" Residue "X GLU 546": "OE1" <-> "OE2" Residue "X ASP 548": "OD1" <-> "OD2" 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 GLU 131": "OE1" <-> "OE2" Residue "Y ASP 136": "OD1" <-> "OD2" Residue "Y ASP 139": "OD1" <-> "OD2" 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 GLU 215": "OE1" <-> "OE2" Residue "Y ASP 222": "OD1" <-> "OD2" Residue "Y GLU 226": "OE1" <-> "OE2" Residue "Y ARG 258": "NH1" <-> "NH2" Residue "Y GLU 270": "OE1" <-> "OE2" Residue "Y ASP 285": "OD1" <-> "OD2" Residue "Y TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 344": "OD1" <-> "OD2" Residue "Y ASP 345": "OD1" <-> "OD2" Residue "Y ASP 359": "OD1" <-> "OD2" Residue "Y ARG 366": "NH1" <-> "NH2" Residue "Y TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 385": "NH1" <-> "NH2" Residue "Y ASP 415": "OD1" <-> "OD2" Residue "Y GLU 424": "OE1" <-> "OE2" Residue "Y GLU 427": "OE1" <-> "OE2" Residue "Y PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 478": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 505": "OD1" <-> "OD2" Residue "Y GLU 533": "OE1" <-> "OE2" Residue "Y GLU 540": "OE1" <-> "OE2" Residue "Y GLU 541": "OE1" <-> "OE2" Residue "Y ASP 548": "OD1" <-> "OD2" Residue "Y PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 49": "OD1" <-> "OD2" Residue "Z ARG 51": "NH1" <-> "NH2" Residue "Z ARG 71": "NH1" <-> "NH2" Residue "Z GLU 75": "OE1" <-> "OE2" Residue "Z ASP 82": "OD1" <-> "OD2" 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 ASP 168": "OD1" <-> "OD2" Residue "Z PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 216": "NH1" <-> "NH2" Residue "Z ARG 258": "NH1" <-> "NH2" Residue "Z GLU 270": "OE1" <-> "OE2" Residue "Z ARG 289": "NH1" <-> "NH2" Residue "Z ASP 345": "OD1" <-> "OD2" Residue "Z PHE 355": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 370": "OE1" <-> "OE2" Residue "Z TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ARG 385": "NH1" <-> "NH2" Residue "Z GLU 395": "OE1" <-> "OE2" Residue "Z ARG 401": "NH1" <-> "NH2" Residue "Z TYR 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 423": "OD1" <-> "OD2" Residue "Z GLU 427": "OE1" <-> "OE2" Residue "Z ASP 429": "OD1" <-> "OD2" Residue "Z ARG 435": "NH1" <-> "NH2" Residue "Z ARG 437": "NH1" <-> "NH2" Residue "Z PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 462": "OD1" <-> "OD2" Residue "Z PHE 470": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 479": "OD1" <-> "OD2" Residue "Z ASP 480": "OD1" <-> "OD2" Residue "Z GLU 497": "OE1" <-> "OE2" Residue "Z ASP 505": "OD1" <-> "OD2" Residue "Z ARG 509": "NH1" <-> "NH2" Residue "Z GLU 519": "OE1" <-> "OE2" Residue "Z GLU 520": "OE1" <-> "OE2" Residue "Z GLU 536": "OE1" <-> "OE2" Residue "Z GLU 541": "OE1" <-> "OE2" Residue "Z ASP 548": "OD1" <-> "OD2" Residue "Z PHE 549": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.19s 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 breaks: 1 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: 20.76, per 1000 atoms: 0.39 Number of scatterers: 53748 At special positions: 0 Unit cell: (208.494, 135.837, 265.356, 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: 16.01 Conformation dependent library (CDL) restraints added in 7.5 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN M 600 " pdb="ZN ZN M 600 " - pdb=" NE2 HIS M 248 " 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 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: 291 helices and 31 sheets defined 51.0% alpha, 7.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.68 Creating SS restraints... Processing helix chain '0' and resid 18 through 30 Processing helix chain '0' and resid 44 through 48 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 84 through 87 Processing helix chain '1' and resid 106 through 140 Processing helix chain '1' and resid 164 through 175 removed outlier: 4.080A pdb=" N THR 1 169 " --> pdb=" O GLU 1 165 " (cutoff:3.500A) Processing helix chain '1' and resid 191 through 203 removed outlier: 4.082A pdb=" N ALA 1 196 " --> pdb=" O GLY 1 192 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N PHE 1 200 " --> pdb=" O ALA 1 196 " (cutoff:3.500A) Processing helix chain '1' and resid 210 through 223 removed outlier: 3.569A pdb=" N SER 1 214 " --> pdb=" O ALA 1 210 " (cutoff:3.500A) Processing helix chain '1' and resid 242 through 270 Processing helix chain '1' and resid 272 through 276 removed outlier: 4.036A 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 290 through 292 No H-bonds generated for 'chain '1' and resid 290 through 292' Processing helix chain '1' and resid 298 through 304 Processing helix chain '1' and resid 312 through 315 No H-bonds generated for 'chain '1' and resid 312 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 334 No H-bonds generated for 'chain '1' and resid 331 through 334' 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: 3.642A pdb=" N GLU 1 415 " --> pdb=" O ALA 1 411 " (cutoff:3.500A) removed outlier: 5.267A pdb=" N VAL 1 418 " --> pdb=" O GLU 1 414 " (cutoff:3.500A) removed outlier: 5.262A 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 444 Processing helix chain '1' and resid 448 through 459 removed outlier: 3.946A 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: 3.961A pdb=" N GLU 1 501 " --> pdb=" O LEU 1 497 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ASP 1 504 " --> pdb=" O LEU 1 500 " (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 9 through 18 Processing helix chain '2' and resid 26 through 39 Processing helix chain '2' and resid 45 through 57 Processing helix chain '2' and resid 63 through 75 Processing helix chain '2' and resid 81 through 85 Processing helix chain '2' and resid 88 through 93 Processing helix chain '2' and resid 100 through 112 Processing helix chain '2' and resid 118 through 130 removed outlier: 3.511A pdb=" N VAL 2 127 " --> pdb=" O LYS 2 123 " (cutoff:3.500A) Processing helix chain '2' and resid 137 through 149 Processing helix chain '2' and resid 155 through 167 removed outlier: 3.579A 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: 4.614A pdb=" N ALA 2 195 " --> pdb=" O ALA 2 191 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N LYS 2 198 " --> pdb=" O ASP 2 194 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N SER 2 199 " --> pdb=" O ALA 2 195 " (cutoff:3.500A) Processing helix chain '2' and resid 207 through 220 Processing helix chain '2' and resid 228 through 233 Processing helix chain '2' and resid 241 through 254 removed outlier: 3.812A pdb=" N GLU 2 246 " --> pdb=" O ALA 2 242 " (cutoff:3.500A) Processing helix chain '2' and resid 259 through 275 removed outlier: 4.142A pdb=" N VAL 2 268 " --> pdb=" O ALA 2 264 " (cutoff:3.500A) removed outlier: 3.868A 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 282 through 295 Processing helix chain '2' and resid 301 through 320 removed outlier: 4.048A pdb=" N SER 2 305 " --> pdb=" O ALA 2 301 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N PHE 2 306 " --> pdb=" O ALA 2 302 " (cutoff:3.500A) Processing helix chain '2' and resid 327 through 340 Processing helix chain '2' and resid 346 through 354 Processing helix chain '2' and resid 397 through 409 removed outlier: 3.747A pdb=" N ALA 2 408 " --> pdb=" O LYS 2 404 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLN 2 409 " --> pdb=" O VAL 2 405 " (cutoff:3.500A) Processing helix chain '2' and resid 427 through 439 Processing helix chain '3' and resid 78 through 88 removed outlier: 3.684A pdb=" N ASN 3 87 " --> pdb=" O SER 3 83 " (cutoff:3.500A) Processing helix chain '3' and resid 95 through 100 removed outlier: 3.756A pdb=" N ALA 3 99 " --> pdb=" O LEU 3 95 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLU 3 100 " --> pdb=" O VAL 3 96 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 95 through 100' Processing helix chain '3' and resid 103 through 113 removed outlier: 3.622A pdb=" N TYR 3 108 " --> pdb=" O PRO 3 104 " (cutoff:3.500A) Processing helix chain '3' and resid 118 through 134 removed outlier: 3.700A pdb=" N LYS 3 123 " --> pdb=" O ASP 3 119 " (cutoff:3.500A) Proline residue: 3 130 - end of helix removed outlier: 5.321A pdb=" N ALA 3 133 " --> pdb=" O LYS 3 129 " (cutoff:3.500A) removed outlier: 6.109A pdb=" N ALA 3 134 " --> pdb=" O PRO 3 130 " (cutoff:3.500A) Processing helix chain '3' and resid 137 through 149 Processing helix chain '3' and resid 155 through 167 removed outlier: 4.023A 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: 4.155A pdb=" N GLN 3 179 " --> pdb=" O GLU 3 175 " (cutoff:3.500A) Processing helix chain '3' and resid 192 through 203 Processing helix chain '3' and resid 212 through 214 No H-bonds generated for 'chain '3' and resid 212 through 214' Processing helix chain '3' and resid 216 through 228 removed outlier: 3.635A pdb=" N THR 3 221 " --> pdb=" O ASP 3 217 " (cutoff:3.500A) Processing helix chain '3' and resid 234 through 242 removed outlier: 3.787A pdb=" N ARG 3 242 " --> pdb=" O ALA 3 238 " (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 Processing helix chain '3' and resid 279 through 286 removed outlier: 3.891A pdb=" N ALA 3 285 " --> pdb=" O VAL 3 281 " (cutoff:3.500A) Processing helix chain '3' and resid 289 through 291 No H-bonds generated for 'chain '3' and resid 289 through 291' Processing helix chain '3' and resid 294 through 311 Processing helix chain '4' and resid 10 through 13 No H-bonds generated for 'chain '4' and resid 10 through 13' Processing helix chain '4' and resid 20 through 34 Processing helix chain '4' and resid 48 through 67 removed outlier: 3.637A pdb=" N ALA 4 60 " --> pdb=" O LYS 4 56 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N GLN 4 61 " --> pdb=" O TYR 4 57 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N VAL 4 62 " --> pdb=" O LEU 4 58 " (cutoff:3.500A) Proline residue: 4 65 - end of helix Processing helix chain '4' and resid 80 through 96 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: 3.825A pdb=" N ALA 4 137 " --> pdb=" O ASP 4 133 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N VAL 4 141 " --> pdb=" O ALA 4 137 " (cutoff:3.500A) Processing helix chain '4' and resid 160 through 176 removed outlier: 3.958A pdb=" N LYS 4 168 " --> pdb=" O LYS 4 164 " (cutoff:3.500A) removed outlier: 4.037A 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: 3.915A pdb=" N VAL 4 199 " --> pdb=" O ALA 4 195 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N GLU 4 202 " --> pdb=" O LYS 4 198 " (cutoff:3.500A) Processing helix chain '4' and resid 238 through 258 removed outlier: 3.805A 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: 3.778A pdb=" N GLU 5 37 " --> pdb=" O THR 5 33 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N HIS 5 41 " --> pdb=" O GLU 5 37 " (cutoff:3.500A) removed outlier: 5.818A pdb=" N LYS 5 49 " --> pdb=" O ALA 5 45 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ARG 5 50 " --> pdb=" O ALA 5 46 " (cutoff:3.500A) Processing helix chain '5' and resid 64 through 66 No H-bonds generated for 'chain '5' and resid 64 through 66' Processing helix chain '5' and resid 73 through 80 Processing helix chain '5' and resid 88 through 105 removed outlier: 4.076A pdb=" N LEU 5 92 " --> pdb=" O PRO 5 88 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N LYS 5 101 " --> pdb=" O SER 5 97 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA 5 105 " --> pdb=" O LYS 5 101 " (cutoff:3.500A) Processing helix chain '5' and resid 114 through 118 removed outlier: 3.969A pdb=" N VAL 5 118 " --> pdb=" O ILE 5 115 " (cutoff:3.500A) Processing helix chain '6' and resid 31 through 40 Processing helix chain '6' and resid 44 through 46 No H-bonds generated for 'chain '6' and resid 44 through 46' Processing helix chain '6' and resid 52 through 58 Processing helix chain '6' and resid 73 through 92 Processing helix chain '6' and resid 99 through 117 removed outlier: 3.767A pdb=" N VAL 6 107 " --> pdb=" O LEU 6 103 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N TRP 6 112 " --> pdb=" O LEU 6 108 " (cutoff:3.500A) Processing helix chain '6' and resid 122 through 129 Processing helix chain '7' and resid 67 through 70 removed outlier: 3.859A pdb=" N SER 7 70 " --> pdb=" O ARG 7 67 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 67 through 70' Processing helix chain '7' and resid 84 through 104 removed outlier: 3.722A pdb=" N GLU 7 99 " --> pdb=" O SER 7 95 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N LEU 7 103 " --> pdb=" O GLU 7 99 " (cutoff:3.500A) Processing helix chain '7' and resid 110 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: 3.983A pdb=" N SER 7 151 " --> pdb=" O ASP 7 148 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ALA 7 154 " --> pdb=" O SER 7 151 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N SER 7 155 " --> pdb=" O ALA 7 152 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL 7 157 " --> pdb=" O ALA 7 154 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N VAL 7 158 " --> pdb=" O SER 7 155 " (cutoff:3.500A) Proline residue: 7 159 - end of helix removed outlier: 3.517A pdb=" N ALA 7 163 " --> pdb=" O ASN 7 160 " (cutoff:3.500A) Processing helix chain '7' and resid 175 through 187 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: 3.735A pdb=" N TRP 8 45 " --> pdb=" O ILE 8 41 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N TYR 8 46 " --> pdb=" O PRO 8 42 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N LEU 8 47 " --> pdb=" O ARG 8 43 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ALA 8 79 " --> pdb=" O GLU 8 75 " (cutoff:3.500A) Processing helix chain '9' and resid 5 through 16 Processing helix chain '9' and resid 20 through 23 No H-bonds generated for 'chain '9' and resid 20 through 23' Processing helix chain '9' and resid 34 through 54 removed outlier: 4.113A pdb=" N LEU 9 39 " --> pdb=" O GLN 9 35 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N VAL 9 42 " --> pdb=" O ALA 9 38 " (cutoff:3.500A) Processing helix chain '9' and resid 83 through 96 removed outlier: 3.581A pdb=" N GLU 9 88 " --> pdb=" O ALA 9 84 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU 9 92 " --> pdb=" O GLU 9 88 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS 9 95 " --> pdb=" O LYS 9 91 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER 9 96 " --> pdb=" O GLU 9 92 " (cutoff:3.500A) Processing helix chain 'A' and resid 56 through 69 removed outlier: 4.350A pdb=" N MET A 61 " --> pdb=" O ALA A 57 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N ILE A 69 " --> pdb=" O GLY A 65 " (cutoff:3.500A) Processing helix chain 'A' and resid 71 through 91 removed outlier: 4.074A pdb=" N GLY A 79 " --> pdb=" O GLY A 75 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE A 86 " --> pdb=" O PHE A 82 " (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: 4.395A pdb=" N SER A 112 " --> pdb=" O ALA A 108 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ILE A 113 " --> pdb=" O LEU A 109 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ALA A 114 " --> pdb=" O THR A 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 55 through 91 removed outlier: 4.024A pdb=" N MET B 61 " --> pdb=" O ALA B 57 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N THR B 68 " --> pdb=" O ALA B 64 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ILE B 69 " --> pdb=" O GLY B 65 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N ALA B 70 " --> pdb=" O CYS B 66 " (cutoff:3.500A) removed outlier: 5.658A pdb=" N LEU B 71 " --> pdb=" O ALA B 67 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ALA B 72 " --> pdb=" O THR B 68 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N GLY B 73 " --> pdb=" O ILE B 69 " (cutoff:3.500A) removed outlier: 3.748A 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 123 removed outlier: 4.418A pdb=" N ILE B 113 " --> pdb=" O LEU B 109 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N VAL B 120 " --> pdb=" O PHE B 116 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N PHE B 122 " --> pdb=" O LEU B 118 " (cutoff:3.500A) Processing helix chain 'C' and resid 56 through 91 removed outlier: 3.783A pdb=" N MET C 61 " --> pdb=" O ALA C 57 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL C 62 " --> pdb=" O ALA C 58 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ILE C 69 " --> pdb=" O GLY C 65 " (cutoff:3.500A) removed outlier: 5.022A pdb=" N ALA C 70 " --> pdb=" O CYS C 66 " (cutoff:3.500A) removed outlier: 5.416A pdb=" N LEU C 71 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 5.074A pdb=" N ALA C 72 " --> pdb=" O THR C 68 " (cutoff:3.500A) removed outlier: 4.658A pdb=" N GLY C 73 " --> pdb=" O ILE C 69 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N VAL C 74 " --> pdb=" O ALA C 70 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N ILE C 86 " --> pdb=" O PHE C 82 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ARG C 91 " --> pdb=" O ASN C 87 " (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: 3.868A pdb=" N LEU C 105 " --> pdb=" O GLY C 101 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU C 109 " --> pdb=" O LEU C 105 " (cutoff:3.500A) removed outlier: 4.660A pdb=" N ILE C 113 " --> pdb=" O LEU C 109 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ALA C 114 " --> pdb=" O THR C 110 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N LEU C 125 " --> pdb=" O VAL C 121 " (cutoff:3.500A) Processing helix chain 'D' and resid 56 through 91 removed outlier: 3.571A pdb=" N LYS D 60 " --> pdb=" O LEU D 56 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N MET D 61 " --> pdb=" O ALA D 57 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N VAL D 62 " --> pdb=" O ALA D 58 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N ALA D 67 " --> pdb=" O GLY D 63 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N THR D 68 " --> pdb=" O ALA D 64 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N ILE D 69 " --> pdb=" O GLY D 65 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ALA D 70 " --> pdb=" O CYS D 66 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LEU D 71 " --> pdb=" O ALA D 67 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ALA D 72 " --> pdb=" O THR D 68 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N GLY D 73 " --> pdb=" O ILE D 69 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL D 74 " --> pdb=" O ALA D 70 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ILE D 86 " --> pdb=" O PHE D 82 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 125 removed outlier: 4.126A pdb=" N GLY D 101 " --> pdb=" O LYS D 97 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ILE D 113 " --> pdb=" O LEU D 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 56 through 89 removed outlier: 3.935A pdb=" N MET E 61 " --> pdb=" O ALA E 57 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N THR E 68 " --> pdb=" O ALA E 64 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ILE E 69 " --> pdb=" O GLY E 65 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ALA E 70 " --> pdb=" O CYS E 66 " (cutoff:3.500A) removed outlier: 5.475A pdb=" N LEU E 71 " --> pdb=" O ALA E 67 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N ALA E 72 " --> pdb=" O THR E 68 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N GLY E 73 " --> pdb=" O ILE E 69 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL E 74 " --> pdb=" O ALA E 70 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE E 86 " --> pdb=" O PHE E 82 " (cutoff:3.500A) Processing helix chain 'E' and resid 98 through 125 removed outlier: 3.647A pdb=" N LEU E 105 " --> pdb=" O GLY E 101 " (cutoff:3.500A) removed outlier: 4.289A pdb=" N SER E 112 " --> pdb=" O ALA E 108 " (cutoff:3.500A) removed outlier: 5.177A pdb=" N ILE E 113 " --> pdb=" O LEU E 109 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ALA E 114 " --> pdb=" O THR E 110 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N PHE E 122 " --> pdb=" O LEU E 118 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N LEU E 125 " --> pdb=" O VAL E 121 " (cutoff:3.500A) Processing helix chain 'F' and resid 56 through 91 removed outlier: 4.488A pdb=" N MET F 61 " --> pdb=" O ALA F 57 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N CYS F 66 " --> pdb=" O VAL F 62 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ILE F 69 " --> pdb=" O GLY F 65 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N ALA F 70 " --> pdb=" O CYS F 66 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N LEU F 71 " --> pdb=" O ALA F 67 " (cutoff:3.500A) removed outlier: 4.745A pdb=" N ALA F 72 " --> pdb=" O THR F 68 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N GLY F 73 " --> pdb=" O ILE F 69 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE F 86 " --> pdb=" O PHE F 82 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 123 removed outlier: 4.311A pdb=" N LYS F 97 " --> pdb=" O ASN F 94 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N VAL F 100 " --> pdb=" O LYS F 97 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N GLU F 111 " --> pdb=" O ALA F 108 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N SER F 112 " --> pdb=" O LEU F 109 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE F 113 " --> pdb=" O THR F 110 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N VAL F 120 " --> pdb=" O SER F 117 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N VAL F 121 " --> pdb=" O LEU F 118 " (cutoff:3.500A) Processing helix chain 'G' and resid 55 through 91 removed outlier: 4.214A pdb=" N ILE G 69 " --> pdb=" O GLY G 65 " (cutoff:3.500A) removed outlier: 5.206A pdb=" N ALA G 70 " --> pdb=" O CYS G 66 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU G 71 " --> pdb=" O ALA G 67 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N ALA G 72 " --> pdb=" O THR G 68 " (cutoff:3.500A) removed outlier: 4.959A pdb=" N GLY G 73 " --> pdb=" O ILE G 69 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N VAL G 74 " --> pdb=" O ALA G 70 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 123 removed outlier: 3.571A pdb=" N ALA G 96 " --> pdb=" O PRO G 93 " (cutoff:3.500A) removed outlier: 5.343A pdb=" N LYS G 97 " --> pdb=" O ASN G 94 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N LEU G 99 " --> pdb=" O ALA G 96 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL G 100 " --> pdb=" O LYS G 97 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU G 104 " --> pdb=" O GLY G 101 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N SER G 112 " --> pdb=" O LEU G 109 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N VAL G 121 " --> pdb=" O LEU G 118 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N PHE G 122 " --> pdb=" O LEU G 119 " (cutoff:3.500A) Processing helix chain 'H' and resid 55 through 66 Processing helix chain 'H' and resid 71 through 91 removed outlier: 4.012A pdb=" N ILE H 86 " --> pdb=" O PHE H 82 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ASN H 87 " --> pdb=" O GLY H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 123 removed outlier: 3.652A pdb=" N ALA H 96 " --> pdb=" O PRO H 93 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N LYS H 97 " --> pdb=" O ASN H 94 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N GLU H 111 " --> pdb=" O ALA H 108 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N SER H 112 " --> pdb=" O LEU H 109 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER H 117 " --> pdb=" O ALA H 114 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU H 119 " --> pdb=" O PHE H 116 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N VAL H 121 " --> pdb=" O LEU H 118 " (cutoff:3.500A) Processing helix chain 'I' and resid 55 through 65 removed outlier: 3.666A pdb=" N MET I 61 " --> pdb=" O ALA I 57 " (cutoff:3.500A) Processing helix chain 'I' and resid 70 through 91 removed outlier: 3.985A pdb=" N GLY I 75 " --> pdb=" O LEU I 71 " (cutoff:3.500A) removed outlier: 4.150A pdb=" N ILE I 86 " --> pdb=" O PHE I 82 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 125 removed outlier: 4.870A pdb=" N LYS I 97 " --> pdb=" O ASN I 94 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU I 99 " --> pdb=" O ALA I 96 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N VAL I 100 " --> pdb=" O LYS I 97 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N GLU I 111 " --> pdb=" O ALA I 108 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER I 112 " --> pdb=" O LEU I 109 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE I 113 " --> pdb=" O THR I 110 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU I 115 " --> pdb=" O SER I 112 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N PHE I 122 " --> pdb=" O LEU I 119 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ILE I 124 " --> pdb=" O VAL I 121 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N LEU I 125 " --> pdb=" O PHE I 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 55 through 88 removed outlier: 4.692A pdb=" N LYS J 60 " --> pdb=" O LEU J 56 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N MET J 61 " --> pdb=" O ALA J 57 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N VAL J 62 " --> pdb=" O ALA J 58 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N ILE J 69 " --> pdb=" O GLY J 65 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N ALA J 70 " --> pdb=" O CYS J 66 " (cutoff:3.500A) removed outlier: 5.489A pdb=" N LEU J 71 " --> pdb=" O ALA J 67 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N ALA J 72 " --> pdb=" O THR J 68 " (cutoff:3.500A) removed outlier: 4.433A pdb=" N GLY J 73 " --> pdb=" O ILE J 69 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL J 74 " --> pdb=" O ALA J 70 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ILE J 86 " --> pdb=" O PHE J 82 " (cutoff:3.500A) Processing helix chain 'J' and resid 96 through 124 removed outlier: 3.719A pdb=" N VAL J 100 " --> pdb=" O ALA J 96 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N LEU J 105 " --> pdb=" O GLY J 101 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ILE J 113 " --> pdb=" O LEU J 109 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N ALA J 114 " --> pdb=" O THR J 110 " (cutoff:3.500A) Processing helix chain 'M' and resid 105 through 118 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 200 removed outlier: 3.645A pdb=" N THR M 200 " --> pdb=" O GLY M 196 " (cutoff:3.500A) Processing helix chain 'M' and resid 223 through 229 removed outlier: 4.126A pdb=" N SER M 228 " --> pdb=" O LEU M 224 " (cutoff:3.500A) Processing helix chain 'M' and resid 231 through 264 removed outlier: 3.913A pdb=" N GLY M 237 " --> pdb=" O ALA M 233 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N LEU M 240 " --> pdb=" O LEU M 236 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY M 247 " --> pdb=" O ASN M 243 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N HIS M 248 " --> pdb=" O MET M 244 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU M 259 " --> pdb=" O THR M 255 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ALA M 260 " --> pdb=" O GLY M 256 " (cutoff:3.500A) removed outlier: 4.281A 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 272 through 310 removed outlier: 3.813A pdb=" N VAL M 277 " --> pdb=" O ALA M 273 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU M 280 " --> pdb=" O GLY M 276 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER M 296 " --> pdb=" O ALA M 292 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N PHE M 310 " --> pdb=" O TYR M 306 " (cutoff:3.500A) Processing helix chain 'P' and resid 51 through 62 Processing helix chain 'P' and resid 67 through 83 removed outlier: 3.622A pdb=" N GLN P 71 " --> pdb=" O LEU P 67 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 92 removed outlier: 3.968A pdb=" N LEU P 90 " --> pdb=" O GLU P 86 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N ALA P 91 " --> pdb=" O LEU P 87 " (cutoff:3.500A) Processing helix chain 'P' and resid 98 through 104 Processing helix chain 'P' and resid 118 through 127 Processing helix chain 'P' and resid 131 through 145 removed outlier: 3.546A pdb=" N LEU P 134 " --> pdb=" O LEU P 131 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N LEU P 135 " --> pdb=" O SER P 132 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU P 136 " --> pdb=" O ALA P 133 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N THR P 138 " --> pdb=" O LEU P 135 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N VAL P 139 " --> pdb=" O GLU P 136 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N ASN P 140 " --> pdb=" O VAL P 137 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N GLU P 143 " --> pdb=" O ASN P 140 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU P 144 " --> pdb=" O TYR P 141 " (cutoff:3.500A) Processing helix chain 'P' and resid 166 through 174 Processing helix chain 'P' and resid 211 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 28 Processing helix chain 'Q' and resid 33 through 39 removed outlier: 4.287A pdb=" N LYS Q 38 " --> pdb=" O PRO Q 34 " (cutoff:3.500A) Processing helix chain 'Q' and resid 41 through 43 No H-bonds generated for 'chain 'Q' and resid 41 through 43' Processing helix chain 'R' and resid 32 through 37 Processing helix chain 'R' and resid 51 through 54 removed outlier: 3.598A pdb=" N TYR R 54 " --> pdb=" O PRO R 51 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 51 through 54' Processing helix chain 'R' and resid 152 through 154 No H-bonds generated for 'chain 'R' and resid 152 through 154' Processing helix chain 'R' and resid 159 through 167 Processing helix chain 'R' and resid 175 through 196 Processing helix chain 'S' and resid 42 through 70 removed outlier: 3.608A pdb=" N LYS S 58 " --> pdb=" O GLY S 54 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N MET S 62 " --> pdb=" O LYS S 58 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS S 69 " --> pdb=" O ALA S 65 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ASN S 70 " --> pdb=" O SER S 66 " (cutoff:3.500A) Processing helix chain 'S' and resid 73 through 78 Processing helix chain 'S' and resid 81 through 88 removed outlier: 4.518A pdb=" N PHE S 85 " --> pdb=" O LEU S 81 " (cutoff:3.500A) Processing helix chain 'S' and resid 115 through 127 Processing helix chain 'S' and resid 144 through 153 removed outlier: 4.006A pdb=" N SER S 148 " --> pdb=" O ASP S 144 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLN S 149 " --> pdb=" O LYS S 145 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N THR S 151 " --> pdb=" O ARG S 147 " (cutoff:3.500A) removed outlier: 4.393A 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 228 through 230 No H-bonds generated for 'chain 'S' and resid 228 through 230' Processing helix chain 'S' and resid 239 through 241 No H-bonds generated for 'chain 'S' and resid 239 through 241' Processing helix chain 'S' and resid 243 through 273 removed outlier: 3.949A pdb=" N ASN S 263 " --> pdb=" O MET S 259 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N SER S 272 " --> pdb=" O ALA S 268 " (cutoff:3.500A) Processing helix chain 'S' and resid 276 through 312 Processing helix chain 'T' and resid 58 through 75 removed outlier: 3.577A pdb=" N ILE T 67 " --> pdb=" O SER T 63 " (cutoff:3.500A) Proline residue: T 68 - end of helix Processing helix chain 'T' and resid 135 through 137 No H-bonds generated for 'chain 'T' and resid 135 through 137' Processing helix chain 'T' and resid 157 through 159 No H-bonds generated for 'chain 'T' and resid 157 through 159' Processing helix chain 'T' and resid 207 through 212 removed outlier: 3.599A pdb=" N ALA T 211 " --> pdb=" O LYS T 207 " (cutoff:3.500A) removed outlier: 3.602A 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 246 removed outlier: 3.799A pdb=" N ALA T 235 " --> pdb=" O LYS T 231 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLN T 242 " --> pdb=" O ALA T 238 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LYS T 243 " --> pdb=" O ILE T 239 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N ASN T 244 " --> pdb=" O ILE T 240 " (cutoff:3.500A) Processing helix chain 'T' and resid 270 through 279 Processing helix chain 'T' and resid 281 through 283 No H-bonds generated for 'chain 'T' and resid 281 through 283' Processing helix chain 'T' and resid 296 through 299 No H-bonds generated for 'chain 'T' and resid 296 through 299' Processing helix chain 'T' and resid 302 through 315 removed outlier: 4.482A pdb=" N PHE T 313 " --> pdb=" O MET T 309 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ARG T 314 " --> pdb=" O ALA T 310 " (cutoff:3.500A) Processing helix chain 'T' and resid 327 through 340 removed outlier: 3.875A pdb=" N VAL T 332 " --> pdb=" O SER T 328 " (cutoff:3.500A) Processing helix chain 'T' and resid 352 through 364 removed outlier: 4.349A pdb=" N PHE T 355 " --> pdb=" O GLY T 352 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N LEU T 357 " --> pdb=" O VAL T 354 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N SER T 359 " --> pdb=" O TYR T 356 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N ARG T 360 " --> pdb=" O LEU T 357 " (cutoff:3.500A) removed outlier: 4.041A pdb=" N LEU T 362 " --> pdb=" O SER T 359 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N GLU T 363 " --> pdb=" O ARG T 360 " (cutoff:3.500A) Processing helix chain 'T' and resid 393 through 401 Processing helix chain 'T' and resid 410 through 414 removed outlier: 3.501A pdb=" N TYR T 414 " --> pdb=" O THR T 410 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 410 through 414' 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 446 through 462 removed outlier: 3.986A pdb=" N GLU T 455 " --> pdb=" O ALA T 451 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N VAL T 456 " --> pdb=" O GLN T 452 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ALA T 458 " --> pdb=" O ARG T 454 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N PHE T 462 " --> pdb=" O ALA T 458 " (cutoff:3.500A) Processing helix chain 'T' and resid 470 through 483 removed outlier: 3.689A pdb=" N ALA T 478 " --> pdb=" O LEU T 474 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU T 482 " --> pdb=" O ALA T 478 " (cutoff:3.500A) Processing helix chain 'T' and resid 495 through 505 removed outlier: 3.709A pdb=" N ALA T 500 " --> pdb=" O ARG T 496 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N ALA T 504 " --> pdb=" O ALA T 500 " (cutoff:3.500A) Processing helix chain 'T' and resid 514 through 516 No H-bonds generated for 'chain 'T' and resid 514 through 516' Processing helix chain 'T' and resid 521 through 526 Processing helix chain 'T' and resid 531 through 539 removed outlier: 3.672A pdb=" N ILE T 535 " --> pdb=" O ALA T 531 " (cutoff:3.500A) Processing helix chain 'T' and resid 544 through 553 removed outlier: 4.123A pdb=" N HIS T 549 " --> pdb=" O ALA T 545 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N LYS T 551 " --> pdb=" O ASP T 547 " (cutoff:3.500A) Processing helix chain 'U' and resid 42 through 48 removed outlier: 3.896A pdb=" N GLU U 47 " --> pdb=" O LYS U 43 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N LEU U 48 " --> pdb=" O ALA U 44 " (cutoff:3.500A) Processing helix chain 'U' and resid 59 through 71 removed outlier: 5.574A pdb=" N ILE U 67 " --> pdb=" O SER U 63 " (cutoff:3.500A) Proline residue: U 68 - end of helix Processing helix chain 'U' and resid 207 through 211 Processing helix chain 'U' and resid 231 through 246 removed outlier: 3.805A pdb=" N ALA U 235 " --> pdb=" O LYS U 231 " (cutoff:3.500A) Processing helix chain 'U' and resid 266 through 278 Processing helix chain 'U' and resid 281 through 284 Processing helix chain 'U' and resid 296 through 315 Proline residue: U 303 - end of helix removed outlier: 3.892A pdb=" N TYR U 312 " --> pdb=" O ALA U 308 " (cutoff:3.500A) removed outlier: 4.399A pdb=" N PHE U 313 " --> pdb=" O MET U 309 " (cutoff:3.500A) Processing helix chain 'U' and resid 327 through 340 removed outlier: 3.771A pdb=" N VAL U 332 " --> pdb=" O SER U 328 " (cutoff:3.500A) Processing helix chain 'U' and resid 354 through 362 removed outlier: 3.597A pdb=" N HIS U 358 " --> pdb=" O VAL U 354 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU U 361 " --> pdb=" O LEU U 357 " (cutoff:3.500A) 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: 3.862A pdb=" N GLY U 444 " --> pdb=" O LYS U 440 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N THR U 445 " --> pdb=" O GLN U 441 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LEU U 446 " --> pdb=" O VAL U 442 " (cutoff:3.500A) Processing helix chain 'U' and resid 471 through 484 removed outlier: 3.859A pdb=" N ALA U 478 " --> pdb=" O LEU U 474 " (cutoff:3.500A) Processing helix chain 'U' and resid 495 through 505 removed outlier: 3.632A pdb=" N VAL U 499 " --> pdb=" O GLU U 495 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ALA U 500 " --> pdb=" O ARG U 496 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ALA U 504 " --> pdb=" O ALA U 500 " (cutoff:3.500A) Processing helix chain 'U' and resid 517 through 527 removed outlier: 4.121A pdb=" N GLU U 522 " --> pdb=" O VAL U 518 " (cutoff:3.500A) Processing helix chain 'U' and resid 530 through 539 removed outlier: 3.725A pdb=" N LYS U 534 " --> pdb=" O PRO U 530 " (cutoff:3.500A) Processing helix chain 'U' and resid 544 through 553 removed outlier: 3.589A pdb=" N HIS U 549 " --> pdb=" O ALA U 545 " (cutoff:3.500A) Processing helix chain 'V' and resid 46 through 48 No H-bonds generated for 'chain 'V' and resid 46 through 48' Processing helix chain 'V' and resid 58 through 69 removed outlier: 3.733A pdb=" N GLN V 64 " --> pdb=" O GLN V 60 " (cutoff:3.500A) removed outlier: 3.631A 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 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 248 removed outlier: 3.905A pdb=" N GLU V 247 " --> pdb=" O LYS V 243 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N GLN V 248 " --> pdb=" O ASN V 244 " (cutoff:3.500A) Processing helix chain 'V' and resid 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 316 Proline residue: V 303 - end of helix removed outlier: 3.736A pdb=" N TYR V 312 " --> pdb=" O ALA V 308 " (cutoff:3.500A) removed outlier: 4.458A 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 352 through 362 removed outlier: 4.452A pdb=" N PHE V 355 " --> pdb=" O GLY V 352 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N LEU V 357 " --> pdb=" O VAL V 354 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N SER V 359 " --> pdb=" O TYR V 356 " (cutoff:3.500A) Processing helix chain 'V' and resid 393 through 401 Processing helix chain 'V' and resid 410 through 414 removed outlier: 3.824A pdb=" N TYR V 414 " --> pdb=" O THR V 410 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 410 through 414' Processing helix chain 'V' and resid 431 through 434 removed outlier: 3.681A 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 456 removed outlier: 3.674A pdb=" N GLY V 444 " --> pdb=" O LYS V 440 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N THR V 445 " --> pdb=" O GLN V 441 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LEU V 448 " --> pdb=" O GLY V 444 " (cutoff:3.500A) Processing helix chain 'V' and resid 470 through 484 removed outlier: 3.629A pdb=" N GLU V 482 " --> pdb=" O ALA V 478 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU V 484 " --> pdb=" O LEU V 480 " (cutoff:3.500A) Processing helix chain 'V' and resid 494 through 506 Processing helix chain 'V' and resid 514 through 520 removed outlier: 4.179A pdb=" N ILE V 517 " --> pdb=" O VAL V 514 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N VAL V 518 " --> pdb=" O GLN V 515 " (cutoff:3.500A) Processing helix chain 'V' and resid 522 through 525 No H-bonds generated for 'chain 'V' and resid 522 through 525' Processing helix chain 'V' and resid 531 through 539 removed outlier: 4.046A pdb=" N ILE V 535 " --> pdb=" O ALA V 531 " (cutoff:3.500A) Processing helix chain 'V' and resid 544 through 554 removed outlier: 4.068A pdb=" N LYS V 551 " --> pdb=" O ASP V 547 " (cutoff:3.500A) Processing helix chain 'X' and resid 115 through 117 No H-bonds generated for 'chain 'X' and resid 115 through 117' Processing helix chain 'X' and resid 150 through 152 No H-bonds generated for 'chain 'X' and resid 150 through 152' Processing helix chain 'X' and resid 165 through 170 Processing helix chain 'X' and resid 189 through 203 removed outlier: 4.764A pdb=" N LYS X 202 " --> pdb=" O ASN X 198 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N ALA X 203 " --> pdb=" O ASN X 199 " (cutoff:3.500A) Processing helix chain 'X' and resid 217 through 228 Processing helix chain 'X' and resid 236 through 241 removed outlier: 4.730A pdb=" N GLY X 240 " --> pdb=" O ALA X 237 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN X 241 " --> pdb=" O GLU X 238 " (cutoff:3.500A) Processing helix chain 'X' and resid 255 through 259 Processing helix chain 'X' and resid 261 through 274 removed outlier: 3.745A pdb=" N PHE X 272 " --> pdb=" O VAL X 268 " (cutoff:3.500A) Processing helix chain 'X' and resid 288 through 298 Processing helix chain 'X' and resid 314 through 324 removed outlier: 4.295A 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 355 through 357 No H-bonds generated for 'chain 'X' and resid 355 through 357' Processing helix chain 'X' and resid 366 through 371 removed outlier: 3.741A pdb=" N LEU X 371 " --> pdb=" O SER X 367 " (cutoff:3.500A) Processing helix chain 'X' and resid 394 through 419 removed outlier: 4.714A pdb=" N ASP X 415 " --> pdb=" O LYS X 411 " (cutoff:3.500A) removed outlier: 5.162A 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 492 through 506 removed outlier: 3.536A pdb=" N ALA X 503 " --> pdb=" O ALA X 499 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP X 505 " --> pdb=" O LYS X 501 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ILE X 506 " --> pdb=" O MET X 502 " (cutoff:3.500A) Processing helix chain 'X' and resid 527 through 532 removed outlier: 3.886A pdb=" N SER X 532 " --> pdb=" O ASP X 528 " (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 170 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: 4.733A pdb=" N GLY Y 240 " --> pdb=" O ALA Y 237 " (cutoff:3.500A) Processing helix chain 'Y' and resid 255 through 258 No H-bonds generated for 'chain 'Y' and resid 255 through 258' Processing helix chain 'Y' and resid 261 through 274 Processing helix chain 'Y' and resid 288 through 298 removed outlier: 3.790A pdb=" N VAL Y 297 " --> pdb=" O ALA Y 293 " (cutoff:3.500A) Processing helix chain 'Y' and resid 314 through 322 Processing helix chain 'Y' and resid 349 through 357 removed outlier: 3.623A pdb=" N THR Y 354 " --> pdb=" O ALA Y 350 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N ALA Y 356 " --> pdb=" O ALA Y 352 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N HIS Y 357 " --> pdb=" O THR Y 353 " (cutoff:3.500A) Processing helix chain 'Y' and resid 366 through 371 removed outlier: 3.997A pdb=" N LEU Y 371 " --> pdb=" O SER Y 367 " (cutoff:3.500A) Processing helix chain 'Y' and resid 394 through 420 removed outlier: 3.879A pdb=" N VAL Y 399 " --> pdb=" O GLU Y 395 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N ASP Y 415 " --> pdb=" O LYS Y 411 " (cutoff:3.500A) removed outlier: 5.028A pdb=" N ILE Y 416 " --> pdb=" O ASN Y 412 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ALA Y 418 " --> pdb=" O GLN Y 414 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N ILE Y 419 " --> pdb=" O ASP Y 415 " (cutoff:3.500A) Processing helix chain 'Y' and resid 429 through 443 Processing helix chain 'Y' and resid 463 through 474 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 Processing helix chain 'Y' and resid 527 through 532 Processing helix chain 'Y' and resid 545 through 554 removed outlier: 3.881A 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 165 through 169 Processing helix chain 'Z' and resid 189 through 203 Processing helix chain 'Z' and resid 217 through 228 Processing helix chain 'Z' and resid 237 through 241 removed outlier: 4.486A pdb=" N GLY Z 240 " --> pdb=" O ALA Z 237 " (cutoff:3.500A) Processing helix chain 'Z' and resid 255 through 259 Processing helix chain 'Z' and resid 261 through 274 removed outlier: 3.548A 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: 3.931A pdb=" N LEU Z 321 " --> pdb=" O ASP Z 317 " (cutoff:3.500A) Processing helix chain 'Z' and resid 349 through 357 removed outlier: 4.158A pdb=" N ALA Z 356 " --> pdb=" O ALA Z 352 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N HIS Z 357 " --> pdb=" O THR Z 353 " (cutoff:3.500A) Processing helix chain 'Z' and resid 366 through 370 Processing helix chain 'Z' and resid 389 through 392 No H-bonds generated for 'chain 'Z' and resid 389 through 392' Processing helix chain 'Z' and resid 394 through 410 Processing helix chain 'Z' and resid 422 through 424 No H-bonds generated for 'chain 'Z' and resid 422 through 424' Processing helix chain 'Z' and resid 427 through 439 removed outlier: 3.711A pdb=" N THR Z 432 " --> pdb=" O GLU Z 428 " (cutoff:3.500A) Processing helix chain 'Z' and resid 451 through 454 No H-bonds generated for 'chain 'Z' and resid 451 through 454' Processing helix chain 'Z' and resid 463 through 475 removed outlier: 3.746A pdb=" N VAL Z 473 " --> pdb=" O GLY Z 469 " (cutoff:3.500A) Processing helix chain 'Z' and resid 483 through 485 No H-bonds generated for 'chain 'Z' and resid 483 through 485' Processing helix chain 'Z' and resid 492 through 504 removed outlier: 3.652A pdb=" N LYS Z 496 " --> pdb=" O ILE Z 492 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N GLU Z 497 " --> pdb=" O LYS Z 493 " (cutoff:3.500A) Processing helix chain 'Z' and resid 527 through 532 Processing sheet with id= A, first strand: chain '2' and resid 368 through 372 removed outlier: 4.123A pdb=" N ILE 2 368 " --> pdb=" O VAL 2 379 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N GLN 2 380 " --> pdb=" O ALA 2 414 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain '7' and resid 36 through 38 removed outlier: 4.093A pdb=" N ALA 7 55 " --> pdb=" O ALA 7 52 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'P' and resid 151 through 153 removed outlier: 6.013A pdb=" N LYS P 183 " --> pdb=" O VAL P 152 " (cutoff:3.500A) No H-bonds generated for sheet with id= C Processing sheet with id= D, first strand: chain 'P' and resid 188 through 190 removed outlier: 6.733A pdb=" N VAL P 156 " --> pdb=" O LYS P 189 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'Q' and resid 45 through 50 Processing sheet with id= F, first strand: chain 'R' and resid 72 through 75 removed outlier: 6.951A pdb=" N THR R 142 " --> pdb=" O ASN R 73 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N TYR R 75 " --> pdb=" O THR R 142 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N ILE R 144 " --> pdb=" O TYR R 75 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'R' and resid 97 through 100 removed outlier: 3.538A pdb=" N VAL R 89 " --> pdb=" O VAL R 100 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N VAL R 115 " --> pdb=" O PRO R 92 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU R 125 " --> pdb=" O LEU R 118 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'S' and resid 203 through 211 removed outlier: 5.546A pdb=" N ASN S 195 " --> pdb=" O VAL S 105 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ASP S 136 " --> pdb=" O SER S 100 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N VAL S 102 " --> pdb=" O ASP S 136 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N VAL S 138 " --> pdb=" O VAL S 102 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N ALA S 104 " --> pdb=" O VAL S 138 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N VAL S 140 " --> pdb=" O ALA S 104 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N SER S 141 " --> pdb=" O GLN S 159 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ALA S 161 " --> pdb=" O SER S 141 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'T' and resid 85 through 91 removed outlier: 6.660A pdb=" N ARG T 96 " --> pdb=" O LEU T 88 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N VAL T 90 " --> pdb=" O ILE T 94 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE T 94 " --> pdb=" O VAL T 90 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN T 121 " --> pdb=" O GLY T 128 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N VAL T 130 " --> pdb=" O ALA T 119 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N ALA T 119 " --> pdb=" O VAL T 130 " (cutoff:3.500A) removed outlier: 3.863A 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 408 removed outlier: 3.721A pdb=" N LEU T 222 " --> pdb=" O GLY T 404 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'T' and resid 286 through 290 removed outlier: 6.669A pdb=" N HIS T 319 " --> pdb=" O TYR T 256 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N VAL T 258 " --> pdb=" O HIS T 319 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N LEU T 321 " --> pdb=" O VAL T 258 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N VAL T 260 " --> pdb=" O LEU T 321 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N ILE T 323 " --> pdb=" O VAL T 260 " (cutoff:3.500A) removed outlier: 7.144A pdb=" N VAL T 262 " --> pdb=" O ILE T 323 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N ASP T 325 " --> pdb=" O VAL T 262 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N SER T 376 " --> pdb=" O GLY T 320 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N ILE T 322 " --> pdb=" O SER T 376 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N THR T 378 " --> pdb=" O ILE T 322 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N TYR T 324 " --> pdb=" O THR T 378 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'U' and resid 85 through 91 removed outlier: 6.648A pdb=" N ARG U 96 " --> pdb=" O LEU U 88 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N VAL U 90 " --> pdb=" O ILE U 94 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N ILE U 94 " --> pdb=" O VAL U 90 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ASN U 121 " --> pdb=" O GLY U 128 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N VAL U 130 " --> pdb=" O ALA U 119 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N ALA U 119 " --> pdb=" O VAL U 130 " (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 404 through 408 Processing sheet with id= Q, first strand: chain 'U' and resid 285 through 290 removed outlier: 8.858A pdb=" N ILE U 286 " --> pdb=" O VAL U 255 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N CYS U 257 " --> pdb=" O ILE U 286 " (cutoff:3.500A) removed outlier: 8.168A pdb=" N VAL U 288 " --> pdb=" O CYS U 257 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N TYR U 259 " --> pdb=" O VAL U 288 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N ALA U 290 " --> pdb=" O TYR U 259 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ALA U 261 " --> pdb=" O ALA U 290 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N HIS U 319 " --> pdb=" O TYR U 256 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N VAL U 258 " --> pdb=" O HIS U 319 " (cutoff:3.500A) removed outlier: 6.143A pdb=" N LEU U 321 " --> pdb=" O VAL U 258 " (cutoff:3.500A) removed outlier: 7.344A pdb=" N VAL U 260 " --> pdb=" O LEU U 321 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N ILE U 323 " --> pdb=" O VAL U 260 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N VAL U 262 " --> pdb=" O ILE U 323 " (cutoff:3.500A) removed outlier: 6.400A pdb=" N ASP U 325 " --> pdb=" O VAL U 262 " (cutoff:3.500A) removed outlier: 6.376A pdb=" N SER U 376 " --> pdb=" O GLY U 320 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N ILE U 322 " --> pdb=" O SER U 376 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N THR U 378 " --> pdb=" O ILE U 322 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N TYR U 324 " --> pdb=" O THR U 378 " (cutoff:3.500A) removed outlier: 6.942A 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: 3.868A pdb=" N GLU V 107 " --> pdb=" O ALA V 119 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N GLY V 128 " --> pdb=" O LEU V 120 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N LEU V 122 " --> pdb=" O HIS V 126 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N HIS V 126 " --> pdb=" O LEU V 122 " (cutoff:3.500A) removed outlier: 5.897A pdb=" N TYR V 98 " --> pdb=" O VAL V 87 " (cutoff:3.500A) removed outlier: 5.561A 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: 4.007A 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: 9.013A pdb=" N ILE V 286 " --> pdb=" O VAL V 255 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N CYS V 257 " --> pdb=" O ILE V 286 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N VAL V 288 " --> pdb=" O CYS V 257 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N TYR V 259 " --> pdb=" O VAL V 288 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N ALA V 290 " --> pdb=" O TYR V 259 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N ALA V 261 " --> pdb=" O ALA V 290 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N HIS V 319 " --> pdb=" O TYR V 256 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N VAL V 258 " --> pdb=" O HIS V 319 " (cutoff:3.500A) removed outlier: 6.344A pdb=" N LEU V 321 " --> pdb=" O VAL V 258 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N VAL V 260 " --> pdb=" O LEU V 321 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N ILE V 323 " --> pdb=" O VAL V 260 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL V 262 " --> pdb=" O ILE V 323 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N ASP V 325 " --> pdb=" O VAL V 262 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N SER V 376 " --> pdb=" O GLY V 320 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N ILE V 322 " --> pdb=" O SER V 376 " (cutoff:3.500A) removed outlier: 5.953A pdb=" N THR V 378 " --> pdb=" O ILE V 322 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N TYR V 324 " --> pdb=" O THR V 378 " (cutoff:3.500A) removed outlier: 6.699A 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: 6.579A pdb=" N ARG X 86 " --> pdb=" O ALA X 77 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N HIS X 79 " --> pdb=" O THR X 84 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N THR X 84 " --> pdb=" O HIS X 79 " (cutoff:3.500A) removed outlier: 5.866A pdb=" N ARG X 51 " --> pdb=" O VAL X 40 " (cutoff:3.500A) removed outlier: 5.744A 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: 7.765A pdb=" N ILE X 179 " --> pdb=" O ILE X 333 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N SER X 335 " --> pdb=" O ILE X 179 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N LEU X 181 " --> pdb=" O SER X 335 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N GLN X 337 " --> pdb=" O LEU X 181 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N GLY X 183 " --> pdb=" O GLN X 337 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N VAL X 339 " --> pdb=" O GLY X 183 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N PHE X 207 " --> pdb=" O LEU X 281 " (cutoff:3.500A) removed outlier: 7.753A pdb=" N PHE X 283 " --> pdb=" O PHE X 207 " (cutoff:3.500A) removed outlier: 6.210A pdb=" N VAL X 209 " --> pdb=" O PHE X 283 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N ASP X 285 " --> pdb=" O VAL X 209 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N ALA X 211 " --> pdb=" O ASP X 285 " (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: 6.510A pdb=" N ASP Y 49 " --> pdb=" O SER Y 41 " (cutoff:3.500A) removed outlier: 4.623A pdb=" N VAL Y 43 " --> pdb=" O VAL Y 47 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N VAL Y 47 " --> pdb=" O VAL Y 43 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ILE Y 88 " --> pdb=" O VAL Y 76 " (cutoff:3.500A) removed outlier: 5.439A pdb=" N VAL Y 76 " --> pdb=" O ILE Y 88 " (cutoff:3.500A) removed outlier: 4.591A 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 363 removed outlier: 7.471A pdb=" N ILE Y 179 " --> pdb=" O ILE Y 333 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N SER Y 335 " --> pdb=" O ILE Y 179 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N LEU Y 181 " --> pdb=" O SER Y 335 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N GLN Y 337 " --> pdb=" O LEU Y 181 " (cutoff:3.500A) removed outlier: 7.957A pdb=" N GLY Y 183 " --> pdb=" O GLN Y 337 " (cutoff:3.500A) removed outlier: 5.924A pdb=" N VAL Y 339 " --> pdb=" O GLY Y 183 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N PHE Y 207 " --> pdb=" O LEU Y 281 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N PHE Y 283 " --> pdb=" O PHE Y 207 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N VAL Y 209 " --> pdb=" O PHE Y 283 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ASP Y 285 " --> pdb=" O VAL Y 209 " (cutoff:3.500A) removed outlier: 7.377A 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: 6.399A pdb=" N ASP Z 49 " --> pdb=" O SER Z 41 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N VAL Z 43 " --> pdb=" O VAL Z 47 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL Z 47 " --> pdb=" O VAL Z 43 " (cutoff:3.500A) removed outlier: 6.085A pdb=" N ILE Z 88 " --> pdb=" O VAL Z 76 " (cutoff:3.500A) removed outlier: 5.597A 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 removed outlier: 3.540A pdb=" N ASP Z 139 " --> pdb=" O VAL Z 113 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'Z' and resid 244 through 250 removed outlier: 6.926A pdb=" N SER Z 208 " --> pdb=" O THR Z 245 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N VAL Z 247 " --> pdb=" O SER Z 208 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N PHE Z 210 " --> pdb=" O VAL Z 247 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N GLY Z 249 " --> pdb=" O PHE Z 210 " (cutoff:3.500A) removed outlier: 6.089A pdb=" N GLY Z 212 " --> pdb=" O GLY Z 249 " (cutoff:3.500A) removed outlier: 8.273A pdb=" N VAL Z 209 " --> pdb=" O ASP Z 279 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LEU Z 281 " --> pdb=" O VAL Z 209 " (cutoff:3.500A) removed outlier: 7.675A pdb=" N ALA Z 211 " --> pdb=" O LEU Z 281 " (cutoff:3.500A) removed outlier: 6.170A pdb=" N PHE Z 283 " --> pdb=" O ALA Z 211 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N VAL Z 213 " --> pdb=" O PHE Z 283 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N ASP Z 285 " --> pdb=" O VAL Z 213 " (cutoff:3.500A) removed outlier: 5.769A pdb=" N GLU Z 215 " --> pdb=" O ASP Z 285 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N SER Z 332 " --> pdb=" O VAL Z 280 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N LEU Z 282 " --> pdb=" O SER Z 332 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N THR Z 334 " --> pdb=" O LEU Z 282 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N VAL Z 284 " --> pdb=" O THR Z 334 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N VAL Z 336 " --> pdb=" O VAL Z 284 " (cutoff:3.500A) removed outlier: 7.379A pdb=" N GLY Z 180 " --> pdb=" O ASP Z 359 " (cutoff:3.500A) removed outlier: 4.456A pdb=" N THR Z 361 " --> pdb=" O GLY Z 180 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'Z' and resid 559 through 561 2366 hydrogen bonds defined for protein. 6702 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: 16.90 Time building geometry restraints manager: 17.55 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 15984 1.33 - 1.46: 10848 1.46 - 1.58: 27578 1.58 - 1.70: 21 1.70 - 1.82: 254 Bond restraints: 54685 Sorted by residual: bond pdb=" C4 ATP U1001 " pdb=" C5 ATP U1001 " ideal model delta sigma weight residual 1.388 1.462 -0.074 1.00e-02 1.00e+04 5.42e+01 bond pdb=" C4 ATP V1001 " pdb=" C5 ATP V1001 " ideal model delta sigma weight residual 1.388 1.460 -0.072 1.00e-02 1.00e+04 5.20e+01 bond pdb=" C4 ATP T1001 " pdb=" C5 ATP T1001 " ideal model delta sigma weight residual 1.388 1.459 -0.071 1.00e-02 1.00e+04 5.01e+01 bond pdb=" C5 ATP U1001 " pdb=" C6 ATP U1001 " ideal model delta sigma weight residual 1.409 1.475 -0.066 1.00e-02 1.00e+04 4.30e+01 bond pdb=" C5 ATP V1001 " pdb=" C6 ATP V1001 " ideal model delta sigma weight residual 1.409 1.469 -0.060 1.00e-02 1.00e+04 3.57e+01 ... (remaining 54680 not shown) Histogram of bond angle deviations from ideal: 97.01 - 104.82: 931 104.82 - 112.63: 28793 112.63 - 120.44: 25190 120.44 - 128.25: 18920 128.25 - 136.06: 323 Bond angle restraints: 74157 Sorted by residual: angle pdb=" PB ATP T1001 " pdb=" O3B ATP T1001 " pdb=" PG ATP T1001 " ideal model delta sigma weight residual 139.87 120.16 19.71 1.00e+00 1.00e+00 3.89e+02 angle pdb=" PB ATP U1001 " pdb=" O3B ATP U1001 " pdb=" PG ATP U1001 " ideal model delta sigma weight residual 139.87 120.27 19.60 1.00e+00 1.00e+00 3.84e+02 angle pdb=" PB ATP V1001 " pdb=" O3B ATP V1001 " pdb=" PG ATP V1001 " ideal model delta sigma weight residual 139.87 122.05 17.82 1.00e+00 1.00e+00 3.18e+02 angle pdb=" PA ATP U1001 " pdb=" O3A ATP U1001 " pdb=" PB ATP U1001 " ideal model delta sigma weight residual 136.83 123.71 13.12 1.00e+00 1.00e+00 1.72e+02 angle pdb=" PA ATP T1001 " pdb=" O3A ATP T1001 " pdb=" PB ATP T1001 " ideal model delta sigma weight residual 136.83 123.80 13.03 1.00e+00 1.00e+00 1.70e+02 ... (remaining 74152 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.26: 32140 33.26 - 66.52: 802 66.52 - 99.77: 80 99.77 - 133.03: 1 133.03 - 166.29: 1 Dihedral angle restraints: 33024 sinusoidal: 12667 harmonic: 20357 Sorted by residual: dihedral pdb=" CA ALA Y 307 " pdb=" C ALA Y 307 " pdb=" N VAL Y 308 " pdb=" CA VAL Y 308 " ideal model delta harmonic sigma weight residual -180.00 -120.52 -59.48 0 5.00e+00 4.00e-02 1.42e+02 dihedral pdb=" CA ALA X 307 " pdb=" C ALA X 307 " pdb=" N VAL X 308 " pdb=" CA VAL X 308 " ideal model delta harmonic sigma weight residual -180.00 -122.19 -57.81 0 5.00e+00 4.00e-02 1.34e+02 dihedral pdb=" CA ALA Z 307 " pdb=" C ALA Z 307 " pdb=" N VAL Z 308 " pdb=" CA VAL Z 308 " ideal model delta harmonic sigma weight residual -180.00 -125.90 -54.10 0 5.00e+00 4.00e-02 1.17e+02 ... (remaining 33021 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.109: 8065 0.109 - 0.217: 594 0.217 - 0.326: 25 0.326 - 0.434: 4 0.434 - 0.543: 1 Chirality restraints: 8689 Sorted by residual: 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 2.10 0.54 2.00e-01 2.50e+01 7.37e+00 chirality pdb=" CB VAL U 198 " pdb=" CA VAL U 198 " pdb=" CG1 VAL U 198 " pdb=" CG2 VAL U 198 " both_signs ideal model delta sigma weight residual False -2.63 -2.27 -0.36 2.00e-01 2.50e+01 3.27e+00 chirality pdb=" CB VAL 2 41 " pdb=" CA VAL 2 41 " pdb=" CG1 VAL 2 41 " pdb=" CG2 VAL 2 41 " both_signs ideal model delta sigma weight residual False -2.63 -2.28 -0.35 2.00e-01 2.50e+01 3.01e+00 ... (remaining 8686 not shown) Planarity restraints: 9508 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA Z 503 " 0.030 2.00e-02 2.50e+03 5.78e-02 3.35e+01 pdb=" C ALA Z 503 " -0.100 2.00e-02 2.50e+03 pdb=" O ALA Z 503 " 0.037 2.00e-02 2.50e+03 pdb=" N LYS Z 504 " 0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C SER 2 99 " -0.054 5.00e-02 4.00e+02 8.27e-02 1.09e+01 pdb=" N PRO 2 100 " 0.143 5.00e-02 4.00e+02 pdb=" CA PRO 2 100 " -0.044 5.00e-02 4.00e+02 pdb=" CD PRO 2 100 " -0.045 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA 3 210 " 0.055 5.00e-02 4.00e+02 8.20e-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 ... (remaining 9505 not shown) Histogram of nonbonded interaction distances: 2.06 - 2.63: 694 2.63 - 3.20: 46672 3.20 - 3.76: 86434 3.76 - 4.33: 122328 4.33 - 4.90: 200211 Nonbonded interactions: 456339 Sorted by model distance: nonbonded pdb=" OG1 THR V 232 " pdb="MG MG V1002 " model vdw 2.058 2.170 nonbonded pdb=" OG1 THR T 232 " pdb="MG MG T1002 " model vdw 2.134 2.170 nonbonded pdb=" O2B ATP U1001 " pdb="MG MG U1002 " model vdw 2.152 2.170 nonbonded pdb=" O ALA X 503 " pdb=" CG1 ILE X 506 " model vdw 2.214 3.440 nonbonded pdb=" OH TYR 5 62 " pdb=" O PHE 6 146 " model vdw 2.223 2.440 ... (remaining 456334 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: 4.380 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: 0.030 Extract box with map and model: 23.470 Check model and map are aligned: 0.600 Set scattering table: 0.380 Process input model: 115.550 Find NCS groups from input model: 2.630 Set up NCS constraints: 0.330 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:2.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 149.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7386 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 : 0.011 0.124 54685 Z= 0.691 Angle : 1.021 19.714 74157 Z= 0.573 Chirality : 0.061 0.543 8689 Planarity : 0.008 0.083 9508 Dihedral : 15.175 166.287 19938 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 6.06 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.71 % Favored : 94.02 % Rotamer: Outliers : 0.60 % Allowed : 10.82 % Favored : 88.58 % Cbeta Deviations : 0.02 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.34 % Twisted General : 0.12 % 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: -4.05 (0.08), residues: 7036 helix: -2.97 (0.06), residues: 3826 sheet: -1.65 (0.20), residues: 604 loop : -2.16 (0.11), residues: 2606 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRP Z 141 HIS 0.010 0.002 HIS 7 123 PHE 0.033 0.003 PHE Z 486 TYR 0.032 0.003 TYR 2 180 ARG 0.010 0.001 ARG V 146 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1243 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 1209 time to evaluate : 4.656 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: 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: 1 383 ILE cc_start: 0.9133 (mm) cc_final: 0.8764 (mt) REVERT: 1 441 PHE cc_start: 0.7683 (m-80) cc_final: 0.7278 (m-10) REVERT: 1 496 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7781 (mt-10) REVERT: 2 382 VAL cc_start: 0.8476 (t) cc_final: 0.8218 (t) REVERT: 4 139 ASN cc_start: 0.7496 (m-40) cc_final: 0.7067 (t0) REVERT: 6 37 LYS cc_start: 0.8263 (ttpp) cc_final: 0.7983 (tttp) REVERT: 7 99 GLU cc_start: 0.7200 (mt-10) cc_final: 0.6994 (mt-10) REVERT: 7 142 GLU cc_start: 0.8230 (mt-10) cc_final: 0.7971 (mt-10) REVERT: 8 60 ILE cc_start: 0.9126 (mm) cc_final: 0.8878 (mt) REVERT: 8 70 LYS cc_start: 0.8901 (tttm) cc_final: 0.7237 (mmtt) REVERT: 9 35 GLN cc_start: 0.7899 (mm110) cc_final: 0.7547 (mt0) REVERT: 9 74 GLU cc_start: 0.6808 (mp0) cc_final: 0.6247 (mp0) REVERT: 9 94 LYS cc_start: 0.7380 (tptt) cc_final: 0.7116 (tttp) REVERT: B 123 LEU cc_start: 0.6634 (tp) cc_final: 0.6190 (mt) REVERT: C 81 MET cc_start: 0.8247 (ttp) cc_final: 0.8046 (ttp) REVERT: I 61 MET cc_start: 0.5833 (mtm) cc_final: 0.5595 (mtm) REVERT: M 203 LYS cc_start: 0.7559 (ptpt) cc_final: 0.6263 (mmtt) REVERT: M 243 ASN cc_start: 0.8396 (m-40) cc_final: 0.8003 (m110) REVERT: P 68 ASP cc_start: 0.8040 (m-30) cc_final: 0.7519 (t70) REVERT: P 135 LEU cc_start: 0.8522 (mt) cc_final: 0.8320 (mt) REVERT: P 190 ILE cc_start: 0.7644 (mm) cc_final: 0.7298 (mt) REVERT: P 220 ASN cc_start: 0.8563 (m110) cc_final: 0.8351 (m-40) REVERT: S 122 TYR cc_start: 0.5516 (m-80) cc_final: 0.5174 (m-80) REVERT: S 271 MET cc_start: 0.7871 (ttp) cc_final: 0.7614 (ttm) REVERT: T 551 LYS cc_start: 0.7376 (ptmt) cc_final: 0.7116 (tttm) REVERT: U 57 TYR cc_start: 0.7396 (p90) cc_final: 0.7157 (p90) REVERT: V 73 TRP cc_start: 0.7333 (m-10) cc_final: 0.6965 (m-10) REVERT: V 210 ASP cc_start: 0.7233 (m-30) cc_final: 0.6939 (m-30) REVERT: V 409 GLU cc_start: 0.6876 (tp30) cc_final: 0.5942 (tp30) REVERT: V 489 PHE cc_start: 0.6458 (m-80) cc_final: 0.6138 (m-10) REVERT: X 325 ILE cc_start: 0.8122 (OUTLIER) cc_final: 0.7893 (mt) REVERT: Y 367 SER cc_start: 0.8119 (m) cc_final: 0.7794 (p) REVERT: Y 401 ARG cc_start: 0.7176 (mmm160) cc_final: 0.6644 (mmt-90) REVERT: Z 62 SER cc_start: 0.8771 (t) cc_final: 0.8550 (p) REVERT: Z 187 VAL cc_start: 0.7365 (m) cc_final: 0.7131 (t) REVERT: Z 263 LEU cc_start: 0.7912 (mt) cc_final: 0.7275 (mt) outliers start: 34 outliers final: 12 residues processed: 1232 average time/residue: 0.5501 time to fit residues: 1102.4210 Evaluate side-chains 686 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 673 time to evaluate : 4.616 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 389 THR Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain V residue 332 VAL Chi-restraints excluded: chain X residue 325 ILE Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 280 VAL Chi-restraints excluded: chain Y residue 326 THR Chi-restraints excluded: chain Z residue 159 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 589 optimal weight: 0.9990 chunk 529 optimal weight: 10.0000 chunk 293 optimal weight: 0.9990 chunk 180 optimal weight: 0.6980 chunk 356 optimal weight: 3.9990 chunk 282 optimal weight: 0.8980 chunk 547 optimal weight: 1.9990 chunk 211 optimal weight: 0.8980 chunk 332 optimal weight: 1.9990 chunk 407 optimal weight: 0.8980 chunk 633 optimal weight: 3.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 44 ASN 1 100 GLN 1 101 ASN 1 316 ASN ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1 423 ASN 1 482 ASN 1 587 ASN 2 68 ASN 2 122 ASN 2 243 GLN 3 97 ASN 3 179 GLN 3 206 ASN 3 309 ASN 3 319 GLN 4 240 GLN ** 4 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 107 ASN 5 117 GLN 6 40 ASN 6 74 GLN 7 98 ASN 7 123 HIS 7 170 HIS 7 184 ASN 8 26 HIS 8 89 HIS 9 41 HIS A 92 ASN A 98 GLN B 98 GLN ** C 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 98 GLN F 94 ASN F 98 GLN G 98 GLN J 98 GLN M 108 ASN M 163 ASN P 65 ASN P 220 ASN P 223 ASN Q 29 ASN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 73 ASN ** R 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 GLN S 96 ASN S 156 GLN S 174 GLN S 185 HIS S 262 ASN S 297 GLN T 64 GLN T 134 ASN T 196 GLN T 461 GLN T 471 GLN T 497 GLN T 527 GLN ** U 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 134 ASN U 248 GLN U 278 GLN U 319 HIS U 386 GLN U 441 GLN U 488 GLN V 196 GLN ** V 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 242 GLN V 264 GLN ** V 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 539 ASN X 199 ASN X 278 GLN X 390 ASN X 398 ASN Y 78 GLN Y 83 ASN Y 132 GLN Y 174 GLN Z 42 GLN Z 78 GLN Z 198 ASN Z 199 ASN Z 241 ASN ** Z 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 278 GLN Z 311 GLN ** Z 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 398 ASN Z 404 GLN Z 440 GLN Total number of N/Q/H flips: 85 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7410 moved from start: 0.2155 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 54685 Z= 0.175 Angle : 0.570 9.372 74157 Z= 0.297 Chirality : 0.041 0.327 8689 Planarity : 0.005 0.066 9508 Dihedral : 6.435 120.928 7686 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 11.16 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.65 % Favored : 96.16 % Rotamer: Outliers : 2.34 % Allowed : 16.46 % Favored : 81.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -2.08 (0.09), residues: 7036 helix: -1.16 (0.08), residues: 3849 sheet: -1.00 (0.21), residues: 591 loop : -1.57 (0.11), residues: 2596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP 9 73 HIS 0.005 0.001 HIS V 241 PHE 0.029 0.001 PHE D 116 TYR 0.022 0.001 TYR 4 211 ARG 0.006 0.000 ARG V 496 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 976 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 844 time to evaluate : 4.713 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: symmetry clash revert: symmetry clash REVERT: 1 112 ASP cc_start: 0.8483 (m-30) cc_final: 0.8200 (m-30) REVERT: 1 383 ILE cc_start: 0.8998 (mm) cc_final: 0.8688 (mt) REVERT: 1 441 PHE cc_start: 0.7724 (m-80) cc_final: 0.7498 (m-10) REVERT: 4 18 LYS cc_start: 0.8118 (mttm) cc_final: 0.7867 (mmtm) REVERT: 5 109 GLN cc_start: 0.8196 (mm-40) cc_final: 0.7698 (mm-40) REVERT: 6 144 LYS cc_start: 0.8473 (mmtm) cc_final: 0.8162 (mmmm) REVERT: 7 99 GLU cc_start: 0.7134 (mt-10) cc_final: 0.6899 (mt-10) REVERT: 7 135 ASP cc_start: 0.8229 (m-30) cc_final: 0.7975 (m-30) REVERT: 8 60 ILE cc_start: 0.9081 (mm) cc_final: 0.8723 (mt) REVERT: 8 70 LYS cc_start: 0.8872 (tttm) cc_final: 0.7238 (mmtt) REVERT: 9 12 GLU cc_start: 0.8870 (tm-30) cc_final: 0.7969 (tm-30) REVERT: 9 35 GLN cc_start: 0.7717 (mm110) cc_final: 0.7427 (mt0) REVERT: D 116 PHE cc_start: 0.6860 (m-80) cc_final: 0.6344 (m-80) REVERT: G 119 LEU cc_start: 0.6910 (pp) cc_final: 0.6418 (mt) REVERT: H 95 ILE cc_start: 0.4568 (OUTLIER) cc_final: 0.4033 (tt) REVERT: I 95 ILE cc_start: 0.5226 (OUTLIER) cc_final: 0.4753 (mm) REVERT: J 81 MET cc_start: 0.6850 (ttp) cc_final: 0.6589 (ttp) REVERT: M 203 LYS cc_start: 0.7135 (ptpt) cc_final: 0.5909 (mmtt) REVERT: M 259 LEU cc_start: 0.9244 (mt) cc_final: 0.8945 (mt) REVERT: P 68 ASP cc_start: 0.7817 (m-30) cc_final: 0.6830 (t70) REVERT: P 135 LEU cc_start: 0.8391 (mt) cc_final: 0.8179 (mt) REVERT: S 58 LYS cc_start: 0.8337 (tttt) cc_final: 0.8071 (tppt) REVERT: S 271 MET cc_start: 0.7987 (ttp) cc_final: 0.7737 (ttm) REVERT: T 76 SER cc_start: 0.8334 (m) cc_final: 0.7981 (t) REVERT: T 98 TYR cc_start: 0.7035 (t80) cc_final: 0.6126 (t80) REVERT: T 421 LEU cc_start: 0.8078 (tp) cc_final: 0.7746 (tp) REVERT: T 551 LYS cc_start: 0.7409 (ptmt) cc_final: 0.7124 (tttm) REVERT: U 487 LYS cc_start: 0.7248 (OUTLIER) cc_final: 0.6919 (tptm) REVERT: V 49 ARG cc_start: 0.6187 (mmt180) cc_final: 0.5818 (mmt-90) REVERT: V 357 LEU cc_start: 0.9043 (tp) cc_final: 0.8804 (tt) REVERT: V 439 MET cc_start: 0.8551 (tpt) cc_final: 0.7874 (tpt) REVERT: V 452 GLN cc_start: 0.7868 (mm-40) cc_final: 0.7594 (mm-40) REVERT: V 511 LYS cc_start: 0.7744 (tptp) cc_final: 0.7380 (tttp) REVERT: X 215 GLU cc_start: 0.6233 (OUTLIER) cc_final: 0.5995 (mp0) REVERT: Y 80 MET cc_start: 0.8284 (tpt) cc_final: 0.8059 (mmp) REVERT: Y 90 MET cc_start: 0.7487 (mmm) cc_final: 0.7270 (mmm) REVERT: Y 385 ARG cc_start: 0.7403 (tpp80) cc_final: 0.6364 (ttm-80) REVERT: Y 424 GLU cc_start: 0.5520 (pt0) cc_final: 0.5007 (tm-30) REVERT: Y 488 MET cc_start: 0.7399 (mmt) cc_final: 0.6728 (mmt) REVERT: Y 502 MET cc_start: 0.7450 (ptp) cc_final: 0.6803 (ptp) REVERT: Y 506 ILE cc_start: 0.5876 (mm) cc_final: 0.5651 (pt) REVERT: Z 62 SER cc_start: 0.8792 (t) cc_final: 0.8452 (p) REVERT: Z 263 LEU cc_start: 0.7707 (mt) cc_final: 0.7077 (mt) REVERT: Z 484 MET cc_start: 0.7350 (mpp) cc_final: 0.6602 (mmt) REVERT: Z 530 LEU cc_start: 0.7481 (mt) cc_final: 0.6966 (mt) outliers start: 132 outliers final: 73 residues processed: 930 average time/residue: 0.5175 time to fit residues: 807.5782 Evaluate side-chains 726 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 649 time to evaluate : 4.616 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 55 LEU Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 0 residue 77 SER Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 549 ASP Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 380 GLN Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 4 residue 168 LYS Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 61 ILE Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 121 VAL Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 126 PHE Chi-restraints excluded: chain D residue 84 SER Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 84 LEU Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 204 THR Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 473 VAL Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 186 GLU Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 204 THR Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 278 GLN Chi-restraints excluded: chain U residue 285 THR Chi-restraints excluded: chain U residue 311 GLU Chi-restraints excluded: chain U residue 454 ARG Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 354 VAL Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 215 GLU Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 390 ASN Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 362 THR Chi-restraints excluded: chain Z residue 162 THR Chi-restraints excluded: chain Z residue 228 ILE Chi-restraints excluded: chain Z residue 326 THR Chi-restraints excluded: chain Z residue 359 ASP Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 559 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 352 optimal weight: 0.3980 chunk 196 optimal weight: 0.6980 chunk 527 optimal weight: 9.9990 chunk 431 optimal weight: 9.9990 chunk 174 optimal weight: 4.9990 chunk 635 optimal weight: 4.9990 chunk 685 optimal weight: 7.9990 chunk 565 optimal weight: 4.9990 chunk 629 optimal weight: 5.9990 chunk 216 optimal weight: 8.9990 chunk 509 optimal weight: 7.9990 overall best weight: 3.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 59 GLN 3 164 ASN 4 111 GLN ** 4 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 5 59 ASN 5 82 HIS 6 74 GLN A 92 ASN B 87 ASN C 87 ASN F 98 GLN G 98 GLN M 108 ASN M 243 ASN P 84 HIS P 148 HIS Q 29 ASN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 66 HIS S 96 ASN S 174 GLN S 186 ASN ** T 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 278 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 441 GLN ** U 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 64 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 152 ASN ** V 241 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 248 GLN V 358 HIS ** V 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 144 HIS X 157 GLN ** X 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 388 ASN X 390 ASN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 322 GLN Z 337 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7554 moved from start: 0.2733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 54685 Z= 0.345 Angle : 0.644 11.553 74157 Z= 0.330 Chirality : 0.045 0.214 8689 Planarity : 0.005 0.061 9508 Dihedral : 6.365 100.024 7675 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.02 % Favored : 94.81 % Rotamer: Outliers : 3.75 % Allowed : 18.42 % Favored : 77.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -1.42 (0.10), residues: 7036 helix: -0.61 (0.08), residues: 3832 sheet: -0.82 (0.22), residues: 584 loop : -1.27 (0.12), residues: 2620 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP 4 206 HIS 0.013 0.001 HIS T 241 PHE 0.025 0.002 PHE P 122 TYR 0.031 0.002 TYR 4 211 ARG 0.005 0.001 ARG T 227 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 905 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 694 time to evaluate : 4.921 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: 1 112 ASP cc_start: 0.8515 (m-30) cc_final: 0.8264 (m-30) REVERT: 1 383 ILE cc_start: 0.9051 (mm) cc_final: 0.8783 (mt) REVERT: 1 496 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7658 (mt-10) REVERT: 2 140 ILE cc_start: 0.7930 (OUTLIER) cc_final: 0.7516 (mt) REVERT: 4 18 LYS cc_start: 0.8198 (mttm) cc_final: 0.7924 (mmtm) REVERT: 6 37 LYS cc_start: 0.8317 (ttpp) cc_final: 0.7995 (tttp) REVERT: 6 146 PHE cc_start: 0.9112 (OUTLIER) cc_final: 0.8077 (t80) REVERT: 7 135 ASP cc_start: 0.8302 (m-30) cc_final: 0.7983 (m-30) REVERT: 8 60 ILE cc_start: 0.9053 (mm) cc_final: 0.8801 (mt) REVERT: 8 70 LYS cc_start: 0.8876 (tttm) cc_final: 0.7275 (mmtt) REVERT: 9 12 GLU cc_start: 0.8932 (tm-30) cc_final: 0.7900 (tm-30) REVERT: 9 35 GLN cc_start: 0.7820 (mm110) cc_final: 0.7459 (mt0) REVERT: 9 74 GLU cc_start: 0.6871 (mp0) cc_final: 0.6313 (mp0) REVERT: D 116 PHE cc_start: 0.7061 (m-80) cc_final: 0.6447 (m-80) REVERT: G 119 LEU cc_start: 0.7324 (pp) cc_final: 0.6907 (mt) REVERT: H 78 LEU cc_start: 0.7297 (OUTLIER) cc_final: 0.7042 (mp) REVERT: H 95 ILE cc_start: 0.4642 (OUTLIER) cc_final: 0.4030 (tt) REVERT: J 81 MET cc_start: 0.7017 (ttp) cc_final: 0.6721 (ttp) REVERT: M 203 LYS cc_start: 0.7372 (ptpt) cc_final: 0.6144 (mmtt) REVERT: M 243 ASN cc_start: 0.8387 (m-40) cc_final: 0.8081 (m110) REVERT: M 259 LEU cc_start: 0.9265 (mt) cc_final: 0.8919 (mt) REVERT: P 68 ASP cc_start: 0.8068 (m-30) cc_final: 0.7342 (t70) REVERT: T 76 SER cc_start: 0.8366 (m) cc_final: 0.7993 (t) REVERT: U 185 VAL cc_start: 0.8016 (OUTLIER) cc_final: 0.7700 (p) REVERT: U 474 LEU cc_start: 0.8013 (tt) cc_final: 0.7812 (mp) REVERT: U 487 LYS cc_start: 0.7398 (OUTLIER) cc_final: 0.7089 (tptm) REVERT: V 49 ARG cc_start: 0.6308 (mmt180) cc_final: 0.6013 (mmt-90) REVERT: V 439 MET cc_start: 0.8635 (tpt) cc_final: 0.7822 (tpt) REVERT: X 204 HIS cc_start: 0.3925 (t-90) cc_final: 0.3667 (t70) REVERT: X 215 GLU cc_start: 0.6397 (OUTLIER) cc_final: 0.6154 (mp0) REVERT: Y 90 MET cc_start: 0.7927 (mmm) cc_final: 0.7504 (mmm) REVERT: Y 193 ILE cc_start: 0.7492 (tp) cc_final: 0.7230 (tp) REVERT: Y 195 GLU cc_start: 0.6452 (tp30) cc_final: 0.6125 (tp30) REVERT: Y 386 MET cc_start: 0.7960 (mmm) cc_final: 0.7692 (mmm) REVERT: Y 401 ARG cc_start: 0.7662 (mmm160) cc_final: 0.7255 (mmt180) REVERT: Y 422 MET cc_start: 0.6069 (ttp) cc_final: 0.5209 (tmm) REVERT: Y 424 GLU cc_start: 0.5678 (pt0) cc_final: 0.5099 (tp30) REVERT: Y 501 LYS cc_start: 0.7357 (tttt) cc_final: 0.6517 (mmtt) REVERT: Y 502 MET cc_start: 0.7526 (ptp) cc_final: 0.6904 (ptp) REVERT: Y 506 ILE cc_start: 0.6025 (mm) cc_final: 0.5775 (pt) REVERT: Z 227 MET cc_start: 0.6174 (mtp) cc_final: 0.5890 (mtt) REVERT: Z 484 MET cc_start: 0.7573 (mpp) cc_final: 0.6942 (mmt) REVERT: Z 488 MET cc_start: 0.7359 (mtp) cc_final: 0.7028 (mmm) REVERT: Z 530 LEU cc_start: 0.7698 (mt) cc_final: 0.7152 (mt) outliers start: 211 outliers final: 143 residues processed: 857 average time/residue: 0.5040 time to fit residues: 740.4040 Evaluate side-chains 771 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 621 time to evaluate : 4.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 4 SER Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 55 LEU Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 0 residue 77 SER Chi-restraints excluded: chain 1 residue 219 LYS Chi-restraints excluded: chain 1 residue 263 LEU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 549 ASP Chi-restraints excluded: chain 1 residue 606 ASN Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 152 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 293 THR Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 240 VAL Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 4 residue 292 VAL Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 61 ILE Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 SER Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain B residue 121 VAL Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain E residue 62 VAL Chi-restraints excluded: chain E residue 66 CYS Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 121 VAL Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 155 VAL Chi-restraints excluded: chain S residue 72 GLN Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 206 THR Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 192 ILE Chi-restraints excluded: chain T residue 204 THR Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 288 VAL Chi-restraints excluded: chain T residue 291 THR Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 470 THR Chi-restraints excluded: chain T residue 473 VAL Chi-restraints excluded: chain T residue 505 THR Chi-restraints excluded: chain T residue 513 ARG Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 549 HIS Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 58 LEU Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 278 GLN Chi-restraints excluded: chain U residue 285 THR Chi-restraints excluded: chain U residue 311 GLU Chi-restraints excluded: chain U residue 383 ILE Chi-restraints excluded: chain U residue 450 LEU Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 62 VAL Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 178 THR Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 288 VAL Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 354 VAL Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 559 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 50 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 85 VAL Chi-restraints excluded: chain X residue 93 THR Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 215 GLU Chi-restraints excluded: chain X residue 247 VAL Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 388 ASN Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 187 VAL Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 417 ILE Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 228 ILE Chi-restraints excluded: chain Z residue 284 VAL Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 326 THR Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 548 ASP Chi-restraints excluded: chain Z residue 559 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 627 optimal weight: 0.8980 chunk 477 optimal weight: 8.9990 chunk 329 optimal weight: 2.9990 chunk 70 optimal weight: 3.9990 chunk 303 optimal weight: 6.9990 chunk 426 optimal weight: 0.7980 chunk 637 optimal weight: 10.0000 chunk 674 optimal weight: 6.9990 chunk 332 optimal weight: 5.9990 chunk 603 optimal weight: 5.9990 chunk 181 optimal weight: 4.9990 overall best weight: 2.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 ASN G 98 GLN M 108 ASN Q 29 ASN Q 43 GLN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 96 ASN T 83 HIS ** T 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 278 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 64 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 152 ASN ** V 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 157 GLN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 204 HIS Y 278 GLN ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 132 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7558 moved from start: 0.3109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.085 54685 Z= 0.295 Angle : 0.604 11.974 74157 Z= 0.308 Chirality : 0.043 0.191 8689 Planarity : 0.005 0.058 9508 Dihedral : 6.047 97.719 7672 Min Nonbonded Distance : 1.877 Molprobity Statistics. All-atom Clashscore : 12.65 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.62 % Favored : 95.22 % Rotamer: Outliers : 4.39 % Allowed : 19.82 % Favored : 75.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -1.04 (0.10), residues: 7036 helix: -0.26 (0.08), residues: 3821 sheet: -0.89 (0.22), residues: 570 loop : -1.09 (0.12), residues: 2645 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 4 206 HIS 0.008 0.001 HIS V 549 PHE 0.034 0.002 PHE X 486 TYR 0.029 0.002 TYR 2 249 ARG 0.004 0.000 ARG T 266 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 919 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 672 time to evaluate : 4.649 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: 1 112 ASP cc_start: 0.8563 (m-30) cc_final: 0.8330 (m-30) REVERT: 1 383 ILE cc_start: 0.9013 (mm) cc_final: 0.8737 (mt) REVERT: 1 496 GLU cc_start: 0.8001 (mt-10) cc_final: 0.7724 (mt-10) REVERT: 2 249 TYR cc_start: 0.8023 (t80) cc_final: 0.7781 (t80) REVERT: 4 18 LYS cc_start: 0.8118 (mttm) cc_final: 0.7836 (mmtm) REVERT: 5 11 GLU cc_start: 0.7639 (mt-10) cc_final: 0.7378 (mt-10) REVERT: 6 37 LYS cc_start: 0.8319 (ttpp) cc_final: 0.7981 (tttp) REVERT: 6 146 PHE cc_start: 0.9117 (OUTLIER) cc_final: 0.8251 (t80) REVERT: 7 135 ASP cc_start: 0.8277 (m-30) cc_final: 0.7966 (m-30) REVERT: 8 60 ILE cc_start: 0.9047 (mm) cc_final: 0.8629 (mt) REVERT: 8 70 LYS cc_start: 0.8860 (tttm) cc_final: 0.7247 (mmtt) REVERT: 9 35 GLN cc_start: 0.7720 (mm110) cc_final: 0.7390 (mt0) REVERT: 9 95 LYS cc_start: 0.6564 (pttp) cc_final: 0.6307 (pttp) REVERT: D 116 PHE cc_start: 0.7166 (m-80) cc_final: 0.6728 (m-80) REVERT: E 61 MET cc_start: 0.5841 (ttm) cc_final: 0.5629 (ttm) REVERT: E 81 MET cc_start: 0.6335 (tmm) cc_final: 0.5970 (ttp) REVERT: F 95 ILE cc_start: 0.4991 (OUTLIER) cc_final: 0.4516 (mm) REVERT: G 56 LEU cc_start: 0.4262 (OUTLIER) cc_final: 0.3635 (mm) REVERT: G 92 ASN cc_start: 0.8349 (OUTLIER) cc_final: 0.8070 (p0) REVERT: G 119 LEU cc_start: 0.7441 (pp) cc_final: 0.7041 (mt) REVERT: H 95 ILE cc_start: 0.4460 (OUTLIER) cc_final: 0.3814 (tt) REVERT: I 95 ILE cc_start: 0.5337 (OUTLIER) cc_final: 0.4897 (mm) REVERT: J 81 MET cc_start: 0.6999 (ttp) cc_final: 0.6726 (ttp) REVERT: M 203 LYS cc_start: 0.7304 (ptpt) cc_final: 0.6075 (mmmt) REVERT: M 243 ASN cc_start: 0.8256 (m-40) cc_final: 0.8004 (m110) REVERT: M 259 LEU cc_start: 0.9255 (mt) cc_final: 0.8923 (mt) REVERT: P 68 ASP cc_start: 0.8148 (m-30) cc_final: 0.7491 (t70) REVERT: P 209 MET cc_start: 0.8433 (mmm) cc_final: 0.8217 (mmp) REVERT: Q 9 TYR cc_start: 0.7917 (p90) cc_final: 0.7419 (p90) REVERT: S 183 ILE cc_start: 0.6368 (OUTLIER) cc_final: 0.5983 (mm) REVERT: S 234 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7482 (tm-30) REVERT: T 76 SER cc_start: 0.8351 (m) cc_final: 0.8029 (t) REVERT: U 185 VAL cc_start: 0.8068 (OUTLIER) cc_final: 0.7726 (p) REVERT: U 425 LEU cc_start: 0.7682 (mt) cc_final: 0.7465 (mt) REVERT: U 487 LYS cc_start: 0.7499 (OUTLIER) cc_final: 0.7049 (tptm) REVERT: V 439 MET cc_start: 0.8645 (tpt) cc_final: 0.8437 (tpt) REVERT: X 215 GLU cc_start: 0.6279 (OUTLIER) cc_final: 0.6045 (mp0) REVERT: X 251 MET cc_start: 0.6668 (ptp) cc_final: 0.6361 (ptp) REVERT: Y 90 MET cc_start: 0.7877 (mmm) cc_final: 0.7579 (mmm) REVERT: Y 195 GLU cc_start: 0.6319 (tp30) cc_final: 0.5997 (tp30) REVERT: Y 401 ARG cc_start: 0.7439 (mmm160) cc_final: 0.7029 (mmt180) REVERT: Y 488 MET cc_start: 0.7592 (mmt) cc_final: 0.6943 (mmt) REVERT: Y 501 LYS cc_start: 0.7593 (tttt) cc_final: 0.6665 (mmtt) REVERT: Y 502 MET cc_start: 0.7589 (ptp) cc_final: 0.7059 (ptp) REVERT: Z 484 MET cc_start: 0.7627 (mpp) cc_final: 0.6840 (mmt) REVERT: Z 488 MET cc_start: 0.7360 (mtp) cc_final: 0.7034 (mmm) REVERT: Z 530 LEU cc_start: 0.7684 (mt) cc_final: 0.7196 (mt) outliers start: 247 outliers final: 178 residues processed: 867 average time/residue: 0.5312 time to fit residues: 801.9456 Evaluate side-chains 805 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 616 time to evaluate : 5.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 4 SER Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 0 residue 77 SER Chi-restraints excluded: chain 1 residue 263 LEU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 549 ASP Chi-restraints excluded: chain 1 residue 606 ASN Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 152 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 229 VAL Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 293 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 203 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 4 residue 292 VAL Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 61 ILE Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 SER Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain B residue 121 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain E residue 66 CYS Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 123 LEU Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 109 LEU Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 36 VAL Chi-restraints excluded: chain R residue 155 VAL Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 72 GLN Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 183 ILE Chi-restraints excluded: chain S residue 202 SER Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 234 GLU Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 115 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 204 THR Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 240 ILE Chi-restraints excluded: chain T residue 272 LEU Chi-restraints excluded: chain T residue 291 THR Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 448 LEU Chi-restraints excluded: chain T residue 473 VAL Chi-restraints excluded: chain T residue 513 ARG Chi-restraints excluded: chain T residue 518 VAL Chi-restraints excluded: chain T residue 524 VAL Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 549 HIS Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 77 TYR Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 278 GLN Chi-restraints excluded: chain U residue 285 THR Chi-restraints excluded: chain U residue 311 GLU Chi-restraints excluded: chain U residue 383 ILE Chi-restraints excluded: chain U residue 385 THR Chi-restraints excluded: chain U residue 450 LEU Chi-restraints excluded: chain U residue 473 VAL Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain U residue 518 VAL Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 178 THR Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 354 VAL Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 517 ILE Chi-restraints excluded: chain V residue 559 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 215 GLU Chi-restraints excluded: chain X residue 228 ILE Chi-restraints excluded: chain X residue 280 VAL Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 187 VAL Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 204 HIS Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 335 SER Chi-restraints excluded: chain Y residue 417 ILE Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 228 ILE Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 415 ASP Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Chi-restraints excluded: chain Z residue 486 PHE Chi-restraints excluded: chain Z residue 502 MET Chi-restraints excluded: chain Z residue 559 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 561 optimal weight: 4.9990 chunk 382 optimal weight: 0.9990 chunk 9 optimal weight: 1.9990 chunk 502 optimal weight: 3.9990 chunk 278 optimal weight: 9.9990 chunk 575 optimal weight: 5.9990 chunk 466 optimal weight: 6.9990 chunk 0 optimal weight: 2.9990 chunk 344 optimal weight: 0.5980 chunk 605 optimal weight: 0.8980 chunk 170 optimal weight: 0.8980 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 4 95 GLN A 92 ASN F 98 GLN G 98 GLN Q 29 ASN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 134 ASN ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 278 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 174 GLN ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 ASN ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7498 moved from start: 0.3333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 54685 Z= 0.174 Angle : 0.541 10.512 74157 Z= 0.275 Chirality : 0.041 0.416 8689 Planarity : 0.004 0.054 9508 Dihedral : 5.609 92.686 7672 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.05 % Favored : 95.79 % Rotamer: Outliers : 3.45 % Allowed : 21.17 % Favored : 75.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -0.61 (0.10), residues: 7036 helix: 0.12 (0.09), residues: 3834 sheet: -0.78 (0.22), residues: 571 loop : -0.95 (0.12), residues: 2631 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 9 73 HIS 0.026 0.001 HIS Y 204 PHE 0.029 0.001 PHE X 486 TYR 0.027 0.001 TYR S 256 ARG 0.004 0.000 ARG T 266 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 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: 194 poor density : 674 time to evaluate : 4.765 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: 1 112 ASP cc_start: 0.8512 (m-30) cc_final: 0.8255 (m-30) REVERT: 1 195 LYS cc_start: 0.7316 (tptt) cc_final: 0.6895 (tttm) REVERT: 1 383 ILE cc_start: 0.8967 (mm) cc_final: 0.8665 (mt) REVERT: 1 412 LEU cc_start: 0.8766 (tp) cc_final: 0.8524 (tt) REVERT: 1 496 GLU cc_start: 0.7924 (mt-10) cc_final: 0.7660 (mt-10) REVERT: 1 504 ASP cc_start: 0.8498 (OUTLIER) cc_final: 0.8287 (t0) REVERT: 2 94 LEU cc_start: 0.7766 (OUTLIER) cc_final: 0.7395 (mp) REVERT: 2 140 ILE cc_start: 0.7831 (OUTLIER) cc_final: 0.7462 (mt) REVERT: 2 249 TYR cc_start: 0.7906 (t80) cc_final: 0.7631 (t80) REVERT: 5 11 GLU cc_start: 0.7660 (mt-10) cc_final: 0.7424 (mt-10) REVERT: 6 28 GLU cc_start: 0.6506 (tt0) cc_final: 0.5754 (pp20) REVERT: 6 146 PHE cc_start: 0.9065 (OUTLIER) cc_final: 0.8159 (t80) REVERT: 7 99 GLU cc_start: 0.7284 (mt-10) cc_final: 0.7041 (mt-10) REVERT: 7 135 ASP cc_start: 0.8233 (m-30) cc_final: 0.7939 (m-30) REVERT: 8 60 ILE cc_start: 0.9034 (mm) cc_final: 0.8610 (mt) REVERT: 8 70 LYS cc_start: 0.8862 (tttm) cc_final: 0.7233 (mmtt) REVERT: 9 95 LYS cc_start: 0.6574 (pttp) cc_final: 0.6312 (pttp) REVERT: A 104 LEU cc_start: 0.6581 (OUTLIER) cc_final: 0.6216 (tp) REVERT: D 116 PHE cc_start: 0.6978 (m-80) cc_final: 0.6538 (m-80) REVERT: E 81 MET cc_start: 0.6431 (tmm) cc_final: 0.5956 (ttp) REVERT: F 95 ILE cc_start: 0.5116 (OUTLIER) cc_final: 0.4612 (mm) REVERT: G 56 LEU cc_start: 0.3883 (OUTLIER) cc_final: 0.3308 (mm) REVERT: G 92 ASN cc_start: 0.8218 (OUTLIER) cc_final: 0.7966 (p0) REVERT: H 78 LEU cc_start: 0.7207 (OUTLIER) cc_final: 0.6906 (mp) REVERT: H 94 ASN cc_start: 0.6560 (m110) cc_final: 0.6337 (m-40) REVERT: H 95 ILE cc_start: 0.4487 (OUTLIER) cc_final: 0.3914 (tt) REVERT: I 95 ILE cc_start: 0.5306 (OUTLIER) cc_final: 0.4892 (mm) REVERT: J 81 MET cc_start: 0.6883 (ttp) cc_final: 0.6612 (ttp) REVERT: M 203 LYS cc_start: 0.7040 (ptpt) cc_final: 0.5839 (mmmt) REVERT: M 243 ASN cc_start: 0.8148 (m-40) cc_final: 0.7907 (m110) REVERT: M 259 LEU cc_start: 0.9207 (mt) cc_final: 0.8915 (mt) REVERT: P 68 ASP cc_start: 0.8131 (m-30) cc_final: 0.7382 (t70) REVERT: Q 9 TYR cc_start: 0.7754 (p90) cc_final: 0.7056 (p90) REVERT: S 274 MET cc_start: 0.7496 (mmp) cc_final: 0.7176 (mmp) REVERT: U 185 VAL cc_start: 0.8082 (OUTLIER) cc_final: 0.7784 (p) REVERT: U 425 LEU cc_start: 0.7655 (mt) cc_final: 0.7445 (mt) REVERT: U 487 LYS cc_start: 0.7499 (OUTLIER) cc_final: 0.6995 (tptm) REVERT: X 251 MET cc_start: 0.6536 (ptp) cc_final: 0.6124 (ptp) REVERT: X 296 GLU cc_start: 0.5964 (mt-10) cc_final: 0.5692 (mt-10) REVERT: Y 90 MET cc_start: 0.7864 (OUTLIER) cc_final: 0.7576 (mmm) REVERT: Y 250 GLN cc_start: 0.7726 (mp10) cc_final: 0.7419 (mp10) REVERT: Y 488 MET cc_start: 0.7514 (mmt) cc_final: 0.6904 (mmt) REVERT: Y 502 MET cc_start: 0.7593 (ptp) cc_final: 0.7110 (ptp) REVERT: Y 506 ILE cc_start: 0.6073 (mm) cc_final: 0.5809 (tp) REVERT: Z 484 MET cc_start: 0.7479 (mpp) cc_final: 0.6774 (mmt) REVERT: Z 530 LEU cc_start: 0.7608 (mt) cc_final: 0.7153 (mt) outliers start: 194 outliers final: 133 residues processed: 830 average time/residue: 0.4965 time to fit residues: 717.1607 Evaluate side-chains 742 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 595 time to evaluate : 4.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 59 ASP Chi-restraints excluded: chain 0 residue 77 SER Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 444 LEU Chi-restraints excluded: chain 1 residue 504 ASP Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 108 GLU Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 37 LEU Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 SER Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain B residue 121 VAL Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 98 GLN Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 115 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 204 THR Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 244 ASN Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 473 VAL Chi-restraints excluded: chain T residue 518 VAL Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 77 TYR Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 206 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 224 ILE Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 278 GLN Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 559 LEU Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 125 ILE Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 90 MET Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 198 ASN Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 280 VAL Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Chi-restraints excluded: chain Z residue 521 LEU Chi-restraints excluded: chain Z residue 559 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 226 optimal weight: 0.2980 chunk 607 optimal weight: 8.9990 chunk 133 optimal weight: 1.9990 chunk 396 optimal weight: 4.9990 chunk 166 optimal weight: 1.9990 chunk 675 optimal weight: 8.9990 chunk 560 optimal weight: 3.9990 chunk 312 optimal weight: 0.9990 chunk 56 optimal weight: 3.9990 chunk 223 optimal weight: 5.9990 chunk 354 optimal weight: 3.9990 overall best weight: 1.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 29 ASN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 278 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 174 GLN ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 440 GLN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 ASN Y 204 HIS ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7529 moved from start: 0.3477 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 54685 Z= 0.224 Angle : 0.559 10.545 74157 Z= 0.283 Chirality : 0.042 0.318 8689 Planarity : 0.004 0.056 9508 Dihedral : 5.572 93.253 7672 Min Nonbonded Distance : 1.889 Molprobity Statistics. All-atom Clashscore : 11.97 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.60 % Favored : 95.24 % Rotamer: Outliers : 4.10 % Allowed : 21.08 % Favored : 74.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -0.43 (0.10), residues: 7036 helix: 0.27 (0.09), residues: 3829 sheet: -0.70 (0.22), residues: 585 loop : -0.86 (0.13), residues: 2622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 4 206 HIS 0.005 0.001 HIS T 549 PHE 0.029 0.001 PHE S 197 TYR 0.028 0.001 TYR S 256 ARG 0.005 0.000 ARG T 266 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 852 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 621 time to evaluate : 4.744 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: 1 112 ASP cc_start: 0.8513 (m-30) cc_final: 0.8258 (m-30) REVERT: 1 195 LYS cc_start: 0.7221 (tptt) cc_final: 0.6816 (tttm) REVERT: 1 219 LYS cc_start: 0.8094 (OUTLIER) cc_final: 0.7637 (mmmt) REVERT: 1 383 ILE cc_start: 0.9002 (mm) cc_final: 0.8717 (mt) REVERT: 1 412 LEU cc_start: 0.8791 (tp) cc_final: 0.8541 (tt) REVERT: 1 496 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7664 (mt-10) REVERT: 2 94 LEU cc_start: 0.7899 (OUTLIER) cc_final: 0.7510 (mp) REVERT: 2 140 ILE cc_start: 0.7877 (OUTLIER) cc_final: 0.7513 (mt) REVERT: 2 249 TYR cc_start: 0.7957 (t80) cc_final: 0.7701 (t80) REVERT: 3 260 THR cc_start: 0.9071 (OUTLIER) cc_final: 0.8785 (p) REVERT: 6 28 GLU cc_start: 0.6594 (tt0) cc_final: 0.5867 (pp20) REVERT: 6 146 PHE cc_start: 0.9086 (OUTLIER) cc_final: 0.8199 (t80) REVERT: 7 99 GLU cc_start: 0.7332 (mt-10) cc_final: 0.7106 (mt-10) REVERT: 7 135 ASP cc_start: 0.8241 (m-30) cc_final: 0.7963 (m-30) REVERT: 8 60 ILE cc_start: 0.9064 (mm) cc_final: 0.8640 (mt) REVERT: 8 70 LYS cc_start: 0.8860 (tttm) cc_final: 0.7215 (mmtt) REVERT: 9 12 GLU cc_start: 0.8857 (tm-30) cc_final: 0.7963 (tm-30) REVERT: 9 95 LYS cc_start: 0.6574 (pttp) cc_final: 0.6331 (pttp) REVERT: A 104 LEU cc_start: 0.6521 (OUTLIER) cc_final: 0.6125 (tp) REVERT: D 116 PHE cc_start: 0.7090 (m-80) cc_final: 0.6647 (m-80) REVERT: E 81 MET cc_start: 0.6530 (tmm) cc_final: 0.5981 (ttp) REVERT: F 95 ILE cc_start: 0.5251 (OUTLIER) cc_final: 0.4713 (mm) REVERT: G 56 LEU cc_start: 0.4010 (OUTLIER) cc_final: 0.3395 (mm) REVERT: G 92 ASN cc_start: 0.8242 (OUTLIER) cc_final: 0.7995 (p0) REVERT: H 78 LEU cc_start: 0.7238 (OUTLIER) cc_final: 0.6987 (mp) REVERT: H 95 ILE cc_start: 0.4318 (OUTLIER) cc_final: 0.3764 (tt) REVERT: I 95 ILE cc_start: 0.5077 (OUTLIER) cc_final: 0.4603 (mm) REVERT: J 81 MET cc_start: 0.6918 (ttp) cc_final: 0.6641 (ttp) REVERT: M 203 LYS cc_start: 0.7143 (ptpt) cc_final: 0.6010 (mmmt) REVERT: M 243 ASN cc_start: 0.8197 (m-40) cc_final: 0.7968 (m110) REVERT: P 68 ASP cc_start: 0.8176 (m-30) cc_final: 0.7411 (t70) REVERT: Q 9 TYR cc_start: 0.7815 (p90) cc_final: 0.7168 (p90) REVERT: S 274 MET cc_start: 0.7495 (mmp) cc_final: 0.7148 (mmp) REVERT: U 185 VAL cc_start: 0.8146 (OUTLIER) cc_final: 0.7846 (p) REVERT: U 337 MET cc_start: 0.7750 (mtm) cc_final: 0.7520 (mtm) REVERT: U 425 LEU cc_start: 0.7749 (mt) cc_final: 0.7498 (mt) REVERT: U 487 LYS cc_start: 0.7623 (OUTLIER) cc_final: 0.7011 (tptm) REVERT: X 80 MET cc_start: 0.8295 (mmm) cc_final: 0.8085 (mmm) REVERT: X 251 MET cc_start: 0.6670 (ptp) cc_final: 0.6409 (ptp) REVERT: X 296 GLU cc_start: 0.6105 (mt-10) cc_final: 0.5814 (mt-10) REVERT: Y 90 MET cc_start: 0.7961 (OUTLIER) cc_final: 0.7592 (mmm) REVERT: Y 502 MET cc_start: 0.7527 (ptp) cc_final: 0.7048 (ptp) REVERT: Y 506 ILE cc_start: 0.6178 (mm) cc_final: 0.5914 (tp) REVERT: Z 484 MET cc_start: 0.7552 (mpp) cc_final: 0.6809 (mmt) REVERT: Z 488 MET cc_start: 0.7309 (mtp) cc_final: 0.6987 (mmm) outliers start: 231 outliers final: 173 residues processed: 806 average time/residue: 0.4724 time to fit residues: 666.1699 Evaluate side-chains 778 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 590 time to evaluate : 4.563 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 4 SER Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 77 SER Chi-restraints excluded: chain 1 residue 219 LYS Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 263 LEU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 288 SER Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 444 LEU Chi-restraints excluded: chain 1 residue 549 ASP Chi-restraints excluded: chain 1 residue 606 ASN Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 229 VAL Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 203 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 138 LEU Chi-restraints excluded: chain 4 residue 205 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 37 LEU Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 SER Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 6 VAL Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 80 VAL Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain B residue 121 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 62 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 123 LEU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 36 VAL Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 202 SER Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 115 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 204 THR Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 244 ASN Chi-restraints excluded: chain T residue 272 LEU Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 348 GLU Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 473 VAL Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 549 HIS Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 77 TYR Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 171 ILE Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 206 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 224 ILE Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 278 GLN Chi-restraints excluded: chain U residue 450 LEU Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 185 VAL Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 354 VAL Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 559 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 125 ILE Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 228 ILE Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 90 MET Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 113 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 197 ILE Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 335 SER Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 166 VAL Chi-restraints excluded: chain Z residue 167 VAL Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 295 SER Chi-restraints excluded: chain Z residue 415 ASP Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Chi-restraints excluded: chain Z residue 502 MET Chi-restraints excluded: chain Z residue 521 LEU Chi-restraints excluded: chain Z residue 559 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 651 optimal weight: 9.9990 chunk 76 optimal weight: 3.9990 chunk 384 optimal weight: 2.9990 chunk 493 optimal weight: 5.9990 chunk 382 optimal weight: 1.9990 chunk 568 optimal weight: 9.9990 chunk 377 optimal weight: 4.9990 chunk 672 optimal weight: 2.9990 chunk 421 optimal weight: 10.0000 chunk 410 optimal weight: 9.9990 chunk 310 optimal weight: 4.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 ASN G 98 GLN M 108 ASN Q 29 ASN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 61 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 471 GLN ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7599 moved from start: 0.3670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.091 54685 Z= 0.353 Angle : 0.639 12.497 74157 Z= 0.324 Chirality : 0.045 0.309 8689 Planarity : 0.005 0.059 9508 Dihedral : 5.923 101.482 7672 Min Nonbonded Distance : 1.793 Molprobity Statistics. All-atom Clashscore : 13.42 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.46 % Favored : 94.37 % Rotamer: Outliers : 4.42 % Allowed : 21.74 % Favored : 73.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -0.59 (0.10), residues: 7036 helix: 0.12 (0.09), residues: 3826 sheet: -0.77 (0.22), residues: 577 loop : -0.89 (0.12), residues: 2633 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 4 206 HIS 0.010 0.001 HIS T 549 PHE 0.040 0.002 PHE X 486 TYR 0.032 0.002 TYR S 256 ARG 0.005 0.001 ARG U 86 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 863 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 614 time to evaluate : 4.618 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: 1 112 ASP cc_start: 0.8569 (m-30) cc_final: 0.8350 (m-30) REVERT: 1 300 LEU cc_start: 0.8851 (OUTLIER) cc_final: 0.8528 (tt) REVERT: 1 383 ILE cc_start: 0.9031 (mm) cc_final: 0.8772 (mt) REVERT: 1 496 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7728 (mt-10) REVERT: 2 94 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7623 (mp) REVERT: 2 140 ILE cc_start: 0.7820 (OUTLIER) cc_final: 0.7484 (mt) REVERT: 2 249 TYR cc_start: 0.8079 (t80) cc_final: 0.7823 (t80) REVERT: 6 37 LYS cc_start: 0.8298 (ttpp) cc_final: 0.8034 (tttp) REVERT: 6 146 PHE cc_start: 0.9125 (OUTLIER) cc_final: 0.8254 (t80) REVERT: 7 125 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7997 (mt-10) REVERT: 7 135 ASP cc_start: 0.8296 (m-30) cc_final: 0.7967 (m-30) REVERT: 8 60 ILE cc_start: 0.9054 (mm) cc_final: 0.8802 (mt) REVERT: 8 70 LYS cc_start: 0.8858 (tttm) cc_final: 0.7289 (mmtt) REVERT: 9 95 LYS cc_start: 0.6613 (pttp) cc_final: 0.6361 (pttp) REVERT: D 116 PHE cc_start: 0.7305 (m-80) cc_final: 0.6850 (m-80) REVERT: F 95 ILE cc_start: 0.5194 (OUTLIER) cc_final: 0.4697 (mm) REVERT: G 56 LEU cc_start: 0.4395 (OUTLIER) cc_final: 0.3653 (mm) REVERT: G 92 ASN cc_start: 0.8363 (OUTLIER) cc_final: 0.8111 (p0) REVERT: H 78 LEU cc_start: 0.7335 (OUTLIER) cc_final: 0.7096 (mp) REVERT: H 95 ILE cc_start: 0.4091 (OUTLIER) cc_final: 0.3468 (tt) REVERT: I 95 ILE cc_start: 0.4757 (OUTLIER) cc_final: 0.4199 (mm) REVERT: J 81 MET cc_start: 0.7082 (ttp) cc_final: 0.6773 (ttp) REVERT: M 127 HIS cc_start: 0.7743 (OUTLIER) cc_final: 0.7253 (t-90) REVERT: M 203 LYS cc_start: 0.7245 (ptpt) cc_final: 0.6042 (mmmt) REVERT: M 243 ASN cc_start: 0.8322 (m-40) cc_final: 0.8060 (m110) REVERT: M 280 LEU cc_start: 0.8488 (tp) cc_final: 0.8256 (tt) REVERT: P 68 ASP cc_start: 0.8227 (m-30) cc_final: 0.7419 (t70) REVERT: P 185 VAL cc_start: 0.8329 (OUTLIER) cc_final: 0.7963 (p) REVERT: Q 9 TYR cc_start: 0.7956 (p90) cc_final: 0.7195 (p90) REVERT: S 183 ILE cc_start: 0.6385 (OUTLIER) cc_final: 0.5991 (mm) REVERT: S 203 PHE cc_start: 0.6928 (OUTLIER) cc_final: 0.5238 (m-80) REVERT: S 274 MET cc_start: 0.7610 (mmp) cc_final: 0.7295 (mmp) REVERT: T 311 GLU cc_start: 0.6741 (mt-10) cc_final: 0.6445 (tt0) REVERT: T 335 ARG cc_start: 0.9056 (OUTLIER) cc_final: 0.8777 (ttp-170) REVERT: U 185 VAL cc_start: 0.8151 (OUTLIER) cc_final: 0.7881 (p) REVERT: U 198 VAL cc_start: 0.6272 (OUTLIER) cc_final: 0.6045 (m) REVERT: U 425 LEU cc_start: 0.7941 (mt) cc_final: 0.7713 (mt) REVERT: U 487 LYS cc_start: 0.7662 (OUTLIER) cc_final: 0.7115 (tptm) REVERT: V 439 MET cc_start: 0.8514 (tpt) cc_final: 0.7920 (tpt) REVERT: V 511 LYS cc_start: 0.6886 (ttpt) cc_final: 0.6644 (tmmt) REVERT: X 90 MET cc_start: 0.7555 (mmt) cc_final: 0.7010 (mmt) REVERT: X 251 MET cc_start: 0.6768 (ptp) cc_final: 0.6543 (ptp) REVERT: Y 488 MET cc_start: 0.7623 (mmt) cc_final: 0.6858 (mmt) REVERT: Y 502 MET cc_start: 0.7565 (ptp) cc_final: 0.7050 (ptp) REVERT: Z 484 MET cc_start: 0.7639 (mpp) cc_final: 0.6681 (mmt) outliers start: 249 outliers final: 194 residues processed: 819 average time/residue: 0.4874 time to fit residues: 694.3974 Evaluate side-chains 795 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 583 time to evaluate : 4.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 4 SER Chi-restraints excluded: chain 0 residue 36 THR Chi-restraints excluded: chain 0 residue 77 SER Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 263 LEU Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 288 SER Chi-restraints excluded: chain 1 residue 300 LEU Chi-restraints excluded: chain 1 residue 310 THR Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 389 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 444 LEU Chi-restraints excluded: chain 1 residue 499 GLU Chi-restraints excluded: chain 1 residue 549 ASP Chi-restraints excluded: chain 1 residue 606 ASN Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 108 GLU Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 152 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 229 VAL Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 144 THR Chi-restraints excluded: chain 3 residue 181 VAL Chi-restraints excluded: chain 3 residue 203 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 138 LEU Chi-restraints excluded: chain 4 residue 205 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 6 residue 43 SER Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 37 LEU Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 SER Chi-restraints excluded: chain 8 residue 6 VAL Chi-restraints excluded: chain 8 residue 77 ILE Chi-restraints excluded: chain 9 residue 30 LEU Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 68 THR Chi-restraints excluded: chain A residue 80 VAL Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 55 VAL Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain B residue 121 VAL Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 59 SER Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain D residue 55 VAL Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 62 VAL Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 123 LEU Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 115 LEU Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 127 HIS Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 36 VAL Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain R residue 146 VAL Chi-restraints excluded: chain R residue 155 VAL Chi-restraints excluded: chain R residue 195 VAL Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 72 GLN Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 183 ILE Chi-restraints excluded: chain S residue 202 SER Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 210 ILE Chi-restraints excluded: chain S residue 223 VAL Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 76 SER Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 183 SER Chi-restraints excluded: chain T residue 204 THR Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 244 ASN Chi-restraints excluded: chain T residue 291 THR Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 335 ARG Chi-restraints excluded: chain T residue 348 GLU Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 473 VAL Chi-restraints excluded: chain T residue 518 VAL Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 136 SER Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 171 ILE Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 206 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 224 ILE Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 285 THR Chi-restraints excluded: chain U residue 385 THR Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 178 THR Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 354 VAL Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain V residue 559 LEU Chi-restraints excluded: chain X residue 40 VAL Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 125 ILE Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 228 ILE Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 361 THR Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 113 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 281 LEU Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 335 SER Chi-restraints excluded: chain Y residue 417 ILE Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 125 ILE Chi-restraints excluded: chain Z residue 142 SER Chi-restraints excluded: chain Z residue 166 VAL Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 295 SER Chi-restraints excluded: chain Z residue 308 VAL Chi-restraints excluded: chain Z residue 415 ASP Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Chi-restraints excluded: chain Z residue 502 MET Chi-restraints excluded: chain Z residue 521 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 416 optimal weight: 0.0870 chunk 268 optimal weight: 9.9990 chunk 401 optimal weight: 8.9990 chunk 202 optimal weight: 0.8980 chunk 132 optimal weight: 2.9990 chunk 130 optimal weight: 0.6980 chunk 427 optimal weight: 8.9990 chunk 458 optimal weight: 5.9990 chunk 332 optimal weight: 0.5980 chunk 62 optimal weight: 0.7980 chunk 528 optimal weight: 1.9990 overall best weight: 0.6158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 257 HIS ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 3 164 ASN ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 98 GLN M 108 ASN Q 29 ASN ** Q 46 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 49 GLN ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 497 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 549 HIS U 61 HIS ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 414 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7489 moved from start: 0.3837 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 54685 Z= 0.152 Angle : 0.538 9.120 74157 Z= 0.273 Chirality : 0.041 0.221 8689 Planarity : 0.004 0.057 9508 Dihedral : 5.393 88.849 7672 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.10 % Allowed : 3.98 % Favored : 95.92 % Rotamer: Outliers : 3.21 % Allowed : 23.07 % Favored : 73.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: -0.12 (0.10), residues: 7036 helix: 0.56 (0.09), residues: 3812 sheet: -0.65 (0.22), residues: 570 loop : -0.74 (0.13), residues: 2654 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 9 73 HIS 0.006 0.001 HIS T 549 PHE 0.038 0.001 PHE X 486 TYR 0.024 0.001 TYR S 256 ARG 0.004 0.000 ARG U 195 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 828 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 647 time to evaluate : 4.639 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: 1 112 ASP cc_start: 0.8501 (m-30) cc_final: 0.8248 (m-30) REVERT: 1 195 LYS cc_start: 0.7161 (tptt) cc_final: 0.6763 (tttm) REVERT: 1 300 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8478 (tt) REVERT: 1 383 ILE cc_start: 0.8936 (mm) cc_final: 0.8606 (mt) REVERT: 1 496 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7713 (mt-10) REVERT: 2 94 LEU cc_start: 0.7685 (OUTLIER) cc_final: 0.7344 (mp) REVERT: 2 249 TYR cc_start: 0.7842 (t80) cc_final: 0.7590 (t80) REVERT: 3 260 THR cc_start: 0.9000 (OUTLIER) cc_final: 0.8762 (p) REVERT: 6 28 GLU cc_start: 0.6478 (tt0) cc_final: 0.5700 (pp20) REVERT: 6 146 PHE cc_start: 0.9095 (OUTLIER) cc_final: 0.8250 (t80) REVERT: 7 99 GLU cc_start: 0.7316 (mt-10) cc_final: 0.7087 (mt-10) REVERT: 7 135 ASP cc_start: 0.8212 (m-30) cc_final: 0.7924 (m-30) REVERT: 8 60 ILE cc_start: 0.9042 (mm) cc_final: 0.8651 (mt) REVERT: 8 70 LYS cc_start: 0.8848 (tttm) cc_final: 0.7224 (mmtt) REVERT: 9 69 CYS cc_start: 0.7863 (t) cc_final: 0.7511 (p) REVERT: 9 95 LYS cc_start: 0.6528 (pttp) cc_final: 0.6313 (pttp) REVERT: D 116 PHE cc_start: 0.6971 (m-80) cc_final: 0.6579 (m-80) REVERT: F 95 ILE cc_start: 0.5197 (OUTLIER) cc_final: 0.4620 (mm) REVERT: G 56 LEU cc_start: 0.3773 (OUTLIER) cc_final: 0.3178 (mm) REVERT: G 92 ASN cc_start: 0.8083 (OUTLIER) cc_final: 0.7877 (p0) REVERT: H 78 LEU cc_start: 0.7232 (OUTLIER) cc_final: 0.6999 (mp) REVERT: H 95 ILE cc_start: 0.4199 (OUTLIER) cc_final: 0.3650 (tt) REVERT: H 122 PHE cc_start: 0.5991 (OUTLIER) cc_final: 0.4978 (t80) REVERT: I 95 ILE cc_start: 0.4350 (OUTLIER) cc_final: 0.3792 (mm) REVERT: J 81 MET cc_start: 0.6911 (ttp) cc_final: 0.6679 (ttp) REVERT: M 127 HIS cc_start: 0.7598 (OUTLIER) cc_final: 0.7160 (t-90) REVERT: M 203 LYS cc_start: 0.7167 (ptpt) cc_final: 0.5986 (mmmt) REVERT: M 257 MET cc_start: 0.7447 (tmm) cc_final: 0.7178 (ttt) REVERT: P 49 THR cc_start: 0.8058 (t) cc_final: 0.7783 (m) REVERT: P 68 ASP cc_start: 0.8289 (m-30) cc_final: 0.7537 (t70) REVERT: P 185 VAL cc_start: 0.8292 (OUTLIER) cc_final: 0.7905 (p) REVERT: Q 9 TYR cc_start: 0.7607 (p90) cc_final: 0.6934 (p90) REVERT: S 183 ILE cc_start: 0.6076 (OUTLIER) cc_final: 0.5853 (mm) REVERT: S 203 PHE cc_start: 0.6739 (OUTLIER) cc_final: 0.5343 (m-80) REVERT: S 271 MET cc_start: 0.7863 (ttp) cc_final: 0.7470 (ttm) REVERT: T 311 GLU cc_start: 0.6598 (mt-10) cc_final: 0.6258 (tt0) REVERT: T 403 ASP cc_start: 0.7333 (OUTLIER) cc_final: 0.6504 (m-30) REVERT: U 185 VAL cc_start: 0.8011 (OUTLIER) cc_final: 0.7731 (p) REVERT: U 198 VAL cc_start: 0.5973 (OUTLIER) cc_final: 0.5719 (m) REVERT: U 337 MET cc_start: 0.7652 (mtm) cc_final: 0.7360 (mtm) REVERT: U 425 LEU cc_start: 0.7814 (mt) cc_final: 0.7573 (mt) REVERT: U 487 LYS cc_start: 0.7753 (OUTLIER) cc_final: 0.7153 (tptm) REVERT: X 169 LEU cc_start: 0.5532 (tp) cc_final: 0.5290 (tt) REVERT: X 251 MET cc_start: 0.6575 (ptp) cc_final: 0.6271 (ptp) REVERT: X 296 GLU cc_start: 0.6059 (mt-10) cc_final: 0.5750 (mt-10) REVERT: Y 90 MET cc_start: 0.7931 (OUTLIER) cc_final: 0.7539 (mmm) REVERT: Y 409 ASP cc_start: 0.7607 (m-30) cc_final: 0.7391 (m-30) REVERT: Y 488 MET cc_start: 0.7591 (mmt) cc_final: 0.6868 (mmt) REVERT: Y 502 MET cc_start: 0.7493 (ptp) cc_final: 0.7174 (ptp) REVERT: Z 484 MET cc_start: 0.7430 (mpp) cc_final: 0.6676 (mmt) REVERT: Z 488 MET cc_start: 0.7286 (mtp) cc_final: 0.7020 (mmm) outliers start: 181 outliers final: 128 residues processed: 790 average time/residue: 0.5192 time to fit residues: 712.8416 Evaluate side-chains 748 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 148 poor density : 600 time to evaluate : 4.731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 300 LEU Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 389 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 444 LEU Chi-restraints excluded: chain 1 residue 606 ASN Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 152 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 229 VAL Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 205 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 37 LEU Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 6 VAL Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 123 LEU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 122 PHE Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 127 HIS Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 222 VAL Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 36 VAL Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 183 ILE Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 244 ASN Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 335 ARG Chi-restraints excluded: chain T residue 348 GLU Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 403 ASP Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 549 HIS Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 171 ILE Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 206 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 224 ILE Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 278 GLN Chi-restraints excluded: chain U residue 285 THR Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 178 THR Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 125 ILE Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 228 ILE Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 413 LEU Chi-restraints excluded: chain X residue 431 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 90 MET Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 295 SER Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 611 optimal weight: 1.9990 chunk 644 optimal weight: 2.9990 chunk 588 optimal weight: 3.9990 chunk 626 optimal weight: 9.9990 chunk 377 optimal weight: 5.9990 chunk 273 optimal weight: 9.9990 chunk 492 optimal weight: 4.9990 chunk 192 optimal weight: 20.0000 chunk 566 optimal weight: 3.9990 chunk 592 optimal weight: 2.9990 chunk 624 optimal weight: 0.0870 overall best weight: 2.4166 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 108 ASN M 243 ASN Q 29 ASN ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 497 GLN T 549 HIS ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 204 HIS ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7564 moved from start: 0.3893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 54685 Z= 0.274 Angle : 0.601 11.917 74157 Z= 0.303 Chirality : 0.043 0.338 8689 Planarity : 0.004 0.056 9508 Dihedral : 5.592 95.757 7672 Min Nonbonded Distance : 1.807 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.13 % Favored : 94.71 % Rotamer: Outliers : 3.34 % Allowed : 23.12 % Favored : 73.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % 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: -0.19 (0.10), residues: 7036 helix: 0.47 (0.09), residues: 3808 sheet: -0.67 (0.22), residues: 577 loop : -0.72 (0.13), residues: 2651 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 4 206 HIS 0.011 0.001 HIS T 549 PHE 0.027 0.002 PHE X 470 TYR 0.030 0.002 TYR S 256 ARG 0.005 0.000 ARG U 195 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 788 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 600 time to evaluate : 5.331 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: 1 112 ASP cc_start: 0.8561 (m-30) cc_final: 0.8331 (m-30) REVERT: 1 195 LYS cc_start: 0.7156 (tptt) cc_final: 0.6751 (tttm) REVERT: 1 300 LEU cc_start: 0.8852 (OUTLIER) cc_final: 0.8497 (tt) REVERT: 1 383 ILE cc_start: 0.8997 (mm) cc_final: 0.8721 (mt) REVERT: 1 496 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7641 (mt-10) REVERT: 2 94 LEU cc_start: 0.7967 (OUTLIER) cc_final: 0.7573 (mp) REVERT: 2 140 ILE cc_start: 0.7848 (OUTLIER) cc_final: 0.7475 (mt) REVERT: 2 249 TYR cc_start: 0.8042 (t80) cc_final: 0.7805 (t80) REVERT: 5 11 GLU cc_start: 0.7642 (mt-10) cc_final: 0.7441 (mt-10) REVERT: 6 28 GLU cc_start: 0.6653 (tt0) cc_final: 0.5897 (pp20) REVERT: 6 146 PHE cc_start: 0.9127 (OUTLIER) cc_final: 0.8327 (t80) REVERT: 7 95 SER cc_start: 0.9291 (OUTLIER) cc_final: 0.8979 (t) REVERT: 7 135 ASP cc_start: 0.8276 (m-30) cc_final: 0.7961 (m-30) REVERT: 8 60 ILE cc_start: 0.9074 (mm) cc_final: 0.8657 (mt) REVERT: 8 70 LYS cc_start: 0.8865 (tttm) cc_final: 0.7223 (mmtt) REVERT: 9 69 CYS cc_start: 0.7727 (t) cc_final: 0.7283 (p) REVERT: 9 95 LYS cc_start: 0.6577 (pttp) cc_final: 0.6358 (pttp) REVERT: A 104 LEU cc_start: 0.6476 (OUTLIER) cc_final: 0.6066 (tp) REVERT: D 116 PHE cc_start: 0.7166 (m-80) cc_final: 0.6692 (m-80) REVERT: F 95 ILE cc_start: 0.5323 (OUTLIER) cc_final: 0.4722 (mm) REVERT: G 56 LEU cc_start: 0.4227 (OUTLIER) cc_final: 0.3530 (mm) REVERT: G 92 ASN cc_start: 0.8209 (OUTLIER) cc_final: 0.7996 (p0) REVERT: H 78 LEU cc_start: 0.7408 (OUTLIER) cc_final: 0.7179 (mp) REVERT: H 95 ILE cc_start: 0.4180 (OUTLIER) cc_final: 0.3606 (tt) REVERT: I 95 ILE cc_start: 0.4282 (OUTLIER) cc_final: 0.3734 (mm) REVERT: J 81 MET cc_start: 0.6982 (ttp) cc_final: 0.6698 (ttp) REVERT: M 127 HIS cc_start: 0.7724 (OUTLIER) cc_final: 0.7294 (t-90) REVERT: M 203 LYS cc_start: 0.7332 (ptpt) cc_final: 0.6209 (mmmt) REVERT: M 257 MET cc_start: 0.7355 (tmm) cc_final: 0.7107 (ttt) REVERT: P 68 ASP cc_start: 0.8261 (m-30) cc_final: 0.7495 (t70) REVERT: P 185 VAL cc_start: 0.8321 (OUTLIER) cc_final: 0.7976 (p) REVERT: Q 9 TYR cc_start: 0.7792 (p90) cc_final: 0.7113 (p90) REVERT: S 62 MET cc_start: 0.7760 (mmm) cc_final: 0.7353 (mmm) REVERT: S 183 ILE cc_start: 0.6220 (OUTLIER) cc_final: 0.5881 (mm) REVERT: T 311 GLU cc_start: 0.6697 (mt-10) cc_final: 0.6361 (tt0) REVERT: T 335 ARG cc_start: 0.9020 (OUTLIER) cc_final: 0.7914 (ttm170) REVERT: U 185 VAL cc_start: 0.8125 (OUTLIER) cc_final: 0.7836 (p) REVERT: U 198 VAL cc_start: 0.6032 (OUTLIER) cc_final: 0.5814 (m) REVERT: U 337 MET cc_start: 0.7771 (mtm) cc_final: 0.7552 (mtm) REVERT: U 425 LEU cc_start: 0.8030 (mt) cc_final: 0.7791 (mt) REVERT: U 487 LYS cc_start: 0.7743 (OUTLIER) cc_final: 0.7106 (tptm) REVERT: U 497 GLN cc_start: 0.6355 (mp10) cc_final: 0.6004 (mp10) REVERT: V 489 PHE cc_start: 0.6011 (m-80) cc_final: 0.5646 (m-10) REVERT: X 90 MET cc_start: 0.7575 (mmt) cc_final: 0.7257 (mmt) REVERT: X 251 MET cc_start: 0.6774 (ptp) cc_final: 0.6523 (ptp) REVERT: Y 90 MET cc_start: 0.8000 (OUTLIER) cc_final: 0.7597 (mmm) REVERT: Y 488 MET cc_start: 0.7728 (mmt) cc_final: 0.7082 (mmt) REVERT: Y 502 MET cc_start: 0.7574 (ptp) cc_final: 0.7155 (ptp) REVERT: Z 484 MET cc_start: 0.7548 (mpp) cc_final: 0.6922 (mmt) REVERT: Z 488 MET cc_start: 0.7347 (mtp) cc_final: 0.7079 (mmm) outliers start: 188 outliers final: 153 residues processed: 751 average time/residue: 0.4868 time to fit residues: 634.9483 Evaluate side-chains 751 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 578 time to evaluate : 4.657 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0 residue 4 SER Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 288 SER Chi-restraints excluded: chain 1 residue 300 LEU Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 389 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 1 residue 549 ASP Chi-restraints excluded: chain 1 residue 606 ASN Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 140 ILE Chi-restraints excluded: chain 2 residue 152 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 229 VAL Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 2 residue 377 VAL Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 203 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 205 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 61 SER Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 125 VAL Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 37 LEU Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 SER Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 6 VAL Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain D residue 119 LEU Chi-restraints excluded: chain D residue 124 ILE Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 92 ASN Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 123 LEU Chi-restraints excluded: chain H residue 71 LEU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain J residue 80 VAL Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain J residue 125 LEU Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 127 HIS Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain P residue 128 GLU Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 36 VAL Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 183 ILE Chi-restraints excluded: chain S residue 247 THR Chi-restraints excluded: chain S residue 291 ASP Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 115 VAL Chi-restraints excluded: chain T residue 151 VAL Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 244 ASN Chi-restraints excluded: chain T residue 291 THR Chi-restraints excluded: chain T residue 293 SER Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 335 ARG Chi-restraints excluded: chain T residue 348 GLU Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 403 ASP Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 549 HIS Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 77 TYR Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 171 ILE Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 224 ILE Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 285 THR Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 59 ILE Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 178 THR Chi-restraints excluded: chain V residue 187 VAL Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 272 LEU Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 125 ILE Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 228 ILE Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 413 LEU Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 454 THR Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 90 MET Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 113 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 417 ILE Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 295 SER Chi-restraints excluded: chain Z residue 415 ASP Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 411 optimal weight: 1.9990 chunk 662 optimal weight: 3.9990 chunk 404 optimal weight: 5.9990 chunk 314 optimal weight: 1.9990 chunk 460 optimal weight: 0.4980 chunk 695 optimal weight: 0.8980 chunk 640 optimal weight: 2.9990 chunk 553 optimal weight: 0.4980 chunk 57 optimal weight: 0.8980 chunk 427 optimal weight: 6.9990 chunk 339 optimal weight: 20.0000 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 108 ASN S 276 ASN ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 549 HIS ** U 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 169 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 440 GLN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 144 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7494 moved from start: 0.4030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 54685 Z= 0.168 Angle : 0.551 11.242 74157 Z= 0.278 Chirality : 0.041 0.233 8689 Planarity : 0.004 0.060 9508 Dihedral : 5.295 90.271 7671 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.05 % Favored : 95.86 % Rotamer: Outliers : 2.81 % Allowed : 23.85 % Favored : 73.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: 0.10 (0.10), residues: 7036 helix: 0.73 (0.09), residues: 3774 sheet: -0.66 (0.22), residues: 573 loop : -0.59 (0.13), residues: 2689 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 9 73 HIS 0.008 0.001 HIS T 549 PHE 0.030 0.001 PHE F 107 TYR 0.026 0.001 TYR S 256 ARG 0.004 0.000 ARG U 195 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14072 Ramachandran restraints generated. 7036 Oldfield, 0 Emsley, 7036 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 772 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 158 poor density : 614 time to evaluate : 4.956 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: 1 112 ASP cc_start: 0.8499 (m-30) cc_final: 0.8266 (m-30) REVERT: 1 195 LYS cc_start: 0.7029 (tptt) cc_final: 0.6686 (tttm) REVERT: 1 300 LEU cc_start: 0.8795 (OUTLIER) cc_final: 0.8458 (tt) REVERT: 1 496 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7648 (mt-10) REVERT: 2 94 LEU cc_start: 0.7687 (OUTLIER) cc_final: 0.7345 (mp) REVERT: 2 249 TYR cc_start: 0.7866 (t80) cc_final: 0.7648 (t80) REVERT: 3 260 THR cc_start: 0.9018 (OUTLIER) cc_final: 0.8776 (p) REVERT: 6 146 PHE cc_start: 0.9036 (OUTLIER) cc_final: 0.8380 (t80) REVERT: 7 95 SER cc_start: 0.9260 (m) cc_final: 0.8927 (t) REVERT: 7 135 ASP cc_start: 0.8216 (m-30) cc_final: 0.7937 (m-30) REVERT: 8 60 ILE cc_start: 0.9041 (mm) cc_final: 0.8657 (mt) REVERT: 8 70 LYS cc_start: 0.8827 (tttm) cc_final: 0.7227 (mmtt) REVERT: 9 69 CYS cc_start: 0.7854 (t) cc_final: 0.7510 (p) REVERT: 9 95 LYS cc_start: 0.6530 (pttp) cc_final: 0.6303 (pttp) REVERT: A 104 LEU cc_start: 0.6452 (OUTLIER) cc_final: 0.6158 (tp) REVERT: C 81 MET cc_start: 0.8235 (ttp) cc_final: 0.7926 (tmm) REVERT: D 116 PHE cc_start: 0.6989 (m-80) cc_final: 0.6408 (m-80) REVERT: F 95 ILE cc_start: 0.5205 (OUTLIER) cc_final: 0.4624 (mm) REVERT: G 56 LEU cc_start: 0.3764 (OUTLIER) cc_final: 0.3172 (mm) REVERT: H 95 ILE cc_start: 0.4231 (OUTLIER) cc_final: 0.3708 (tt) REVERT: H 122 PHE cc_start: 0.5967 (OUTLIER) cc_final: 0.4848 (t80) REVERT: J 81 MET cc_start: 0.6800 (ttp) cc_final: 0.6555 (ttp) REVERT: M 127 HIS cc_start: 0.7634 (OUTLIER) cc_final: 0.7275 (t-90) REVERT: M 203 LYS cc_start: 0.7209 (ptpt) cc_final: 0.6082 (mmmt) REVERT: M 257 MET cc_start: 0.7445 (tmm) cc_final: 0.7230 (ttt) REVERT: P 68 ASP cc_start: 0.8265 (m-30) cc_final: 0.7509 (t70) REVERT: P 185 VAL cc_start: 0.8296 (OUTLIER) cc_final: 0.7911 (p) REVERT: Q 9 TYR cc_start: 0.7559 (p90) cc_final: 0.6970 (p90) REVERT: S 62 MET cc_start: 0.7718 (mmm) cc_final: 0.7321 (mmm) REVERT: S 183 ILE cc_start: 0.6074 (OUTLIER) cc_final: 0.5826 (mm) REVERT: S 203 PHE cc_start: 0.6735 (OUTLIER) cc_final: 0.5679 (m-80) REVERT: T 311 GLU cc_start: 0.6613 (mt-10) cc_final: 0.6255 (tt0) REVERT: T 403 ASP cc_start: 0.7403 (OUTLIER) cc_final: 0.6728 (m-30) REVERT: T 495 GLU cc_start: 0.5889 (mm-30) cc_final: 0.5581 (mm-30) REVERT: U 185 VAL cc_start: 0.8015 (OUTLIER) cc_final: 0.7751 (p) REVERT: U 198 VAL cc_start: 0.5941 (OUTLIER) cc_final: 0.5724 (m) REVERT: U 337 MET cc_start: 0.7691 (mtm) cc_final: 0.7415 (mtm) REVERT: U 425 LEU cc_start: 0.7926 (mt) cc_final: 0.7684 (mt) REVERT: U 487 LYS cc_start: 0.7641 (OUTLIER) cc_final: 0.7045 (tptm) REVERT: U 497 GLN cc_start: 0.6271 (mp10) cc_final: 0.5879 (mp10) REVERT: X 80 MET cc_start: 0.8163 (mmm) cc_final: 0.7938 (mmp) REVERT: X 251 MET cc_start: 0.6628 (ptp) cc_final: 0.6333 (ptp) REVERT: Y 90 MET cc_start: 0.7860 (OUTLIER) cc_final: 0.7473 (mmm) REVERT: Y 502 MET cc_start: 0.7453 (ptp) cc_final: 0.7085 (ptp) REVERT: Z 484 MET cc_start: 0.7470 (mpp) cc_final: 0.6901 (mmt) outliers start: 158 outliers final: 121 residues processed: 741 average time/residue: 0.4884 time to fit residues: 626.0970 Evaluate side-chains 728 residues out of total 5636 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 139 poor density : 589 time to evaluate : 4.612 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 276 ILE Chi-restraints excluded: chain 1 residue 288 SER Chi-restraints excluded: chain 1 residue 300 LEU Chi-restraints excluded: chain 1 residue 335 VAL Chi-restraints excluded: chain 1 residue 389 THR Chi-restraints excluded: chain 1 residue 393 LEU Chi-restraints excluded: chain 2 residue 94 LEU Chi-restraints excluded: chain 2 residue 101 VAL Chi-restraints excluded: chain 2 residue 104 SER Chi-restraints excluded: chain 2 residue 152 VAL Chi-restraints excluded: chain 2 residue 171 ASP Chi-restraints excluded: chain 2 residue 209 ASP Chi-restraints excluded: chain 2 residue 229 VAL Chi-restraints excluded: chain 2 residue 245 VAL Chi-restraints excluded: chain 2 residue 257 THR Chi-restraints excluded: chain 3 residue 91 VAL Chi-restraints excluded: chain 3 residue 95 LEU Chi-restraints excluded: chain 3 residue 137 THR Chi-restraints excluded: chain 3 residue 260 THR Chi-restraints excluded: chain 3 residue 281 VAL Chi-restraints excluded: chain 4 residue 19 ASP Chi-restraints excluded: chain 4 residue 44 THR Chi-restraints excluded: chain 4 residue 118 THR Chi-restraints excluded: chain 4 residue 205 THR Chi-restraints excluded: chain 4 residue 254 LYS Chi-restraints excluded: chain 5 residue 3 LEU Chi-restraints excluded: chain 5 residue 89 VAL Chi-restraints excluded: chain 5 residue 90 GLU Chi-restraints excluded: chain 5 residue 110 SER Chi-restraints excluded: chain 6 residue 73 THR Chi-restraints excluded: chain 6 residue 83 LEU Chi-restraints excluded: chain 6 residue 138 SER Chi-restraints excluded: chain 6 residue 146 PHE Chi-restraints excluded: chain 7 residue 37 LEU Chi-restraints excluded: chain 7 residue 50 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 8 residue 3 LEU Chi-restraints excluded: chain 8 residue 6 VAL Chi-restraints excluded: chain 9 residue 76 THR Chi-restraints excluded: chain A residue 104 LEU Chi-restraints excluded: chain B residue 74 VAL Chi-restraints excluded: chain B residue 95 ILE Chi-restraints excluded: chain B residue 113 ILE Chi-restraints excluded: chain C residue 55 VAL Chi-restraints excluded: chain C residue 95 ILE Chi-restraints excluded: chain E residue 85 LEU Chi-restraints excluded: chain E residue 92 ASN Chi-restraints excluded: chain E residue 105 LEU Chi-restraints excluded: chain F residue 62 VAL Chi-restraints excluded: chain F residue 92 ASN Chi-restraints excluded: chain F residue 95 ILE Chi-restraints excluded: chain G residue 56 LEU Chi-restraints excluded: chain G residue 95 ILE Chi-restraints excluded: chain G residue 123 LEU Chi-restraints excluded: chain H residue 95 ILE Chi-restraints excluded: chain H residue 120 VAL Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain H residue 122 PHE Chi-restraints excluded: chain I residue 56 LEU Chi-restraints excluded: chain I residue 62 VAL Chi-restraints excluded: chain I residue 68 THR Chi-restraints excluded: chain J residue 85 LEU Chi-restraints excluded: chain J residue 116 PHE Chi-restraints excluded: chain J residue 125 LEU Chi-restraints excluded: chain M residue 107 THR Chi-restraints excluded: chain M residue 127 HIS Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 202 PHE Chi-restraints excluded: chain M residue 254 LEU Chi-restraints excluded: chain M residue 271 VAL Chi-restraints excluded: chain P residue 41 THR Chi-restraints excluded: chain P residue 47 SER Chi-restraints excluded: chain P residue 77 PHE Chi-restraints excluded: chain P residue 127 ASP Chi-restraints excluded: chain P residue 185 VAL Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain R residue 129 VAL Chi-restraints excluded: chain S residue 105 VAL Chi-restraints excluded: chain S residue 183 ILE Chi-restraints excluded: chain S residue 203 PHE Chi-restraints excluded: chain T residue 58 LEU Chi-restraints excluded: chain T residue 152 ASN Chi-restraints excluded: chain T residue 163 VAL Chi-restraints excluded: chain T residue 209 VAL Chi-restraints excluded: chain T residue 232 THR Chi-restraints excluded: chain T residue 244 ASN Chi-restraints excluded: chain T residue 272 LEU Chi-restraints excluded: chain T residue 291 THR Chi-restraints excluded: chain T residue 300 PHE Chi-restraints excluded: chain T residue 335 ARG Chi-restraints excluded: chain T residue 348 GLU Chi-restraints excluded: chain T residue 354 VAL Chi-restraints excluded: chain T residue 403 ASP Chi-restraints excluded: chain T residue 529 ASN Chi-restraints excluded: chain T residue 549 HIS Chi-restraints excluded: chain T residue 559 LEU Chi-restraints excluded: chain U residue 125 ASP Chi-restraints excluded: chain U residue 127 VAL Chi-restraints excluded: chain U residue 144 VAL Chi-restraints excluded: chain U residue 171 ILE Chi-restraints excluded: chain U residue 185 VAL Chi-restraints excluded: chain U residue 198 VAL Chi-restraints excluded: chain U residue 213 VAL Chi-restraints excluded: chain U residue 224 ILE Chi-restraints excluded: chain U residue 249 VAL Chi-restraints excluded: chain U residue 450 LEU Chi-restraints excluded: chain U residue 487 LYS Chi-restraints excluded: chain V residue 136 SER Chi-restraints excluded: chain V residue 178 THR Chi-restraints excluded: chain V residue 204 THR Chi-restraints excluded: chain V residue 298 LEU Chi-restraints excluded: chain V residue 442 VAL Chi-restraints excluded: chain V residue 465 ASP Chi-restraints excluded: chain X residue 73 VAL Chi-restraints excluded: chain X residue 102 VAL Chi-restraints excluded: chain X residue 141 TRP Chi-restraints excluded: chain X residue 228 ILE Chi-restraints excluded: chain X residue 326 THR Chi-restraints excluded: chain X residue 452 VAL Chi-restraints excluded: chain X residue 527 LEU Chi-restraints excluded: chain Y residue 47 VAL Chi-restraints excluded: chain Y residue 90 MET Chi-restraints excluded: chain Y residue 103 VAL Chi-restraints excluded: chain Y residue 125 ILE Chi-restraints excluded: chain Y residue 155 THR Chi-restraints excluded: chain Y residue 190 THR Chi-restraints excluded: chain Y residue 328 THR Chi-restraints excluded: chain Y residue 521 LEU Chi-restraints excluded: chain Z residue 87 CYS Chi-restraints excluded: chain Z residue 88 ILE Chi-restraints excluded: chain Z residue 97 VAL Chi-restraints excluded: chain Z residue 107 SER Chi-restraints excluded: chain Z residue 191 VAL Chi-restraints excluded: chain Z residue 196 LEU Chi-restraints excluded: chain Z residue 291 THR Chi-restraints excluded: chain Z residue 415 ASP Chi-restraints excluded: chain Z residue 456 THR Chi-restraints excluded: chain Z residue 462 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 698 random chunks: chunk 439 optimal weight: 2.9990 chunk 589 optimal weight: 0.0060 chunk 169 optimal weight: 0.8980 chunk 510 optimal weight: 0.9990 chunk 81 optimal weight: 0.8980 chunk 153 optimal weight: 2.9990 chunk 554 optimal weight: 10.0000 chunk 232 optimal weight: 10.0000 chunk 569 optimal weight: 3.9990 chunk 70 optimal weight: 2.9990 chunk 102 optimal weight: 5.9990 overall best weight: 1.1600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 92 ASN R 53 ASN ** T 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 488 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 549 HIS U 140 GLN ** U 330 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 529 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 204 HIS ** X 357 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 390 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 440 GLN ** Y 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 68 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 250 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3903 r_free = 0.3903 target = 0.148739 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 76)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.124720 restraints weight = 96695.632| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3541 r_free = 0.3541 target = 0.121660 restraints weight = 89265.061| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3560 r_free = 0.3560 target = 0.123084 restraints weight = 87071.562| |-----------------------------------------------------------------------------| r_work (final): 0.3551 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7746 moved from start: 0.4104 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 54685 Z= 0.180 Angle : 0.555 10.973 74157 Z= 0.279 Chirality : 0.041 0.238 8689 Planarity : 0.004 0.055 9508 Dihedral : 5.221 87.802 7671 Min Nonbonded Distance : 1.884 Molprobity Statistics. All-atom Clashscore : 11.72 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.43 % Favored : 95.47 % Rotamer: Outliers : 2.84 % Allowed : 23.96 % Favored : 73.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.05 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: 0.20 (0.10), residues: 7036 helix: 0.80 (0.09), residues: 3772 sheet: -0.59 (0.22), residues: 579 loop : -0.54 (0.13), residues: 2685 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 4 206 HIS 0.013 0.001 HIS T 549 PHE 0.042 0.001 PHE X 486 TYR 0.028 0.001 TYR S 256 ARG 0.004 0.000 ARG U 195 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11943.02 seconds wall clock time: 211 minutes 24.52 seconds (12684.52 seconds total)