Starting phenix.real_space_refine on Sun Mar 17 12:47:13 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wot_32658/03_2024/7wot_32658_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wot_32658/03_2024/7wot_32658.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.73 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wot_32658/03_2024/7wot_32658.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wot_32658/03_2024/7wot_32658.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wot_32658/03_2024/7wot_32658_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wot_32658/03_2024/7wot_32658_neut.pdb" } resolution = 3.73 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= 0.006 sd= 0.048 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: 4 Type Number sf(0) Gaussians S 332 5.16 5 C 85271 2.51 5 N 22320 2.21 5 O 25904 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 119": "OE1" <-> "OE2" Residue "A GLU 197": "OE1" <-> "OE2" Residue "A GLU 204": "OE1" <-> "OE2" Residue "A GLU 213": "OE1" <-> "OE2" Residue "A GLU 237": "OE1" <-> "OE2" Residue "A GLU 255": "OE1" <-> "OE2" Residue "A GLU 261": "OE1" <-> "OE2" Residue "A GLU 272": "OE1" <-> "OE2" Residue "A GLU 279": "OE1" <-> "OE2" Residue "A GLU 296": "OE1" <-> "OE2" Residue "A GLU 348": "OE1" <-> "OE2" Residue "A GLU 355": "OE1" <-> "OE2" Residue "A GLU 364": "OE1" <-> "OE2" Residue "A GLU 385": "OE1" <-> "OE2" Residue "A GLU 393": "OE1" <-> "OE2" Residue "A GLU 433": "OE1" <-> "OE2" Residue "A GLU 445": "OE1" <-> "OE2" Residue "A GLU 449": "OE1" <-> "OE2" Residue "A TYR 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 455": "OE1" <-> "OE2" Residue "A GLU 500": "OE1" <-> "OE2" Residue "A GLU 555": "OE1" <-> "OE2" Residue "A GLU 585": "OE1" <-> "OE2" Residue "A GLU 605": "OE1" <-> "OE2" Residue "A GLU 616": "OE1" <-> "OE2" Residue "A GLU 618": "OE1" <-> "OE2" Residue "A GLU 625": "OE1" <-> "OE2" Residue "A GLU 633": "OE1" <-> "OE2" Residue "A GLU 648": "OE1" <-> "OE2" Residue "A GLU 682": "OE1" <-> "OE2" Residue "A GLU 725": "OE1" <-> "OE2" Residue "A GLU 740": "OE1" <-> "OE2" Residue "A GLU 791": "OE1" <-> "OE2" Residue "A GLU 827": "OE1" <-> "OE2" Residue "C GLU 70": "OE1" <-> "OE2" Residue "C GLU 72": "OE1" <-> "OE2" Residue "C GLU 89": "OE1" <-> "OE2" Residue "C GLU 96": "OE1" <-> "OE2" Residue "C GLU 128": "OE1" <-> "OE2" Residue "C GLU 149": "OE1" <-> "OE2" Residue "C GLU 158": "OE1" <-> "OE2" Residue "C GLU 168": "OE1" <-> "OE2" Residue "C GLU 190": "OE1" <-> "OE2" Residue "C GLU 196": "OE1" <-> "OE2" Residue "C GLU 198": "OE1" <-> "OE2" Residue "C GLU 219": "OE1" <-> "OE2" Residue "C GLU 243": "OE1" <-> "OE2" Residue "C GLU 267": "OE1" <-> "OE2" Residue "C GLU 285": "OE1" <-> "OE2" Residue "C GLU 292": "OE1" <-> "OE2" Residue "C GLU 332": "OE1" <-> "OE2" Residue "C GLU 338": "OE1" <-> "OE2" Residue "C GLU 339": "OE1" <-> "OE2" Residue "C GLU 340": "OE1" <-> "OE2" Residue "C GLU 346": "OE1" <-> "OE2" Residue "C GLU 416": "OE1" <-> "OE2" Residue "C GLU 463": "OE1" <-> "OE2" Residue "C GLU 519": "OE1" <-> "OE2" Residue "C GLU 531": "OE1" <-> "OE2" Residue "C GLU 534": "OE1" <-> "OE2" Residue "C GLU 535": "OE1" <-> "OE2" Residue "C GLU 556": "OE1" <-> "OE2" Residue "C GLU 566": "OE1" <-> "OE2" Residue "C GLU 569": "OE1" <-> "OE2" Residue "C GLU 597": "OE1" <-> "OE2" Residue "C GLU 610": "OE1" <-> "OE2" Residue "C GLU 619": "OE1" <-> "OE2" Residue "C GLU 622": "OE1" <-> "OE2" Residue "C GLU 626": "OE1" <-> "OE2" Residue "C GLU 639": "OE1" <-> "OE2" Residue "C GLU 655": "OE1" <-> "OE2" Residue "C GLU 674": "OE1" <-> "OE2" Residue "C GLU 682": "OE1" <-> "OE2" Residue "C GLU 699": "OE1" <-> "OE2" Residue "C GLU 725": "OE1" <-> "OE2" Residue "C GLU 726": "OE1" <-> "OE2" Residue "C GLU 738": "OE1" <-> "OE2" Residue "C GLU 753": "OE1" <-> "OE2" Residue "C GLU 791": "OE1" <-> "OE2" Residue "C GLU 817": "OE1" <-> "OE2" Residue "C GLU 842": "OE1" <-> "OE2" Residue "C GLU 865": "OE1" <-> "OE2" Residue "C GLU 869": "OE1" <-> "OE2" Residue "C GLU 890": "OE1" <-> "OE2" Residue "C GLU 908": "OE1" <-> "OE2" Residue "C GLU 911": "OE1" <-> "OE2" Residue "C GLU 917": "OE1" <-> "OE2" Residue "C GLU 936": "OE1" <-> "OE2" Residue "C GLU 940": "OE1" <-> "OE2" Residue "C GLU 943": "OE1" <-> "OE2" Residue "C GLU 946": "OE1" <-> "OE2" Residue "C GLU 982": "OE1" <-> "OE2" Residue "C GLU 1010": "OE1" <-> "OE2" Residue "C GLU 1022": "OE1" <-> "OE2" Residue "C GLU 1086": "OE1" <-> "OE2" Residue "C GLU 1089": "OE1" <-> "OE2" Residue "C GLU 1093": "OE1" <-> "OE2" Residue "C GLU 1105": "OE1" <-> "OE2" Residue "C GLU 1106": "OE1" <-> "OE2" Residue "C GLU 1110": "OE1" <-> "OE2" Residue "C GLU 1129": "OE1" <-> "OE2" Residue "C GLU 1132": "OE1" <-> "OE2" Residue "C GLU 1158": "OE1" <-> "OE2" Residue "C GLU 1162": "OE1" <-> "OE2" Residue "C GLU 1180": "OE1" <-> "OE2" Residue "C GLU 1185": "OE1" <-> "OE2" Residue "C GLU 1217": "OE1" <-> "OE2" Residue "C GLU 1231": "OE1" <-> "OE2" Residue "C GLU 1237": "OE1" <-> "OE2" Residue "C GLU 1259": "OE1" <-> "OE2" Residue "C GLU 1330": "OE1" <-> "OE2" Residue "C GLU 1333": "OE1" <-> "OE2" Residue "C GLU 1337": "OE1" <-> "OE2" Residue "C GLU 1342": "OE1" <-> "OE2" Residue "C GLU 1364": "OE1" <-> "OE2" Residue "C GLU 1370": "OE1" <-> "OE2" Residue "D ARG 124": "NH1" <-> "NH2" Residue "D ARG 137": "NH1" <-> "NH2" Residue "D GLU 149": "OE1" <-> "OE2" Residue "D GLU 159": "OE1" <-> "OE2" Residue "D ARG 181": "NH1" <-> "NH2" Residue "D ARG 218": "NH1" <-> "NH2" Residue "D ARG 278": "NH1" <-> "NH2" Residue "D ARG 281": "NH1" <-> "NH2" Residue "D GLU 342": "OE1" <-> "OE2" Residue "D ARG 365": "NH1" <-> "NH2" Residue "D ARG 378": "NH1" <-> "NH2" Residue "D GLU 394": "OE1" <-> "OE2" Residue "D ARG 400": "NH1" <-> "NH2" Residue "D ARG 408": "NH1" <-> "NH2" Residue "D ARG 445": "NH1" <-> "NH2" Residue "D ARG 454": "NH1" <-> "NH2" Residue "D ARG 461": "NH1" <-> "NH2" Residue "D ARG 491": "NH1" <-> "NH2" Residue "D GLU 518": "OE1" <-> "OE2" Residue "D GLU 546": "OE1" <-> "OE2" Residue "D GLU 549": "OE1" <-> "OE2" Residue "D GLU 600": "OE1" <-> "OE2" Residue "D GLU 635": "OE1" <-> "OE2" Residue "D ARG 638": "NH1" <-> "NH2" Residue "D ARG 653": "NH1" <-> "NH2" Residue "D ARG 696": "NH1" <-> "NH2" Residue "D ARG 719": "NH1" <-> "NH2" Residue "D ARG 769": "NH1" <-> "NH2" Residue "D ARG 779": "NH1" <-> "NH2" Residue "D ARG 782": "NH1" <-> "NH2" Residue "D ARG 787": "NH1" <-> "NH2" Residue "D ARG 797": "NH1" <-> "NH2" Residue "D GLU 821": "OE1" <-> "OE2" Residue "D ARG 826": "NH1" <-> "NH2" Residue "D ARG 876": "NH1" <-> "NH2" Residue "D GLU 882": "OE1" <-> "OE2" Residue "D GLU 889": "OE1" <-> "OE2" Residue "D ARG 973": "NH1" <-> "NH2" Residue "D GLU 990": "OE1" <-> "OE2" Residue "D GLU 1008": "OE1" <-> "OE2" Residue "D GLU 1015": "OE1" <-> "OE2" Residue "D GLU 1036": "OE1" <-> "OE2" Residue "D GLU 1045": "OE1" <-> "OE2" Residue "D GLU 1049": "OE1" <-> "OE2" Residue "D GLU 1065": "OE1" <-> "OE2" Residue "D GLU 1090": "OE1" <-> "OE2" Residue "D GLU 1117": "OE1" <-> "OE2" Residue "D GLU 1120": "OE1" <-> "OE2" Residue "D GLU 1138": "OE1" <-> "OE2" Residue "D GLU 1147": "OE1" <-> "OE2" Residue "D GLU 1171": "OE1" <-> "OE2" Residue "D GLU 1172": "OE1" <-> "OE2" Residue "D GLU 1178": "OE1" <-> "OE2" Residue "D GLU 1188": "OE1" <-> "OE2" Residue "D GLU 1212": "OE1" <-> "OE2" Residue "D GLU 1215": "OE1" <-> "OE2" Residue "D GLU 1231": "OE1" <-> "OE2" Residue "D GLU 1267": "OE1" <-> "OE2" Residue "D GLU 1292": "OE1" <-> "OE2" Residue "D GLU 1306": "OE1" <-> "OE2" Residue "D GLU 1319": "OE1" <-> "OE2" Residue "D GLU 1334": "OE1" <-> "OE2" Residue "D GLU 1342": "OE1" <-> "OE2" Residue "D GLU 1350": "OE1" <-> "OE2" Residue "D GLU 1382": "OE1" <-> "OE2" Residue "D GLU 1389": "OE1" <-> "OE2" Residue "D GLU 1400": "OE1" <-> "OE2" Residue "D GLU 1432": "OE1" <-> "OE2" Residue "D GLU 1435": "OE1" <-> "OE2" Residue "D GLU 1447": "OE1" <-> "OE2" Residue "D GLU 1454": "OE1" <-> "OE2" Residue "D GLU 1476": "OE1" <-> "OE2" Residue "D GLU 1485": "OE1" <-> "OE2" Residue "E ARG 41": "NH1" <-> "NH2" Residue "E ARG 106": "NH1" <-> "NH2" Residue "E ARG 109": "NH1" <-> "NH2" Residue "E GLU 293": "OE1" <-> "OE2" Residue "E GLU 303": "OE1" <-> "OE2" Residue "E GLU 313": "OE1" <-> "OE2" Residue "E PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 451": "OE1" <-> "OE2" Residue "E GLU 500": "OE1" <-> "OE2" Residue "E GLU 589": "OE1" <-> "OE2" Residue "E PHE 783": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 976": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 1011": "OE1" <-> "OE2" Residue "E GLU 1138": "OE1" <-> "OE2" Residue "E GLU 1175": "OE1" <-> "OE2" Residue "E GLU 1274": "OE1" <-> "OE2" Residue "E GLU 1292": "OE1" <-> "OE2" Residue "E ARG 1313": "NH1" <-> "NH2" Residue "E GLU 1338": "OE1" <-> "OE2" Residue "E GLU 1622": "OE1" <-> "OE2" Residue "E GLU 1628": "OE1" <-> "OE2" Residue "E GLU 1630": "OE1" <-> "OE2" Residue "F ARG 13": "NH1" <-> "NH2" Residue "F ARG 48": "NH1" <-> "NH2" Residue "F GLU 57": "OE1" <-> "OE2" Residue "F GLU 73": "OE1" <-> "OE2" Residue "F ARG 109": "NH1" <-> "NH2" Residue "F GLU 129": "OE1" <-> "OE2" Residue "F GLU 133": "OE1" <-> "OE2" Residue "F GLU 169": "OE1" <-> "OE2" Residue "F ARG 183": "NH1" <-> "NH2" Residue "F GLU 291": "OE1" <-> "OE2" Residue "F GLU 415": "OE1" <-> "OE2" Residue "F GLU 465": "OE1" <-> "OE2" Residue "F GLU 479": "OE1" <-> "OE2" Residue "F GLU 504": "OE1" <-> "OE2" Residue "F GLU 512": "OE1" <-> "OE2" Residue "F ARG 523": "NH1" <-> "NH2" Residue "F GLU 538": "OE1" <-> "OE2" Residue "F ARG 579": "NH1" <-> "NH2" Residue "F GLU 599": "OE1" <-> "OE2" Residue "F GLU 690": "OE1" <-> "OE2" Residue "F GLU 723": "OE1" <-> "OE2" Residue "F GLU 727": "OE1" <-> "OE2" Residue "F ARG 771": "NH1" <-> "NH2" Residue "F ARG 774": "NH1" <-> "NH2" Residue "F GLU 856": "OE1" <-> "OE2" Residue "F GLU 885": "OE1" <-> "OE2" Residue "F GLU 950": "OE1" <-> "OE2" Residue "F GLU 987": "OE1" <-> "OE2" Residue "F GLU 1001": "OE1" <-> "OE2" Residue "F GLU 1208": "OE1" <-> "OE2" Residue "F GLU 1224": "OE1" <-> "OE2" Residue "F GLU 1278": "OE1" <-> "OE2" Residue "F ARG 1635": "NH1" <-> "NH2" Residue "F ARG 1643": "NH1" <-> "NH2" Residue "F GLU 1650": "OE1" <-> "OE2" Residue "G ARG 274": "NH1" <-> "NH2" Residue "H ARG 309": "NH1" <-> "NH2" Residue "H GLU 356": "OE1" <-> "OE2" Residue "H ARG 373": "NH1" <-> "NH2" Residue "H ARG 446": "NH1" <-> "NH2" Residue "H ARG 462": "NH1" <-> "NH2" Residue "H ARG 469": "NH1" <-> "NH2" Residue "I ARG 702": "NH1" <-> "NH2" Residue "I GLU 753": "OE1" <-> "OE2" Residue "I GLU 787": "OE1" <-> "OE2" Residue "J ARG 274": "NH1" <-> "NH2" Residue "J GLU 381": "OE1" <-> "OE2" Residue "J ASP 402": "OD1" <-> "OD2" Residue "J ARG 456": "NH1" <-> "NH2" Residue "K ARG 309": "NH1" <-> "NH2" Residue "K GLU 356": "OE1" <-> "OE2" Residue "K ARG 373": "NH1" <-> "NH2" Residue "K GLU 448": "OE1" <-> "OE2" Residue "K GLU 511": "OE1" <-> "OE2" Residue "L ARG 702": "NH1" <-> "NH2" Residue "L ARG 741": "NH1" <-> "NH2" Residue "M GLU 24": "OE1" <-> "OE2" Residue "M GLU 119": "OE1" <-> "OE2" Residue "M GLU 197": "OE1" <-> "OE2" Residue "M GLU 204": "OE1" <-> "OE2" Residue "M GLU 213": "OE1" <-> "OE2" Residue "M GLU 237": "OE1" <-> "OE2" Residue "M GLU 255": "OE1" <-> "OE2" Residue "M GLU 261": "OE1" <-> "OE2" Residue "M GLU 272": "OE1" <-> "OE2" Residue "M GLU 279": "OE1" <-> "OE2" Residue "M GLU 296": "OE1" <-> "OE2" Residue "M GLU 348": "OE1" <-> "OE2" Residue "M GLU 355": "OE1" <-> "OE2" Residue "M GLU 364": "OE1" <-> "OE2" Residue "M GLU 385": "OE1" <-> "OE2" Residue "M GLU 393": "OE1" <-> "OE2" Residue "M GLU 433": "OE1" <-> "OE2" Residue "M GLU 445": "OE1" <-> "OE2" Residue "M GLU 449": "OE1" <-> "OE2" Residue "M TYR 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 455": "OE1" <-> "OE2" Residue "M GLU 500": "OE1" <-> "OE2" Residue "M GLU 555": "OE1" <-> "OE2" Residue "M GLU 585": "OE1" <-> "OE2" Residue "M GLU 605": "OE1" <-> "OE2" Residue "M GLU 616": "OE1" <-> "OE2" Residue "M GLU 618": "OE1" <-> "OE2" Residue "M GLU 625": "OE1" <-> "OE2" Residue "M GLU 633": "OE1" <-> "OE2" Residue "M GLU 648": "OE1" <-> "OE2" Residue "M GLU 682": "OE1" <-> "OE2" Residue "M GLU 725": "OE1" <-> "OE2" Residue "M GLU 740": "OE1" <-> "OE2" Residue "M GLU 791": "OE1" <-> "OE2" Residue "M GLU 827": "OE1" <-> "OE2" Residue "N GLU 24": "OE1" <-> "OE2" Residue "N GLU 27": "OE1" <-> "OE2" Residue "N GLU 119": "OE1" <-> "OE2" Residue "N GLU 237": "OE1" <-> "OE2" Residue "N GLU 255": "OE1" <-> "OE2" Residue "N GLU 272": "OE1" <-> "OE2" Residue "N GLU 355": "OE1" <-> "OE2" Residue "N GLU 364": "OE1" <-> "OE2" Residue "N GLU 385": "OE1" <-> "OE2" Residue "N GLU 449": "OE1" <-> "OE2" Residue "N GLU 455": "OE1" <-> "OE2" Residue "N GLU 460": "OE1" <-> "OE2" Residue "N GLU 500": "OE1" <-> "OE2" Residue "N GLU 555": "OE1" <-> "OE2" Residue "N GLU 605": "OE1" <-> "OE2" Residue "N GLU 625": "OE1" <-> "OE2" Residue "N GLU 648": "OE1" <-> "OE2" Residue "N GLU 649": "OE1" <-> "OE2" Residue "N GLU 712": "OE1" <-> "OE2" Residue "N GLU 725": "OE1" <-> "OE2" Residue "N GLU 791": "OE1" <-> "OE2" Residue "N GLU 827": "OE1" <-> "OE2" Residue "O GLU 70": "OE1" <-> "OE2" Residue "O GLU 72": "OE1" <-> "OE2" Residue "O GLU 89": "OE1" <-> "OE2" Residue "O GLU 96": "OE1" <-> "OE2" Residue "O GLU 128": "OE1" <-> "OE2" Residue "O GLU 149": "OE1" <-> "OE2" Residue "O GLU 158": "OE1" <-> "OE2" Residue "O GLU 168": "OE1" <-> "OE2" Residue "O GLU 190": "OE1" <-> "OE2" Residue "O GLU 196": "OE1" <-> "OE2" Residue "O GLU 198": "OE1" <-> "OE2" Residue "O GLU 219": "OE1" <-> "OE2" Residue "O GLU 243": "OE1" <-> "OE2" Residue "O GLU 267": "OE1" <-> "OE2" Residue "O GLU 285": "OE1" <-> "OE2" Residue "O GLU 292": "OE1" <-> "OE2" Residue "O GLU 332": "OE1" <-> "OE2" Residue "O GLU 338": "OE1" <-> "OE2" Residue "O GLU 339": "OE1" <-> "OE2" Residue "O GLU 340": "OE1" <-> "OE2" Residue "O GLU 346": "OE1" <-> "OE2" Residue "O GLU 416": "OE1" <-> "OE2" Residue "O GLU 463": "OE1" <-> "OE2" Residue "O GLU 519": "OE1" <-> "OE2" Residue "O GLU 531": "OE1" <-> "OE2" Residue "O GLU 534": "OE1" <-> "OE2" Residue "O GLU 535": "OE1" <-> "OE2" Residue "O GLU 556": "OE1" <-> "OE2" Residue "O GLU 566": "OE1" <-> "OE2" Residue "O GLU 569": "OE1" <-> "OE2" Residue "O GLU 597": "OE1" <-> "OE2" Residue "O GLU 610": "OE1" <-> "OE2" Residue "O GLU 619": "OE1" <-> "OE2" Residue "O GLU 622": "OE1" <-> "OE2" Residue "O GLU 626": "OE1" <-> "OE2" Residue "O GLU 639": "OE1" <-> "OE2" Residue "O GLU 655": "OE1" <-> "OE2" Residue "O GLU 674": "OE1" <-> "OE2" Residue "O GLU 682": "OE1" <-> "OE2" Residue "O GLU 699": "OE1" <-> "OE2" Residue "O GLU 725": "OE1" <-> "OE2" Residue "O GLU 726": "OE1" <-> "OE2" Residue "O GLU 738": "OE1" <-> "OE2" Residue "O GLU 753": "OE1" <-> "OE2" Residue "O GLU 791": "OE1" <-> "OE2" Residue "O GLU 817": "OE1" <-> "OE2" Residue "O GLU 842": "OE1" <-> "OE2" Residue "O GLU 865": "OE1" <-> "OE2" Residue "O GLU 869": "OE1" <-> "OE2" Residue "O GLU 890": "OE1" <-> "OE2" Residue "O GLU 908": "OE1" <-> "OE2" Residue "O GLU 911": "OE1" <-> "OE2" Residue "O GLU 917": "OE1" <-> "OE2" Residue "O GLU 936": "OE1" <-> "OE2" Residue "O GLU 940": "OE1" <-> "OE2" Residue "O GLU 943": "OE1" <-> "OE2" Residue "O GLU 946": "OE1" <-> "OE2" Residue "O GLU 982": "OE1" <-> "OE2" Residue "O GLU 1010": "OE1" <-> "OE2" Residue "O GLU 1022": "OE1" <-> "OE2" Residue "O GLU 1086": "OE1" <-> "OE2" Residue "O GLU 1089": "OE1" <-> "OE2" Residue "O GLU 1093": "OE1" <-> "OE2" Residue "O GLU 1105": "OE1" <-> "OE2" Residue "O GLU 1106": "OE1" <-> "OE2" Residue "O GLU 1110": "OE1" <-> "OE2" Residue "O GLU 1129": "OE1" <-> "OE2" Residue "O GLU 1132": "OE1" <-> "OE2" Residue "O GLU 1158": "OE1" <-> "OE2" Residue "O GLU 1162": "OE1" <-> "OE2" Residue "O GLU 1180": "OE1" <-> "OE2" Residue "O GLU 1185": "OE1" <-> "OE2" Residue "O GLU 1217": "OE1" <-> "OE2" Residue "O GLU 1231": "OE1" <-> "OE2" Residue "O GLU 1237": "OE1" <-> "OE2" Residue "O GLU 1259": "OE1" <-> "OE2" Residue "O GLU 1330": "OE1" <-> "OE2" Residue "O GLU 1333": "OE1" <-> "OE2" Residue "O GLU 1337": "OE1" <-> "OE2" Residue "O GLU 1342": "OE1" <-> "OE2" Residue "O GLU 1364": "OE1" <-> "OE2" Residue "O GLU 1370": "OE1" <-> "OE2" Residue "P ARG 124": "NH1" <-> "NH2" Residue "P ARG 137": "NH1" <-> "NH2" Residue "P GLU 149": "OE1" <-> "OE2" Residue "P GLU 159": "OE1" <-> "OE2" Residue "P ARG 181": "NH1" <-> "NH2" Residue "P ARG 218": "NH1" <-> "NH2" Residue "P ARG 278": "NH1" <-> "NH2" Residue "P ARG 281": "NH1" <-> "NH2" Residue "P GLU 342": "OE1" <-> "OE2" Residue "P ARG 365": "NH1" <-> "NH2" Residue "P ARG 378": "NH1" <-> "NH2" Residue "P GLU 394": "OE1" <-> "OE2" Residue "P ARG 400": "NH1" <-> "NH2" Residue "P ARG 408": "NH1" <-> "NH2" Residue "P ARG 445": "NH1" <-> "NH2" Residue "P ARG 454": "NH1" <-> "NH2" Residue "P ARG 461": "NH1" <-> "NH2" Residue "P ARG 491": "NH1" <-> "NH2" Residue "P GLU 518": "OE1" <-> "OE2" Residue "P GLU 546": "OE1" <-> "OE2" Residue "P GLU 549": "OE1" <-> "OE2" Residue "P GLU 600": "OE1" <-> "OE2" Residue "P GLU 635": "OE1" <-> "OE2" Residue "P ARG 638": "NH1" <-> "NH2" Residue "P ARG 653": "NH1" <-> "NH2" Residue "P ARG 696": "NH1" <-> "NH2" Residue "P ARG 719": "NH1" <-> "NH2" Residue "P ARG 769": "NH1" <-> "NH2" Residue "P ARG 779": "NH1" <-> "NH2" Residue "P ARG 782": "NH1" <-> "NH2" Residue "P ARG 787": "NH1" <-> "NH2" Residue "P ARG 797": "NH1" <-> "NH2" Residue "P GLU 821": "OE1" <-> "OE2" Residue "P ARG 826": "NH1" <-> "NH2" Residue "P ARG 876": "NH1" <-> "NH2" Residue "P GLU 882": "OE1" <-> "OE2" Residue "P GLU 889": "OE1" <-> "OE2" Residue "P ARG 973": "NH1" <-> "NH2" Residue "P GLU 990": "OE1" <-> "OE2" Residue "P GLU 1008": "OE1" <-> "OE2" Residue "P GLU 1015": "OE1" <-> "OE2" Residue "P GLU 1036": "OE1" <-> "OE2" Residue "P GLU 1045": "OE1" <-> "OE2" Residue "P GLU 1049": "OE1" <-> "OE2" Residue "P GLU 1065": "OE1" <-> "OE2" Residue "P GLU 1090": "OE1" <-> "OE2" Residue "P GLU 1117": "OE1" <-> "OE2" Residue "P GLU 1120": "OE1" <-> "OE2" Residue "P GLU 1138": "OE1" <-> "OE2" Residue "P GLU 1147": "OE1" <-> "OE2" Residue "P GLU 1171": "OE1" <-> "OE2" Residue "P GLU 1172": "OE1" <-> "OE2" Residue "P GLU 1178": "OE1" <-> "OE2" Residue "P GLU 1188": "OE1" <-> "OE2" Residue "P GLU 1212": "OE1" <-> "OE2" Residue "P GLU 1215": "OE1" <-> "OE2" Residue "P GLU 1231": "OE1" <-> "OE2" Residue "P GLU 1267": "OE1" <-> "OE2" Residue "P GLU 1292": "OE1" <-> "OE2" Residue "P GLU 1306": "OE1" <-> "OE2" Residue "P GLU 1319": "OE1" <-> "OE2" Residue "P GLU 1334": "OE1" <-> "OE2" Residue "P GLU 1342": "OE1" <-> "OE2" Residue "P GLU 1350": "OE1" <-> "OE2" Residue "P GLU 1382": "OE1" <-> "OE2" Residue "P GLU 1389": "OE1" <-> "OE2" Residue "P GLU 1400": "OE1" <-> "OE2" Residue "P GLU 1432": "OE1" <-> "OE2" Residue "P GLU 1435": "OE1" <-> "OE2" Residue "P GLU 1447": "OE1" <-> "OE2" Residue "P GLU 1454": "OE1" <-> "OE2" Residue "P GLU 1476": "OE1" <-> "OE2" Residue "P GLU 1485": "OE1" <-> "OE2" Residue "Q ARG 41": "NH1" <-> "NH2" Residue "Q ARG 106": "NH1" <-> "NH2" Residue "Q ARG 109": "NH1" <-> "NH2" Residue "Q GLU 293": "OE1" <-> "OE2" Residue "Q GLU 303": "OE1" <-> "OE2" Residue "Q GLU 313": "OE1" <-> "OE2" Residue "Q PHE 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 451": "OE1" <-> "OE2" Residue "Q GLU 500": "OE1" <-> "OE2" Residue "Q GLU 589": "OE1" <-> "OE2" Residue "Q PHE 783": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 976": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 1011": "OE1" <-> "OE2" Residue "Q GLU 1138": "OE1" <-> "OE2" Residue "Q GLU 1175": "OE1" <-> "OE2" Residue "Q GLU 1274": "OE1" <-> "OE2" Residue "Q GLU 1292": "OE1" <-> "OE2" Residue "Q ARG 1313": "NH1" <-> "NH2" Residue "Q GLU 1338": "OE1" <-> "OE2" Residue "Q GLU 1622": "OE1" <-> "OE2" Residue "Q GLU 1628": "OE1" <-> "OE2" Residue "Q GLU 1630": "OE1" <-> "OE2" Residue "R ARG 13": "NH1" <-> "NH2" Residue "R ARG 48": "NH1" <-> "NH2" Residue "R GLU 57": "OE1" <-> "OE2" Residue "R GLU 73": "OE1" <-> "OE2" Residue "R ARG 109": "NH1" <-> "NH2" Residue "R GLU 129": "OE1" <-> "OE2" Residue "R GLU 133": "OE1" <-> "OE2" Residue "R GLU 169": "OE1" <-> "OE2" Residue "R ARG 183": "NH1" <-> "NH2" Residue "R GLU 291": "OE1" <-> "OE2" Residue "R GLU 415": "OE1" <-> "OE2" Residue "R GLU 465": "OE1" <-> "OE2" Residue "R GLU 479": "OE1" <-> "OE2" Residue "R GLU 504": "OE1" <-> "OE2" Residue "R GLU 512": "OE1" <-> "OE2" Residue "R ARG 523": "NH1" <-> "NH2" Residue "R GLU 538": "OE1" <-> "OE2" Residue "R ARG 579": "NH1" <-> "NH2" Residue "R GLU 599": "OE1" <-> "OE2" Residue "R GLU 690": "OE1" <-> "OE2" Residue "R GLU 723": "OE1" <-> "OE2" Residue "R GLU 727": "OE1" <-> "OE2" Residue "R ARG 771": "NH1" <-> "NH2" Residue "R ARG 774": "NH1" <-> "NH2" Residue "R GLU 856": "OE1" <-> "OE2" Residue "R GLU 885": "OE1" <-> "OE2" Residue "R GLU 950": "OE1" <-> "OE2" Residue "R GLU 987": "OE1" <-> "OE2" Residue "R GLU 1001": "OE1" <-> "OE2" Residue "R GLU 1208": "OE1" <-> "OE2" Residue "R GLU 1224": "OE1" <-> "OE2" Residue "R GLU 1278": "OE1" <-> "OE2" Residue "R ARG 1635": "NH1" <-> "NH2" Residue "R ARG 1643": "NH1" <-> "NH2" Residue "R GLU 1650": "OE1" <-> "OE2" Residue "S ARG 274": "NH1" <-> "NH2" Residue "T ARG 309": "NH1" <-> "NH2" Residue "T GLU 356": "OE1" <-> "OE2" Residue "T ARG 373": "NH1" <-> "NH2" Residue "T ARG 446": "NH1" <-> "NH2" Residue "T ARG 462": "NH1" <-> "NH2" Residue "T ARG 469": "NH1" <-> "NH2" Residue "U ARG 702": "NH1" <-> "NH2" Residue "U GLU 753": "OE1" <-> "OE2" Residue "U GLU 787": "OE1" <-> "OE2" Residue "V ARG 274": "NH1" <-> "NH2" Residue "V GLU 381": "OE1" <-> "OE2" Residue "V ARG 456": "NH1" <-> "NH2" Residue "W ARG 309": "NH1" <-> "NH2" Residue "W GLU 356": "OE1" <-> "OE2" Residue "W ARG 373": "NH1" <-> "NH2" Residue "W GLU 448": "OE1" <-> "OE2" Residue "W GLU 511": "OE1" <-> "OE2" Residue "X ARG 702": "NH1" <-> "NH2" Residue "X ARG 741": "NH1" <-> "NH2" Residue "Z ASP 30": "OD1" <-> "OD2" Residue "Z GLU 119": "OE1" <-> "OE2" Residue "Z GLU 237": "OE1" <-> "OE2" Residue "Z GLU 255": "OE1" <-> "OE2" Residue "Z GLU 272": "OE1" <-> "OE2" Residue "Z GLU 355": "OE1" <-> "OE2" Residue "Z GLU 364": "OE1" <-> "OE2" Residue "Z GLU 385": "OE1" <-> "OE2" Residue "Z GLU 449": "OE1" <-> "OE2" Residue "Z GLU 455": "OE1" <-> "OE2" Residue "Z GLU 460": "OE1" <-> "OE2" Residue "Z GLU 500": "OE1" <-> "OE2" Residue "Z GLU 555": "OE1" <-> "OE2" Residue "Z GLU 605": "OE1" <-> "OE2" Residue "Z GLU 625": "OE1" <-> "OE2" Residue "Z GLU 648": "OE1" <-> "OE2" Residue "Z GLU 649": "OE1" <-> "OE2" Residue "Z GLU 712": "OE1" <-> "OE2" Residue "Z GLU 725": "OE1" <-> "OE2" Residue "Z GLU 791": "OE1" <-> "OE2" Residue "Z GLU 827": "OE1" <-> "OE2" Time to flip residues: 0.30s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 133827 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 5720 Number of conformers: 1 Conformer: "" Number of residues, atoms: 732, 5720 Classifications: {'peptide': 732} Incomplete info: {'truncation_to_alanine': 58} Link IDs: {'PTRANS': 17, 'TRANS': 714} Chain breaks: 4 Unresolved non-hydrogen bonds: 208 Unresolved non-hydrogen angles: 260 Unresolved non-hydrogen dihedrals: 163 Unresolved non-hydrogen chiralities: 21 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 1, 'ASN:plan1': 5, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 5, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 113 Chain: "C" Number of atoms: 10452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1325, 10452 Classifications: {'peptide': 1325} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 46, 'TRANS': 1275} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 3, 'ASN:plan1': 1, 'PHE:plan': 1} Unresolved non-hydrogen planarities: 35 Chain: "D" Number of atoms: 10966 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1398, 10966 Classifications: {'peptide': 1398} Incomplete info: {'truncation_to_alanine': 55} Link IDs: {'CIS': 3, 'PTRANS': 49, 'TRANS': 1345} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 202 Unresolved non-hydrogen angles: 253 Unresolved non-hydrogen dihedrals: 166 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'ASP:plan': 4, 'PHE:plan': 3, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 115 Chain: "E" Number of atoms: 12362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1552, 12362 Classifications: {'peptide': 1552} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 40} Link IDs: {'PTRANS': 43, 'TRANS': 1508} Chain breaks: 6 Unresolved non-hydrogen bonds: 152 Unresolved non-hydrogen angles: 194 Unresolved non-hydrogen dihedrals: 127 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 2, 'ASN:plan1': 5, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 3} Unresolved non-hydrogen planarities: 92 Chain: "F" Number of atoms: 12239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1622, 12239 Classifications: {'peptide': 1622} Incomplete info: {'truncation_to_alanine': 217} Link IDs: {'PTRANS': 38, 'TRANS': 1583} Chain breaks: 2 Unresolved chain link angles: 11 Unresolved non-hydrogen bonds: 824 Unresolved non-hydrogen angles: 1059 Unresolved non-hydrogen dihedrals: 703 Unresolved non-hydrogen chiralities: 72 Planarities with less than four sites: {'GLN:plan1': 13, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 16, 'TRP:plan': 3, 'ASP:plan': 6, 'PHE:plan': 12, 'GLU:plan': 11, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 442 Chain: "G" Number of atoms: 1533 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1533 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PTRANS': 4, 'TRANS': 195} Unresolved non-hydrogen bonds: 52 Unresolved non-hydrogen angles: 66 Unresolved non-hydrogen dihedrals: 40 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'HIS:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 32 Chain: "H" Number of atoms: 1811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1811 Classifications: {'peptide': 246} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 7, 'TRANS': 238} Chain breaks: 1 Unresolved non-hydrogen bonds: 188 Unresolved non-hydrogen angles: 237 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 4, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 104 Chain: "I" Number of atoms: 1418 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1418 Classifications: {'peptide': 187} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'TRANS': 186} Unresolved non-hydrogen bonds: 75 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 4, 'ASP:plan': 1, 'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 45 Chain: "J" Number of atoms: 1492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1492 Classifications: {'peptide': 195} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 4, 'TRANS': 190} Chain breaks: 1 Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'PHE:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "K" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 1808 Classifications: {'peptide': 254} Incomplete info: {'truncation_to_alanine': 75} Link IDs: {'PTRANS': 7, 'TRANS': 246} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 248 Unresolved non-hydrogen angles: 309 Unresolved non-hydrogen dihedrals: 199 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 8, 'ASP:plan': 4, 'ASN:plan1': 4, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 8, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 123 Chain: "L" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1366 Classifications: {'peptide': 187} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 36} Link IDs: {'TRANS': 186} Unresolved non-hydrogen bonds: 128 Unresolved non-hydrogen angles: 163 Unresolved non-hydrogen dihedrals: 99 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 4, 'ASN:plan1': 5, 'ASP:plan': 2, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 80 Chain: "M" Number of atoms: 5697 Number of conformers: 1 Conformer: "" Number of residues, atoms: 729, 5697 Classifications: {'peptide': 729} Incomplete info: {'truncation_to_alanine': 58} Link IDs: {'PTRANS': 17, 'TRANS': 711} Chain breaks: 4 Unresolved non-hydrogen bonds: 207 Unresolved non-hydrogen angles: 258 Unresolved non-hydrogen dihedrals: 163 Unresolved non-hydrogen chiralities: 20 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 1, 'ASN:plan1': 4, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 6, 'ARG:plan': 6} Unresolved non-hydrogen planarities: 114 Chain: "N" Number of atoms: 5766 Number of conformers: 1 Conformer: "" Number of residues, atoms: 746, 5766 Classifications: {'peptide': 746} Incomplete info: {'truncation_to_alanine': 69} Link IDs: {'PTRANS': 17, 'TRANS': 728} Chain breaks: 4 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 281 Unresolved non-hydrogen angles: 348 Unresolved non-hydrogen dihedrals: 236 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 4, 'ASN:plan1': 6, 'ASP:plan': 5, 'PHE:plan': 3, 'GLU:plan': 4, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 175 Chain: "O" Number of atoms: 10452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1325, 10452 Classifications: {'peptide': 1325} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'CIS': 1, 'PCIS': 2, 'PTRANS': 46, 'TRANS': 1275} Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 62 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ARG:plan': 3, 'ASN:plan1': 1, 'PHE:plan': 1} Unresolved non-hydrogen planarities: 35 Chain: "P" Number of atoms: 10956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1398, 10956 Classifications: {'peptide': 1398} Incomplete info: {'truncation_to_alanine': 57} Link IDs: {'CIS': 3, 'PTRANS': 49, 'TRANS': 1345} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 213 Unresolved non-hydrogen angles: 268 Unresolved non-hydrogen dihedrals: 176 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 2, 'HIS:plan': 1, 'TYR:plan': 3, 'ASN:plan1': 3, 'ASP:plan': 5, 'PHE:plan': 3, 'GLU:plan': 6, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 125 Chain: "Q" Number of atoms: 12362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1552, 12362 Classifications: {'peptide': 1552} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 40} Link IDs: {'PTRANS': 43, 'TRANS': 1508} Chain breaks: 6 Unresolved non-hydrogen bonds: 152 Unresolved non-hydrogen angles: 194 Unresolved non-hydrogen dihedrals: 127 Unresolved non-hydrogen chiralities: 10 Planarities with less than four sites: {'GLN:plan1': 3, 'TYR:plan': 2, 'ASN:plan1': 5, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 2, 'GLU:plan': 3} Unresolved non-hydrogen planarities: 92 Chain: "R" Number of atoms: 12239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1622, 12239 Classifications: {'peptide': 1622} Incomplete info: {'truncation_to_alanine': 217} Link IDs: {'PTRANS': 38, 'TRANS': 1583} Chain breaks: 2 Unresolved chain link angles: 11 Unresolved non-hydrogen bonds: 824 Unresolved non-hydrogen angles: 1059 Unresolved non-hydrogen dihedrals: 703 Unresolved non-hydrogen chiralities: 72 Planarities with less than four sites: {'GLN:plan1': 13, 'HIS:plan': 2, 'TYR:plan': 18, 'ASN:plan1': 16, 'TRP:plan': 3, 'ASP:plan': 6, 'PHE:plan': 12, 'GLU:plan': 11, 'ARG:plan': 9} Unresolved non-hydrogen planarities: 442 Chain: "S" Number of atoms: 1529 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1529 Classifications: {'peptide': 200} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 4, 'TRANS': 195} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 70 Unresolved non-hydrogen dihedrals: 44 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 2, 'GLU:plan': 2, 'HIS:plan': 1, 'ARG:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 32 Chain: "T" Number of atoms: 1811 Number of conformers: 1 Conformer: "" Number of residues, atoms: 246, 1811 Classifications: {'peptide': 246} Incomplete info: {'truncation_to_alanine': 51} Link IDs: {'PTRANS': 7, 'TRANS': 238} Chain breaks: 1 Unresolved non-hydrogen bonds: 188 Unresolved non-hydrogen angles: 237 Unresolved non-hydrogen dihedrals: 151 Unresolved non-hydrogen chiralities: 18 Planarities with less than four sites: {'GLN:plan1': 4, 'TYR:plan': 1, 'ASN:plan1': 4, 'TRP:plan': 1, 'ASP:plan': 2, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 104 Chain: "U" Number of atoms: 1418 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1418 Classifications: {'peptide': 187} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'TRANS': 186} Unresolved non-hydrogen bonds: 75 Unresolved non-hydrogen angles: 96 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'GLN:plan1': 1, 'ASN:plan1': 4, 'ASP:plan': 1, 'PHE:plan': 2, 'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 45 Chain: "V" Number of atoms: 1492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 195, 1492 Classifications: {'peptide': 195} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 4, 'TRANS': 190} Chain breaks: 1 Unresolved non-hydrogen bonds: 60 Unresolved non-hydrogen angles: 78 Unresolved non-hydrogen dihedrals: 49 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'PHE:plan': 2, 'TYR:plan': 1, 'ASN:plan1': 1, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 Chain: "W" Number of atoms: 1805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 254, 1805 Classifications: {'peptide': 254} Incomplete info: {'truncation_to_alanine': 76} Link IDs: {'PTRANS': 7, 'TRANS': 246} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 251 Unresolved non-hydrogen angles: 313 Unresolved non-hydrogen dihedrals: 201 Unresolved non-hydrogen chiralities: 25 Planarities with less than four sites: {'GLN:plan1': 8, 'ASP:plan': 4, 'ASN:plan1': 4, 'TRP:plan': 1, 'HIS:plan': 1, 'PHE:plan': 1, 'GLU:plan': 8, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 123 Chain: "X" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 187, 1366 Classifications: {'peptide': 187} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 36} Link IDs: {'TRANS': 186} Unresolved non-hydrogen bonds: 128 Unresolved non-hydrogen angles: 163 Unresolved non-hydrogen dihedrals: 99 Unresolved non-hydrogen chiralities: 12 Planarities with less than four sites: {'GLN:plan1': 4, 'ASN:plan1': 5, 'ASP:plan': 2, 'PHE:plan': 3, 'GLU:plan': 5, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 80 Chain: "Z" Number of atoms: 5767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 746, 5767 Classifications: {'peptide': 746} Incomplete info: {'truncation_to_alanine': 69} Link IDs: {'PTRANS': 17, 'TRANS': 728} Chain breaks: 4 Unresolved chain link angles: 2 Unresolved non-hydrogen bonds: 280 Unresolved non-hydrogen angles: 348 Unresolved non-hydrogen dihedrals: 234 Unresolved non-hydrogen chiralities: 14 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 4, 'ASN:plan1': 7, 'ASP:plan': 5, 'PHE:plan': 3, 'GLU:plan': 4, 'ARG:plan': 11} Unresolved non-hydrogen planarities: 178 Time building chain proxies: 49.51, per 1000 atoms: 0.37 Number of scatterers: 133827 At special positions: 0 Unit cell: (321.976, 329.992, 257.848, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 332 16.00 O 25904 8.00 N 22320 7.00 C 85271 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: 37.81 Conformation dependent library (CDL) restraints added in 17.4 seconds 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 33346 Finding SS restraints... Secondary structure from input PDB file: 748 helices and 52 sheets defined 62.0% alpha, 4.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.07 Creating SS restraints... Processing helix chain 'A' and resid 13 through 32 Processing helix chain 'A' and resid 44 through 56 Processing helix chain 'A' and resid 80 through 92 Processing helix chain 'A' and resid 113 through 140 removed outlier: 3.977A pdb=" N ASP A 135 " --> pdb=" O GLY A 131 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N PHE A 136 " --> pdb=" O ALA A 132 " (cutoff:3.500A) Processing helix chain 'A' and resid 191 through 195 Processing helix chain 'A' and resid 201 through 204 Processing helix chain 'A' and resid 205 through 228 Processing helix chain 'A' and resid 233 through 243 Processing helix chain 'A' and resid 248 through 263 Processing helix chain 'A' and resid 269 through 294 Processing helix chain 'A' and resid 300 through 313 Processing helix chain 'A' and resid 333 through 343 Processing helix chain 'A' and resid 345 through 356 Processing helix chain 'A' and resid 361 through 363 No H-bonds generated for 'chain 'A' and resid 361 through 363' Processing helix chain 'A' and resid 364 through 377 removed outlier: 3.708A pdb=" N LEU A 368 " --> pdb=" O GLU A 364 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR A 369 " --> pdb=" O GLN A 365 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 398 removed outlier: 3.569A pdb=" N LYS A 389 " --> pdb=" O GLU A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 417 Processing helix chain 'A' and resid 431 through 442 Processing helix chain 'A' and resid 452 through 456 Processing helix chain 'A' and resid 458 through 470 Processing helix chain 'A' and resid 477 through 485 Processing helix chain 'A' and resid 487 through 497 Processing helix chain 'A' and resid 499 through 513 Processing helix chain 'A' and resid 533 through 543 Processing helix chain 'A' and resid 549 through 559 removed outlier: 3.811A pdb=" N LEU A 559 " --> pdb=" O GLU A 555 " (cutoff:3.500A) Processing helix chain 'A' and resid 560 through 564 Processing helix chain 'A' and resid 565 through 584 Processing helix chain 'A' and resid 585 through 590 Processing helix chain 'A' and resid 602 through 607 Processing helix chain 'A' and resid 608 through 612 Processing helix chain 'A' and resid 615 through 635 removed outlier: 4.153A pdb=" N GLU A 625 " --> pdb=" O HIS A 621 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N GLN A 626 " --> pdb=" O THR A 622 " (cutoff:3.500A) Processing helix chain 'A' and resid 636 through 647 Processing helix chain 'A' and resid 649 through 668 Processing helix chain 'A' and resid 684 through 697 Processing helix chain 'A' and resid 699 through 705 removed outlier: 3.731A pdb=" N GLN A 705 " --> pdb=" O GLY A 701 " (cutoff:3.500A) Processing helix chain 'A' and resid 707 through 729 Processing helix chain 'A' and resid 731 through 742 Processing helix chain 'A' and resid 749 through 763 removed outlier: 3.977A pdb=" N ALA A 753 " --> pdb=" O ASP A 749 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ARG A 754 " --> pdb=" O GLU A 750 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N SER A 761 " --> pdb=" O ALA A 757 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N ASN A 762 " --> pdb=" O GLN A 758 " (cutoff:3.500A) Processing helix chain 'A' and resid 764 through 769 Processing helix chain 'A' and resid 770 through 792 Processing helix chain 'A' and resid 796 through 820 removed outlier: 3.723A pdb=" N GLY A 800 " --> pdb=" O SER A 796 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN A 801 " --> pdb=" O SER A 797 " (cutoff:3.500A) Processing helix chain 'A' and resid 821 through 824 Processing helix chain 'A' and resid 825 through 838 Processing helix chain 'C' and resid 68 through 72 removed outlier: 3.839A pdb=" N SER C 71 " --> pdb=" O THR C 68 " (cutoff:3.500A) Processing helix chain 'C' and resid 89 through 107 Processing helix chain 'C' and resid 113 through 118 removed outlier: 4.259A pdb=" N TYR C 117 " --> pdb=" O ASN C 113 " (cutoff:3.500A) Processing helix chain 'C' and resid 132 through 136 Processing helix chain 'C' and resid 147 through 155 removed outlier: 3.567A pdb=" N GLN C 153 " --> pdb=" O GLU C 149 " (cutoff:3.500A) Processing helix chain 'C' and resid 323 through 327 removed outlier: 4.075A pdb=" N LEU C 326 " --> pdb=" O GLY C 323 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ILE C 327 " --> pdb=" O GLY C 324 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 323 through 327' Processing helix chain 'C' and resid 380 through 391 Processing helix chain 'C' and resid 396 through 400 Processing helix chain 'C' and resid 456 through 462 removed outlier: 3.758A pdb=" N SER C 459 " --> pdb=" O THR C 456 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER C 461 " --> pdb=" O ILE C 458 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N LEU C 462 " --> pdb=" O SER C 459 " (cutoff:3.500A) Processing helix chain 'C' and resid 482 through 487 Processing helix chain 'C' and resid 514 through 518 removed outlier: 3.556A pdb=" N SER C 517 " --> pdb=" O ARG C 514 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N GLY C 518 " --> pdb=" O ALA C 515 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 514 through 518' Processing helix chain 'C' and resid 544 through 552 Processing helix chain 'C' and resid 588 through 593 Processing helix chain 'C' and resid 616 through 624 Processing helix chain 'C' and resid 628 through 636 Processing helix chain 'C' and resid 636 through 650 Processing helix chain 'C' and resid 654 through 668 Processing helix chain 'C' and resid 706 through 720 Processing helix chain 'C' and resid 748 through 774 Proline residue: C 771 - end of helix Processing helix chain 'C' and resid 786 through 816 Processing helix chain 'C' and resid 818 through 831 Processing helix chain 'C' and resid 837 through 847 Processing helix chain 'C' and resid 848 through 854 Processing helix chain 'C' and resid 856 through 877 Processing helix chain 'C' and resid 880 through 892 removed outlier: 3.798A pdb=" N ILE C 884 " --> pdb=" O SER C 880 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 917 removed outlier: 3.513A pdb=" N ILE C 901 " --> pdb=" O HIS C 897 " (cutoff:3.500A) Processing helix chain 'C' and resid 920 through 938 Processing helix chain 'C' and resid 943 through 957 Processing helix chain 'C' and resid 959 through 975 Processing helix chain 'C' and resid 978 through 986 Processing helix chain 'C' and resid 994 through 1023 Processing helix chain 'C' and resid 1034 through 1049 Processing helix chain 'C' and resid 1052 through 1066 Processing helix chain 'C' and resid 1068 through 1073 Processing helix chain 'C' and resid 1079 through 1089 removed outlier: 4.137A pdb=" N GLU C1089 " --> pdb=" O LYS C1085 " (cutoff:3.500A) Processing helix chain 'C' and resid 1091 through 1105 Processing helix chain 'C' and resid 1107 through 1121 Processing helix chain 'C' and resid 1126 through 1142 Processing helix chain 'C' and resid 1146 through 1148 No H-bonds generated for 'chain 'C' and resid 1146 through 1148' Processing helix chain 'C' and resid 1149 through 1179 removed outlier: 3.534A pdb=" N ASN C1179 " --> pdb=" O ASN C1175 " (cutoff:3.500A) Processing helix chain 'C' and resid 1184 through 1196 Processing helix chain 'C' and resid 1201 through 1209 removed outlier: 3.571A pdb=" N CYS C1209 " --> pdb=" O LEU C1205 " (cutoff:3.500A) Processing helix chain 'C' and resid 1215 through 1226 Processing helix chain 'C' and resid 1230 through 1248 Processing helix chain 'C' and resid 1256 through 1277 removed outlier: 3.949A pdb=" N SER C1260 " --> pdb=" O VAL C1256 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N PHE C1261 " --> pdb=" O GLY C1257 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N THR C1275 " --> pdb=" O ARG C1271 " (cutoff:3.500A) Processing helix chain 'C' and resid 1284 through 1296 Processing helix chain 'C' and resid 1305 through 1314 removed outlier: 3.972A pdb=" N MET C1310 " --> pdb=" O SER C1306 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N PHE C1311 " --> pdb=" O VAL C1307 " (cutoff:3.500A) Processing helix chain 'C' and resid 1317 through 1332 Processing helix chain 'C' and resid 1335 through 1354 Processing helix chain 'C' and resid 1354 through 1361 Processing helix chain 'C' and resid 1362 through 1368 removed outlier: 3.692A pdb=" N ILE C1366 " --> pdb=" O ALA C1362 " (cutoff:3.500A) Processing helix chain 'C' and resid 1373 through 1377 removed outlier: 3.817A pdb=" N ASP C1377 " --> pdb=" O PRO C1374 " (cutoff:3.500A) Processing helix chain 'C' and resid 1379 through 1388 removed outlier: 3.678A pdb=" N HIS C1388 " --> pdb=" O LYS C1384 " (cutoff:3.500A) Processing helix chain 'D' and resid 99 through 117 Processing helix chain 'D' and resid 142 through 146 Processing helix chain 'D' and resid 157 through 164 Processing helix chain 'D' and resid 300 through 304 removed outlier: 3.882A pdb=" N TRP D 304 " --> pdb=" O SER D 301 " (cutoff:3.500A) Processing helix chain 'D' and resid 330 through 332 No H-bonds generated for 'chain 'D' and resid 330 through 332' Processing helix chain 'D' and resid 333 through 339 Processing helix chain 'D' and resid 394 through 403 removed outlier: 4.035A pdb=" N GLY D 403 " --> pdb=" O SER D 399 " (cutoff:3.500A) Processing helix chain 'D' and resid 472 through 482 removed outlier: 4.392A pdb=" N VAL D 476 " --> pdb=" O THR D 473 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N GLN D 479 " --> pdb=" O VAL D 476 " (cutoff:3.500A) Processing helix chain 'D' and resid 495 through 499 removed outlier: 3.824A pdb=" N LEU D 499 " --> pdb=" O PHE D 496 " (cutoff:3.500A) Processing helix chain 'D' and resid 582 through 588 removed outlier: 3.634A pdb=" N THR D 588 " --> pdb=" O GLY D 584 " (cutoff:3.500A) Processing helix chain 'D' and resid 654 through 662 Processing helix chain 'D' and resid 669 through 688 removed outlier: 7.789A pdb=" N ALA D 675 " --> pdb=" O LEU D 671 " (cutoff:3.500A) removed outlier: 9.175A pdb=" N ALA D 676 " --> pdb=" O ASN D 672 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLU D 677 " --> pdb=" O TYR D 673 " (cutoff:3.500A) Processing helix chain 'D' and resid 692 through 705 Processing helix chain 'D' and resid 767 through 781 Processing helix chain 'D' and resid 781 through 786 removed outlier: 4.542A pdb=" N GLY D 786 " --> pdb=" O ARG D 782 " (cutoff:3.500A) Processing helix chain 'D' and resid 835 through 856 Processing helix chain 'D' and resid 857 through 860 Processing helix chain 'D' and resid 880 through 883 removed outlier: 3.647A pdb=" N GLU D 883 " --> pdb=" O LYS D 880 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 880 through 883' Processing helix chain 'D' and resid 884 through 915 removed outlier: 3.593A pdb=" N GLU D 915 " --> pdb=" O ASN D 911 " (cutoff:3.500A) Processing helix chain 'D' and resid 929 through 934 Processing helix chain 'D' and resid 940 through 945 Processing helix chain 'D' and resid 948 through 954 removed outlier: 3.619A pdb=" N LEU D 952 " --> pdb=" O ASP D 948 " (cutoff:3.500A) Processing helix chain 'D' and resid 956 through 972 removed outlier: 4.067A pdb=" N LEU D 962 " --> pdb=" O LYS D 958 " (cutoff:3.500A) Processing helix chain 'D' and resid 979 through 990 removed outlier: 3.558A pdb=" N LEU D 988 " --> pdb=" O THR D 984 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN D 989 " --> pdb=" O ALA D 985 " (cutoff:3.500A) Processing helix chain 'D' and resid 1000 through 1017 Processing helix chain 'D' and resid 1020 through 1038 removed outlier: 3.502A pdb=" N ILE D1038 " --> pdb=" O LEU D1034 " (cutoff:3.500A) Processing helix chain 'D' and resid 1039 through 1042 Processing helix chain 'D' and resid 1043 through 1056 Processing helix chain 'D' and resid 1059 through 1075 removed outlier: 3.679A pdb=" N ASP D1075 " --> pdb=" O ALA D1071 " (cutoff:3.500A) Processing helix chain 'D' and resid 1078 through 1086 removed outlier: 3.544A pdb=" N GLN D1082 " --> pdb=" O LYS D1078 " (cutoff:3.500A) Processing helix chain 'D' and resid 1094 through 1121 Processing helix chain 'D' and resid 1135 through 1152 removed outlier: 3.990A pdb=" N VAL D1139 " --> pdb=" O ASN D1135 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N TYR D1152 " --> pdb=" O ALA D1148 " (cutoff:3.500A) Processing helix chain 'D' and resid 1154 through 1168 Processing helix chain 'D' and resid 1170 through 1176 Processing helix chain 'D' and resid 1181 through 1191 removed outlier: 4.268A pdb=" N GLY D1191 " --> pdb=" O MET D1187 " (cutoff:3.500A) Processing helix chain 'D' and resid 1193 through 1207 removed outlier: 3.660A pdb=" N ARG D1207 " --> pdb=" O TYR D1203 " (cutoff:3.500A) Processing helix chain 'D' and resid 1209 through 1223 Processing helix chain 'D' and resid 1228 through 1244 Processing helix chain 'D' and resid 1248 through 1250 No H-bonds generated for 'chain 'D' and resid 1248 through 1250' Processing helix chain 'D' and resid 1251 through 1282 Processing helix chain 'D' and resid 1286 through 1298 Processing helix chain 'D' and resid 1303 through 1310 Processing helix chain 'D' and resid 1317 through 1328 Processing helix chain 'D' and resid 1332 through 1351 removed outlier: 3.564A pdb=" N PHE D1351 " --> pdb=" O LEU D1347 " (cutoff:3.500A) Processing helix chain 'D' and resid 1356 through 1379 Processing helix chain 'D' and resid 1386 through 1402 Proline residue: D1392 - end of helix Processing helix chain 'D' and resid 1412 through 1420 removed outlier: 3.833A pdb=" N PHE D1416 " --> pdb=" O ILE D1412 " (cutoff:3.500A) Processing helix chain 'D' and resid 1422 through 1437 Processing helix chain 'D' and resid 1441 through 1459 Processing helix chain 'D' and resid 1459 through 1466 Processing helix chain 'D' and resid 1467 through 1473 Processing helix chain 'D' and resid 1478 through 1481 Processing helix chain 'D' and resid 1482 through 1492 Processing helix chain 'E' and resid 19 through 25 removed outlier: 3.773A pdb=" N ASN E 23 " --> pdb=" O ALA E 19 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N ASP E 24 " --> pdb=" O ASN E 20 " (cutoff:3.500A) Processing helix chain 'E' and resid 33 through 47 removed outlier: 5.054A pdb=" N GLN E 39 " --> pdb=" O LYS E 35 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ILE E 40 " --> pdb=" O GLN E 36 " (cutoff:3.500A) Processing helix chain 'E' and resid 70 through 78 Processing helix chain 'E' and resid 86 through 92 removed outlier: 3.732A pdb=" N ALA E 90 " --> pdb=" O ASP E 86 " (cutoff:3.500A) Processing helix chain 'E' and resid 96 through 119 removed outlier: 3.660A pdb=" N GLU E 100 " --> pdb=" O SER E 96 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N PHE E 101 " --> pdb=" O HIS E 97 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N PHE E 102 " --> pdb=" O ALA E 98 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N LEU E 110 " --> pdb=" O ARG E 106 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N VAL E 113 " --> pdb=" O ARG E 109 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL E 118 " --> pdb=" O TYR E 114 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ASN E 119 " --> pdb=" O SER E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 123 through 131 removed outlier: 3.647A pdb=" N TYR E 127 " --> pdb=" O ASP E 123 " (cutoff:3.500A) Processing helix chain 'E' and resid 133 through 151 Processing helix chain 'E' and resid 153 through 162 removed outlier: 3.799A pdb=" N SER E 158 " --> pdb=" O ILE E 154 " (cutoff:3.500A) Processing helix chain 'E' and resid 166 through 199 Processing helix chain 'E' and resid 206 through 219 removed outlier: 4.526A pdb=" N GLN E 217 " --> pdb=" O PHE E 213 " (cutoff:3.500A) Processing helix chain 'E' and resid 219 through 229 Processing helix chain 'E' and resid 254 through 273 removed outlier: 4.481A pdb=" N SER E 263 " --> pdb=" O SER E 259 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N LEU E 264 " --> pdb=" O ARG E 260 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N PHE E 265 " --> pdb=" O ILE E 261 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N THR E 266 " --> pdb=" O SER E 262 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEU E 273 " --> pdb=" O THR E 269 " (cutoff:3.500A) Processing helix chain 'E' and resid 286 through 290 Processing helix chain 'E' and resid 294 through 308 Processing helix chain 'E' and resid 318 through 336 removed outlier: 4.041A pdb=" N GLN E 336 " --> pdb=" O ARG E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 347 through 356 Processing helix chain 'E' and resid 357 through 369 removed outlier: 3.566A pdb=" N LYS E 361 " --> pdb=" O ASP E 357 " (cutoff:3.500A) Processing helix chain 'E' and resid 372 through 387 removed outlier: 4.524A pdb=" N THR E 376 " --> pdb=" O ASP E 372 " (cutoff:3.500A) Processing helix chain 'E' and resid 393 through 405 Processing helix chain 'E' and resid 408 through 414 Processing helix chain 'E' and resid 418 through 426 Processing helix chain 'E' and resid 439 through 444 Processing helix chain 'E' and resid 449 through 456 Processing helix chain 'E' and resid 560 through 580 Processing helix chain 'E' and resid 584 through 603 removed outlier: 3.705A pdb=" N HIS E 588 " --> pdb=" O ASP E 584 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP E 603 " --> pdb=" O THR E 599 " (cutoff:3.500A) Processing helix chain 'E' and resid 608 through 618 Processing helix chain 'E' and resid 633 through 648 removed outlier: 3.680A pdb=" N VAL E 637 " --> pdb=" O SER E 633 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ARG E 648 " --> pdb=" O ILE E 644 " (cutoff:3.500A) Processing helix chain 'E' and resid 650 through 665 removed outlier: 3.602A pdb=" N ILE E 654 " --> pdb=" O ASP E 650 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N MET E 663 " --> pdb=" O GLU E 659 " (cutoff:3.500A) Processing helix chain 'E' and resid 668 through 679 removed outlier: 4.135A pdb=" N VAL E 672 " --> pdb=" O TYR E 668 " (cutoff:3.500A) Processing helix chain 'E' and resid 707 through 723 removed outlier: 3.858A pdb=" N ARG E 720 " --> pdb=" O LYS E 716 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU E 721 " --> pdb=" O VAL E 717 " (cutoff:3.500A) removed outlier: 4.376A pdb=" N LEU E 723 " --> pdb=" O ILE E 719 " (cutoff:3.500A) Processing helix chain 'E' and resid 731 through 751 Processing helix chain 'E' and resid 761 through 770 removed outlier: 4.231A pdb=" N PHE E 765 " --> pdb=" O PHE E 761 " (cutoff:3.500A) Processing helix chain 'E' and resid 795 through 806 Processing helix chain 'E' and resid 814 through 826 removed outlier: 3.817A pdb=" N ASN E 818 " --> pdb=" O ASP E 814 " (cutoff:3.500A) Processing helix chain 'E' and resid 829 through 836 Processing helix chain 'E' and resid 842 through 863 removed outlier: 4.080A pdb=" N LYS E 846 " --> pdb=" O ASN E 842 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N LYS E 853 " --> pdb=" O ASN E 849 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N CYS E 855 " --> pdb=" O SER E 851 " (cutoff:3.500A) Processing helix chain 'E' and resid 872 through 880 Processing helix chain 'E' and resid 880 through 890 Processing helix chain 'E' and resid 897 through 910 removed outlier: 3.811A pdb=" N ALA E 910 " --> pdb=" O TYR E 906 " (cutoff:3.500A) Processing helix chain 'E' and resid 926 through 940 Processing helix chain 'E' and resid 945 through 962 Processing helix chain 'E' and resid 965 through 973 Processing helix chain 'E' and resid 993 through 1004 removed outlier: 4.487A pdb=" N VAL E 997 " --> pdb=" O SER E 993 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N LEU E1004 " --> pdb=" O LYS E1000 " (cutoff:3.500A) Processing helix chain 'E' and resid 1009 through 1026 removed outlier: 4.413A pdb=" N ASN E1025 " --> pdb=" O THR E1021 " (cutoff:3.500A) Processing helix chain 'E' and resid 1032 through 1035 removed outlier: 3.512A pdb=" N LYS E1035 " --> pdb=" O ILE E1032 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1032 through 1035' Processing helix chain 'E' and resid 1036 through 1049 removed outlier: 4.324A pdb=" N VAL E1040 " --> pdb=" O ASP E1036 " (cutoff:3.500A) Processing helix chain 'E' and resid 1050 through 1055 removed outlier: 3.568A pdb=" N PHE E1054 " --> pdb=" O LYS E1051 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N GLN E1055 " --> pdb=" O LYS E1052 " (cutoff:3.500A) Processing helix chain 'E' and resid 1062 through 1088 removed outlier: 4.060A pdb=" N ARG E1077 " --> pdb=" O LYS E1073 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN E1088 " --> pdb=" O LEU E1084 " (cutoff:3.500A) Processing helix chain 'E' and resid 1093 through 1100 removed outlier: 4.062A pdb=" N LEU E1097 " --> pdb=" O ASN E1093 " (cutoff:3.500A) Processing helix chain 'E' and resid 1105 through 1114 removed outlier: 3.781A pdb=" N HIS E1110 " --> pdb=" O PHE E1106 " (cutoff:3.500A) removed outlier: 6.237A pdb=" N HIS E1111 " --> pdb=" O GLU E1107 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N PHE E1112 " --> pdb=" O LEU E1108 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N PHE E1113 " --> pdb=" O VAL E1109 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLN E1114 " --> pdb=" O HIS E1110 " (cutoff:3.500A) Processing helix chain 'E' and resid 1119 through 1132 removed outlier: 3.594A pdb=" N HIS E1123 " --> pdb=" O ASN E1119 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ASN E1127 " --> pdb=" O HIS E1123 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LYS E1131 " --> pdb=" O ASN E1127 " (cutoff:3.500A) Processing helix chain 'E' and resid 1138 through 1142 Processing helix chain 'E' and resid 1148 through 1152 removed outlier: 3.682A pdb=" N ASN E1151 " --> pdb=" O SER E1148 " (cutoff:3.500A) Processing helix chain 'E' and resid 1159 through 1167 Processing helix chain 'E' and resid 1170 through 1175 removed outlier: 3.774A pdb=" N ASN E1174 " --> pdb=" O ASP E1170 " (cutoff:3.500A) Processing helix chain 'E' and resid 1183 through 1215 removed outlier: 4.425A pdb=" N LEU E1194 " --> pdb=" O ALA E1190 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N GLN E1195 " --> pdb=" O SER E1191 " (cutoff:3.500A) Processing helix chain 'E' and resid 1223 through 1239 removed outlier: 4.477A pdb=" N VAL E1227 " --> pdb=" O ASN E1223 " (cutoff:3.500A) Processing helix chain 'E' and resid 1248 through 1267 removed outlier: 3.594A pdb=" N LEU E1252 " --> pdb=" O THR E1248 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER E1264 " --> pdb=" O TYR E1260 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU E1267 " --> pdb=" O TYR E1263 " (cutoff:3.500A) Processing helix chain 'E' and resid 1273 through 1289 removed outlier: 3.709A pdb=" N ILE E1277 " --> pdb=" O LYS E1273 " (cutoff:3.500A) Processing helix chain 'E' and resid 1304 through 1307 removed outlier: 4.137A pdb=" N PHE E1307 " --> pdb=" O LYS E1304 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 1304 through 1307' Processing helix chain 'E' and resid 1308 through 1320 removed outlier: 3.871A pdb=" N GLU E1320 " --> pdb=" O LEU E1316 " (cutoff:3.500A) Processing helix chain 'E' and resid 1328 through 1358 removed outlier: 4.268A pdb=" N LYS E1346 " --> pdb=" O LEU E1342 " (cutoff:3.500A) Processing helix chain 'E' and resid 1382 through 1387 Processing helix chain 'E' and resid 1387 through 1398 Processing helix chain 'E' and resid 1401 through 1416 Processing helix chain 'E' and resid 1418 through 1431 removed outlier: 3.814A pdb=" N LEU E1430 " --> pdb=" O SER E1426 " (cutoff:3.500A) Processing helix chain 'E' and resid 1439 through 1452 removed outlier: 4.182A pdb=" N THR E1443 " --> pdb=" O LEU E1439 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N LEU E1444 " --> pdb=" O GLY E1440 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N THR E1445 " --> pdb=" O GLN E1441 " (cutoff:3.500A) Processing helix chain 'E' and resid 1454 through 1461 Processing helix chain 'E' and resid 1465 through 1471 Processing helix chain 'E' and resid 1472 through 1480 Processing helix chain 'E' and resid 1489 through 1509 Processing helix chain 'E' and resid 1514 through 1538 removed outlier: 4.414A pdb=" N LYS E1527 " --> pdb=" O SER E1523 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N GLN E1528 " --> pdb=" O TYR E1524 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP E1538 " --> pdb=" O TYR E1534 " (cutoff:3.500A) Processing helix chain 'E' and resid 1544 through 1558 removed outlier: 4.028A pdb=" N ILE E1548 " --> pdb=" O SER E1544 " (cutoff:3.500A) Processing helix chain 'E' and resid 1559 through 1564 removed outlier: 3.990A pdb=" N LEU E1564 " --> pdb=" O MET E1560 " (cutoff:3.500A) Processing helix chain 'E' and resid 1591 through 1607 removed outlier: 3.908A pdb=" N LYS E1595 " --> pdb=" O SER E1591 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR E1607 " --> pdb=" O SER E1603 " (cutoff:3.500A) Processing helix chain 'E' and resid 1608 through 1616 removed outlier: 3.553A pdb=" N ILE E1616 " --> pdb=" O LEU E1612 " (cutoff:3.500A) Processing helix chain 'E' and resid 1620 through 1629 Processing helix chain 'E' and resid 1632 through 1655 Processing helix chain 'F' and resid 5 through 14 Processing helix chain 'F' and resid 21 through 28 removed outlier: 3.580A pdb=" N LYS F 26 " --> pdb=" O PHE F 22 " (cutoff:3.500A) Processing helix chain 'F' and resid 28 through 34 Processing helix chain 'F' and resid 45 through 51 Processing helix chain 'F' and resid 67 through 81 removed outlier: 3.858A pdb=" N ILE F 71 " --> pdb=" O ASN F 67 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU F 80 " --> pdb=" O SER F 76 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 94 Processing helix chain 'F' and resid 101 through 122 removed outlier: 4.148A pdb=" N ASN F 122 " --> pdb=" O SER F 118 " (cutoff:3.500A) Processing helix chain 'F' and resid 128 through 135 Processing helix chain 'F' and resid 139 through 169 removed outlier: 3.660A pdb=" N ASN F 143 " --> pdb=" O ALA F 139 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU F 168 " --> pdb=" O LYS F 164 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU F 169 " --> pdb=" O ALA F 165 " (cutoff:3.500A) Processing helix chain 'F' and resid 175 through 200 removed outlier: 3.963A pdb=" N ILE F 179 " --> pdb=" O PHE F 175 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N PHE F 185 " --> pdb=" O PHE F 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 209 through 220 removed outlier: 3.827A pdb=" N ILE F 213 " --> pdb=" O ASN F 209 " (cutoff:3.500A) Processing helix chain 'F' and resid 227 through 232 removed outlier: 4.160A pdb=" N ILE F 231 " --> pdb=" O ASP F 227 " (cutoff:3.500A) Processing helix chain 'F' and resid 233 through 241 removed outlier: 4.039A pdb=" N PHE F 237 " --> pdb=" O TYR F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 248 through 259 removed outlier: 3.587A pdb=" N VAL F 252 " --> pdb=" O PRO F 248 " (cutoff:3.500A) Processing helix chain 'F' and resid 270 through 287 removed outlier: 3.544A pdb=" N LYS F 274 " --> pdb=" O THR F 270 " (cutoff:3.500A) Processing helix chain 'F' and resid 298 through 306 removed outlier: 4.442A pdb=" N PHE F 302 " --> pdb=" O ASP F 298 " (cutoff:3.500A) Processing helix chain 'F' and resid 307 through 317 Processing helix chain 'F' and resid 318 through 327 Processing helix chain 'F' and resid 424 through 443 removed outlier: 3.991A pdb=" N GLN F 428 " --> pdb=" O SER F 424 " (cutoff:3.500A) Processing helix chain 'F' and resid 448 through 459 removed outlier: 4.801A pdb=" N GLU F 457 " --> pdb=" O ILE F 453 " (cutoff:3.500A) Processing helix chain 'F' and resid 477 through 489 Processing helix chain 'F' and resid 493 through 499 Processing helix chain 'F' and resid 500 through 502 No H-bonds generated for 'chain 'F' and resid 500 through 502' Processing helix chain 'F' and resid 505 through 514 Processing helix chain 'F' and resid 519 through 534 Processing helix chain 'F' and resid 536 through 549 removed outlier: 4.160A pdb=" N GLY F 548 " --> pdb=" O TYR F 544 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N GLU F 549 " --> pdb=" O HIS F 545 " (cutoff:3.500A) Processing helix chain 'F' and resid 562 through 570 Processing helix chain 'F' and resid 578 through 582 removed outlier: 4.081A pdb=" N GLN F 581 " --> pdb=" O LYS F 578 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N PHE F 582 " --> pdb=" O ARG F 579 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 578 through 582' Processing helix chain 'F' and resid 602 through 621 Processing helix chain 'F' and resid 625 through 633 removed outlier: 4.579A pdb=" N LEU F 631 " --> pdb=" O LYS F 628 " (cutoff:3.500A) Processing helix chain 'F' and resid 634 through 643 Processing helix chain 'F' and resid 651 through 657 Processing helix chain 'F' and resid 665 through 679 removed outlier: 3.557A pdb=" N THR F 669 " --> pdb=" O GLU F 665 " (cutoff:3.500A) Processing helix chain 'F' and resid 687 through 696 Processing helix chain 'F' and resid 703 through 718 removed outlier: 3.864A pdb=" N LEU F 707 " --> pdb=" O TYR F 703 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ASN F 715 " --> pdb=" O GLN F 711 " (cutoff:3.500A) Processing helix chain 'F' and resid 750 through 758 removed outlier: 4.183A pdb=" N ASP F 754 " --> pdb=" O TRP F 750 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR F 755 " --> pdb=" O PRO F 751 " (cutoff:3.500A) Processing helix chain 'F' and resid 771 through 776 Processing helix chain 'F' and resid 785 through 790 removed outlier: 3.706A pdb=" N LEU F 788 " --> pdb=" O TYR F 785 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N CYS F 789 " --> pdb=" O THR F 786 " (cutoff:3.500A) Processing helix chain 'F' and resid 835 through 841 Processing helix chain 'F' and resid 849 through 853 removed outlier: 3.927A pdb=" N ILE F 853 " --> pdb=" O GLN F 850 " (cutoff:3.500A) Processing helix chain 'F' and resid 860 through 872 removed outlier: 3.847A pdb=" N LEU F 864 " --> pdb=" O ASN F 860 " (cutoff:3.500A) Processing helix chain 'F' and resid 873 through 875 No H-bonds generated for 'chain 'F' and resid 873 through 875' Processing helix chain 'F' and resid 893 through 897 Processing helix chain 'F' and resid 911 through 915 Processing helix chain 'F' and resid 926 through 930 Processing helix chain 'F' and resid 936 through 950 removed outlier: 4.500A pdb=" N ASN F 940 " --> pdb=" O ILE F 936 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N SER F 941 " --> pdb=" O LEU F 937 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU F 945 " --> pdb=" O SER F 941 " (cutoff:3.500A) Processing helix chain 'F' and resid 965 through 969 Processing helix chain 'F' and resid 974 through 987 Processing helix chain 'F' and resid 998 through 1011 removed outlier: 3.667A pdb=" N LEU F1002 " --> pdb=" O LEU F 998 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N SER F1011 " --> pdb=" O THR F1007 " (cutoff:3.500A) Processing helix chain 'F' and resid 1020 through 1025 Processing helix chain 'F' and resid 1048 through 1053 Processing helix chain 'F' and resid 1069 through 1088 removed outlier: 4.005A pdb=" N MET F1073 " --> pdb=" O ASP F1069 " (cutoff:3.500A) Processing helix chain 'F' and resid 1093 through 1103 Processing helix chain 'F' and resid 1105 through 1111 Processing helix chain 'F' and resid 1137 through 1141 removed outlier: 3.504A pdb=" N SER F1141 " --> pdb=" O PHE F1138 " (cutoff:3.500A) Processing helix chain 'F' and resid 1143 through 1169 Processing helix chain 'F' and resid 1212 through 1217 removed outlier: 3.708A pdb=" N ILE F1215 " --> pdb=" O THR F1212 " (cutoff:3.500A) Processing helix chain 'F' and resid 1238 through 1255 removed outlier: 4.036A pdb=" N MET F1242 " --> pdb=" O ASP F1238 " (cutoff:3.500A) Processing helix chain 'F' and resid 1270 through 1303 removed outlier: 4.673A pdb=" N ASP F1276 " --> pdb=" O LEU F1272 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE F1290 " --> pdb=" O PHE F1286 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU F1303 " --> pdb=" O ASN F1299 " (cutoff:3.500A) Processing helix chain 'F' and resid 1309 through 1314 Processing helix chain 'F' and resid 1347 through 1364 Processing helix chain 'F' and resid 1380 through 1386 removed outlier: 3.635A pdb=" N PHE F1385 " --> pdb=" O LEU F1381 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS F1386 " --> pdb=" O TYR F1382 " (cutoff:3.500A) Processing helix chain 'F' and resid 1387 through 1389 No H-bonds generated for 'chain 'F' and resid 1387 through 1389' Processing helix chain 'F' and resid 1400 through 1414 Processing helix chain 'F' and resid 1421 through 1431 removed outlier: 3.808A pdb=" N LYS F1425 " --> pdb=" O VAL F1421 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N ASP F1429 " --> pdb=" O LYS F1425 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG F1431 " --> pdb=" O LEU F1427 " (cutoff:3.500A) Processing helix chain 'F' and resid 1434 through 1443 Processing helix chain 'F' and resid 1452 through 1471 Processing helix chain 'F' and resid 1474 through 1480 Processing helix chain 'F' and resid 1484 through 1494 removed outlier: 3.637A pdb=" N ILE F1488 " --> pdb=" O ARG F1484 " (cutoff:3.500A) Processing helix chain 'F' and resid 1509 through 1527 Processing helix chain 'F' and resid 1533 through 1540 Processing helix chain 'F' and resid 1543 through 1550 removed outlier: 3.516A pdb=" N ILE F1547 " --> pdb=" O LEU F1543 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N LEU F1550 " --> pdb=" O ILE F1546 " (cutoff:3.500A) Processing helix chain 'F' and resid 1551 through 1554 Processing helix chain 'F' and resid 1594 through 1611 Proline residue: F1603 - end of helix removed outlier: 3.605A pdb=" N VAL F1611 " --> pdb=" O LEU F1607 " (cutoff:3.500A) Processing helix chain 'F' and resid 1620 through 1633 removed outlier: 3.870A pdb=" N TYR F1633 " --> pdb=" O LEU F1629 " (cutoff:3.500A) Processing helix chain 'F' and resid 1634 through 1636 No H-bonds generated for 'chain 'F' and resid 1634 through 1636' Processing helix chain 'F' and resid 1637 through 1644 Processing helix chain 'F' and resid 1656 through 1675 Processing helix chain 'G' and resid 272 through 359 Proline residue: G 309 - end of helix removed outlier: 5.123A pdb=" N SER G 338 " --> pdb=" O SER G 334 " (cutoff:3.500A) removed outlier: 4.838A pdb=" N LEU G 339 " --> pdb=" O SER G 335 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N ILE G 340 " --> pdb=" O PHE G 336 " (cutoff:3.500A) Processing helix chain 'G' and resid 365 through 408 Processing helix chain 'G' and resid 437 through 470 Processing helix chain 'H' and resid 288 through 299 Processing helix chain 'H' and resid 331 through 340 Processing helix chain 'H' and resid 354 through 423 Processing helix chain 'H' and resid 430 through 448 removed outlier: 4.051A pdb=" N LYS H 435 " --> pdb=" O ILE H 431 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N MET H 436 " --> pdb=" O ALA H 432 " (cutoff:3.500A) Processing helix chain 'H' and resid 449 through 476 Processing helix chain 'H' and resid 510 through 536 Processing helix chain 'I' and resid 638 through 726 Processing helix chain 'I' and resid 741 through 776 removed outlier: 3.662A pdb=" N TYR I 745 " --> pdb=" O ARG I 741 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N ASP I 752 " --> pdb=" O ALA I 748 " (cutoff:3.500A) Processing helix chain 'I' and resid 793 through 820 removed outlier: 4.139A pdb=" N HIS I 800 " --> pdb=" O ILE I 796 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N PHE I 801 " --> pdb=" O LEU I 797 " (cutoff:3.500A) Processing helix chain 'J' and resid 272 through 335 Proline residue: J 309 - end of helix Processing helix chain 'J' and resid 339 through 359 Processing helix chain 'J' and resid 366 through 379 removed outlier: 3.666A pdb=" N ASP J 370 " --> pdb=" O SER J 366 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N LYS J 375 " --> pdb=" O LYS J 371 " (cutoff:3.500A) Processing helix chain 'J' and resid 380 through 404 removed outlier: 3.507A pdb=" N LEU J 384 " --> pdb=" O TYR J 380 " (cutoff:3.500A) Processing helix chain 'J' and resid 439 through 468 removed outlier: 3.746A pdb=" N VAL J 443 " --> pdb=" O ILE J 439 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N LYS J 465 " --> pdb=" O HIS J 461 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N THR J 466 " --> pdb=" O GLN J 462 " (cutoff:3.500A) Processing helix chain 'K' and resid 288 through 298 Processing helix chain 'K' and resid 331 through 339 Processing helix chain 'K' and resid 354 through 393 Processing helix chain 'K' and resid 397 through 422 removed outlier: 3.768A pdb=" N SER K 403 " --> pdb=" O LEU K 399 " (cutoff:3.500A) removed outlier: 4.342A pdb=" N ASN K 405 " --> pdb=" O ALA K 401 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL K 406 " --> pdb=" O GLN K 402 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU K 407 " --> pdb=" O SER K 403 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR K 421 " --> pdb=" O THR K 417 " (cutoff:3.500A) Processing helix chain 'K' and resid 432 through 446 removed outlier: 4.345A pdb=" N GLN K 439 " --> pdb=" O LYS K 435 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N PHE K 440 " --> pdb=" O MET K 436 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N GLN K 441 " --> pdb=" O TRP K 437 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N ARG K 446 " --> pdb=" O THR K 442 " (cutoff:3.500A) Processing helix chain 'K' and resid 458 through 465 removed outlier: 4.209A pdb=" N ARG K 462 " --> pdb=" O GLU K 458 " (cutoff:3.500A) Processing helix chain 'K' and resid 465 through 475 Processing helix chain 'K' and resid 504 through 539 Processing helix chain 'L' and resid 638 through 726 removed outlier: 3.772A pdb=" N ASP L 705 " --> pdb=" O GLU L 701 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU L 706 " --> pdb=" O ARG L 702 " (cutoff:3.500A) Processing helix chain 'L' and resid 742 through 778 removed outlier: 4.232A pdb=" N LYS L 746 " --> pdb=" O GLN L 742 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N SER L 759 " --> pdb=" O LEU L 755 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N SER L 760 " --> pdb=" O ASN L 756 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N VAL L 767 " --> pdb=" O SER L 763 " (cutoff:3.500A) Processing helix chain 'L' and resid 793 through 822 Processing helix chain 'M' and resid 14 through 29 Processing helix chain 'M' and resid 44 through 56 Processing helix chain 'M' and resid 80 through 92 Processing helix chain 'M' and resid 113 through 140 removed outlier: 3.977A pdb=" N ASP M 135 " --> pdb=" O GLY M 131 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N PHE M 136 " --> pdb=" O ALA M 132 " (cutoff:3.500A) Processing helix chain 'M' and resid 191 through 195 Processing helix chain 'M' and resid 201 through 204 Processing helix chain 'M' and resid 205 through 228 Processing helix chain 'M' and resid 233 through 243 Processing helix chain 'M' and resid 248 through 263 Processing helix chain 'M' and resid 269 through 294 Processing helix chain 'M' and resid 300 through 313 Processing helix chain 'M' and resid 333 through 343 Processing helix chain 'M' and resid 345 through 356 Processing helix chain 'M' and resid 361 through 363 No H-bonds generated for 'chain 'M' and resid 361 through 363' Processing helix chain 'M' and resid 364 through 377 removed outlier: 3.707A pdb=" N LEU M 368 " --> pdb=" O GLU M 364 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N THR M 369 " --> pdb=" O GLN M 365 " (cutoff:3.500A) Processing helix chain 'M' and resid 383 through 398 removed outlier: 3.570A pdb=" N LYS M 389 " --> pdb=" O GLU M 385 " (cutoff:3.500A) Processing helix chain 'M' and resid 405 through 417 Processing helix chain 'M' and resid 431 through 442 Processing helix chain 'M' and resid 452 through 456 Processing helix chain 'M' and resid 458 through 470 Processing helix chain 'M' and resid 477 through 485 Processing helix chain 'M' and resid 487 through 497 Processing helix chain 'M' and resid 499 through 513 Processing helix chain 'M' and resid 533 through 543 Processing helix chain 'M' and resid 549 through 559 removed outlier: 3.810A pdb=" N LEU M 559 " --> pdb=" O GLU M 555 " (cutoff:3.500A) Processing helix chain 'M' and resid 560 through 564 Processing helix chain 'M' and resid 565 through 584 Processing helix chain 'M' and resid 585 through 590 Processing helix chain 'M' and resid 602 through 607 Processing helix chain 'M' and resid 608 through 612 Processing helix chain 'M' and resid 615 through 635 removed outlier: 4.152A pdb=" N GLU M 625 " --> pdb=" O HIS M 621 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N GLN M 626 " --> pdb=" O THR M 622 " (cutoff:3.500A) Processing helix chain 'M' and resid 636 through 647 Processing helix chain 'M' and resid 649 through 668 Processing helix chain 'M' and resid 684 through 697 Processing helix chain 'M' and resid 699 through 705 removed outlier: 3.730A pdb=" N GLN M 705 " --> pdb=" O GLY M 701 " (cutoff:3.500A) Processing helix chain 'M' and resid 707 through 729 Processing helix chain 'M' and resid 731 through 742 Processing helix chain 'M' and resid 749 through 763 removed outlier: 3.978A pdb=" N ALA M 753 " --> pdb=" O ASP M 749 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N ARG M 754 " --> pdb=" O GLU M 750 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N SER M 761 " --> pdb=" O ALA M 757 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ASN M 762 " --> pdb=" O GLN M 758 " (cutoff:3.500A) Processing helix chain 'M' and resid 764 through 769 Processing helix chain 'M' and resid 770 through 792 Processing helix chain 'M' and resid 796 through 820 removed outlier: 3.722A pdb=" N GLY M 800 " --> pdb=" O SER M 796 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN M 801 " --> pdb=" O SER M 797 " (cutoff:3.500A) Processing helix chain 'M' and resid 821 through 824 Processing helix chain 'M' and resid 825 through 838 Processing helix chain 'N' and resid 13 through 31 removed outlier: 3.707A pdb=" N LEU N 25 " --> pdb=" O LYS N 21 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N SER N 28 " --> pdb=" O GLU N 24 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 60 Processing helix chain 'N' and resid 79 through 92 removed outlier: 3.608A pdb=" N THR N 92 " --> pdb=" O LYS N 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 113 through 142 removed outlier: 4.157A pdb=" N ASP N 135 " --> pdb=" O GLY N 131 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N PHE N 136 " --> pdb=" O ALA N 132 " (cutoff:3.500A) Processing helix chain 'N' and resid 143 through 150 Processing helix chain 'N' and resid 205 through 228 removed outlier: 3.662A pdb=" N ARG N 209 " --> pdb=" O ASN N 205 " (cutoff:3.500A) Processing helix chain 'N' and resid 233 through 243 removed outlier: 4.021A pdb=" N GLU N 237 " --> pdb=" O ASP N 233 " (cutoff:3.500A) Processing helix chain 'N' and resid 250 through 262 removed outlier: 3.716A pdb=" N GLU N 255 " --> pdb=" O ALA N 251 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N SER N 256 " --> pdb=" O GLN N 252 " (cutoff:3.500A) Processing helix chain 'N' and resid 269 through 293 removed outlier: 3.567A pdb=" N VAL N 273 " --> pdb=" O ASN N 269 " (cutoff:3.500A) Processing helix chain 'N' and resid 300 through 313 Processing helix chain 'N' and resid 327 through 331 removed outlier: 3.925A pdb=" N GLY N 330 " --> pdb=" O VAL N 327 " (cutoff:3.500A) Processing helix chain 'N' and resid 332 through 343 Processing helix chain 'N' and resid 345 through 355 removed outlier: 3.846A pdb=" N ALA N 349 " --> pdb=" O LEU N 345 " (cutoff:3.500A) Processing helix chain 'N' and resid 361 through 363 No H-bonds generated for 'chain 'N' and resid 361 through 363' Processing helix chain 'N' and resid 364 through 372 removed outlier: 3.542A pdb=" N LEU N 368 " --> pdb=" O GLU N 364 " (cutoff:3.500A) Processing helix chain 'N' and resid 373 through 376 Processing helix chain 'N' and resid 383 through 397 removed outlier: 4.220A pdb=" N LYS N 389 " --> pdb=" O GLU N 385 " (cutoff:3.500A) Processing helix chain 'N' and resid 398 through 401 Processing helix chain 'N' and resid 405 through 416 Processing helix chain 'N' and resid 431 through 442 removed outlier: 3.525A pdb=" N TRP N 435 " --> pdb=" O SER N 431 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU N 442 " --> pdb=" O MET N 438 " (cutoff:3.500A) Processing helix chain 'N' and resid 452 through 456 Processing helix chain 'N' and resid 458 through 470 Processing helix chain 'N' and resid 477 through 486 Processing helix chain 'N' and resid 487 through 496 removed outlier: 3.557A pdb=" N ALA N 491 " --> pdb=" O LEU N 487 " (cutoff:3.500A) Processing helix chain 'N' and resid 499 through 513 removed outlier: 3.701A pdb=" N LEU N 513 " --> pdb=" O GLY N 509 " (cutoff:3.500A) Processing helix chain 'N' and resid 533 through 543 Processing helix chain 'N' and resid 550 through 558 removed outlier: 3.766A pdb=" N VAL N 558 " --> pdb=" O VAL N 554 " (cutoff:3.500A) Processing helix chain 'N' and resid 559 through 564 Processing helix chain 'N' and resid 565 through 584 removed outlier: 3.957A pdb=" N LYS N 584 " --> pdb=" O VAL N 580 " (cutoff:3.500A) Processing helix chain 'N' and resid 615 through 623 Processing helix chain 'N' and resid 623 through 635 Processing helix chain 'N' and resid 636 through 647 removed outlier: 3.697A pdb=" N SER N 640 " --> pdb=" O ARG N 636 " (cutoff:3.500A) Processing helix chain 'N' and resid 649 through 667 Processing helix chain 'N' and resid 684 through 697 removed outlier: 3.836A pdb=" N PHE N 697 " --> pdb=" O ALA N 693 " (cutoff:3.500A) Processing helix chain 'N' and resid 699 through 704 removed outlier: 3.548A pdb=" N SER N 703 " --> pdb=" O ASN N 699 " (cutoff:3.500A) Processing helix chain 'N' and resid 707 through 729 removed outlier: 3.821A pdb=" N LYS N 711 " --> pdb=" O HIS N 707 " (cutoff:3.500A) Processing helix chain 'N' and resid 732 through 740 Processing helix chain 'N' and resid 752 through 762 Processing helix chain 'N' and resid 765 through 792 removed outlier: 3.526A pdb=" N LYS N 769 " --> pdb=" O ASP N 765 " (cutoff:3.500A) Proline residue: N 772 - end of helix removed outlier: 5.797A pdb=" N CYS N 781 " --> pdb=" O ILE N 777 " (cutoff:3.500A) Processing helix chain 'N' and resid 798 through 819 removed outlier: 3.560A pdb=" N LYS N 807 " --> pdb=" O ILE N 803 " (cutoff:3.500A) Processing helix chain 'N' and resid 827 through 838 Processing helix chain 'O' and resid 68 through 72 removed outlier: 3.838A pdb=" N SER O 71 " --> pdb=" O THR O 68 " (cutoff:3.500A) Processing helix chain 'O' and resid 89 through 107 Processing helix chain 'O' and resid 113 through 118 removed outlier: 4.260A pdb=" N TYR O 117 " --> pdb=" O ASN O 113 " (cutoff:3.500A) Processing helix chain 'O' and resid 132 through 136 Processing helix chain 'O' and resid 147 through 155 removed outlier: 3.567A pdb=" N GLN O 153 " --> pdb=" O GLU O 149 " (cutoff:3.500A) Processing helix chain 'O' and resid 323 through 327 removed outlier: 4.076A pdb=" N LEU O 326 " --> pdb=" O GLY O 323 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ILE O 327 " --> pdb=" O GLY O 324 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 323 through 327' Processing helix chain 'O' and resid 380 through 391 Processing helix chain 'O' and resid 396 through 400 Processing helix chain 'O' and resid 456 through 462 removed outlier: 3.759A pdb=" N SER O 459 " --> pdb=" O THR O 456 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N SER O 461 " --> pdb=" O ILE O 458 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N LEU O 462 " --> pdb=" O SER O 459 " (cutoff:3.500A) Processing helix chain 'O' and resid 482 through 487 Processing helix chain 'O' and resid 514 through 518 removed outlier: 3.556A pdb=" N SER O 517 " --> pdb=" O ARG O 514 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N GLY O 518 " --> pdb=" O ALA O 515 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 514 through 518' Processing helix chain 'O' and resid 544 through 552 Processing helix chain 'O' and resid 588 through 593 Processing helix chain 'O' and resid 616 through 624 Processing helix chain 'O' and resid 628 through 636 Processing helix chain 'O' and resid 636 through 650 Processing helix chain 'O' and resid 654 through 668 Processing helix chain 'O' and resid 706 through 720 Processing helix chain 'O' and resid 748 through 774 Proline residue: O 771 - end of helix Processing helix chain 'O' and resid 786 through 816 Processing helix chain 'O' and resid 818 through 831 Processing helix chain 'O' and resid 837 through 847 Processing helix chain 'O' and resid 848 through 854 Processing helix chain 'O' and resid 856 through 877 Processing helix chain 'O' and resid 880 through 892 removed outlier: 3.798A pdb=" N ILE O 884 " --> pdb=" O SER O 880 " (cutoff:3.500A) Processing helix chain 'O' and resid 897 through 917 removed outlier: 3.513A pdb=" N ILE O 901 " --> pdb=" O HIS O 897 " (cutoff:3.500A) Processing helix chain 'O' and resid 920 through 938 Processing helix chain 'O' and resid 943 through 957 Processing helix chain 'O' and resid 959 through 975 Processing helix chain 'O' and resid 978 through 986 Processing helix chain 'O' and resid 994 through 1023 Processing helix chain 'O' and resid 1034 through 1049 Processing helix chain 'O' and resid 1052 through 1066 Processing helix chain 'O' and resid 1068 through 1073 Processing helix chain 'O' and resid 1079 through 1089 removed outlier: 4.139A pdb=" N GLU O1089 " --> pdb=" O LYS O1085 " (cutoff:3.500A) Processing helix chain 'O' and resid 1091 through 1105 Processing helix chain 'O' and resid 1107 through 1121 Processing helix chain 'O' and resid 1126 through 1142 Processing helix chain 'O' and resid 1146 through 1148 No H-bonds generated for 'chain 'O' and resid 1146 through 1148' Processing helix chain 'O' and resid 1149 through 1179 removed outlier: 3.533A pdb=" N ASN O1179 " --> pdb=" O ASN O1175 " (cutoff:3.500A) Processing helix chain 'O' and resid 1184 through 1196 Processing helix chain 'O' and resid 1201 through 1209 removed outlier: 3.571A pdb=" N CYS O1209 " --> pdb=" O LEU O1205 " (cutoff:3.500A) Processing helix chain 'O' and resid 1215 through 1226 Processing helix chain 'O' and resid 1230 through 1248 Processing helix chain 'O' and resid 1256 through 1277 removed outlier: 3.951A pdb=" N SER O1260 " --> pdb=" O VAL O1256 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N PHE O1261 " --> pdb=" O GLY O1257 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N THR O1275 " --> pdb=" O ARG O1271 " (cutoff:3.500A) Processing helix chain 'O' and resid 1284 through 1296 Processing helix chain 'O' and resid 1305 through 1314 removed outlier: 3.971A pdb=" N MET O1310 " --> pdb=" O SER O1306 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N PHE O1311 " --> pdb=" O VAL O1307 " (cutoff:3.500A) Processing helix chain 'O' and resid 1317 through 1332 Processing helix chain 'O' and resid 1335 through 1354 Processing helix chain 'O' and resid 1354 through 1361 Processing helix chain 'O' and resid 1362 through 1368 removed outlier: 3.690A pdb=" N ILE O1366 " --> pdb=" O ALA O1362 " (cutoff:3.500A) Processing helix chain 'O' and resid 1373 through 1377 removed outlier: 3.816A pdb=" N ASP O1377 " --> pdb=" O PRO O1374 " (cutoff:3.500A) Processing helix chain 'O' and resid 1379 through 1388 removed outlier: 3.677A pdb=" N HIS O1388 " --> pdb=" O LYS O1384 " (cutoff:3.500A) Processing helix chain 'P' and resid 99 through 117 Processing helix chain 'P' and resid 142 through 146 Processing helix chain 'P' and resid 157 through 164 Processing helix chain 'P' and resid 300 through 304 removed outlier: 3.882A pdb=" N TRP P 304 " --> pdb=" O SER P 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 330 through 332 No H-bonds generated for 'chain 'P' and resid 330 through 332' Processing helix chain 'P' and resid 333 through 339 Processing helix chain 'P' and resid 394 through 403 removed outlier: 4.035A pdb=" N GLY P 403 " --> pdb=" O SER P 399 " (cutoff:3.500A) Processing helix chain 'P' and resid 472 through 482 removed outlier: 4.390A pdb=" N VAL P 476 " --> pdb=" O THR P 473 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N GLN P 479 " --> pdb=" O VAL P 476 " (cutoff:3.500A) Processing helix chain 'P' and resid 495 through 499 removed outlier: 3.824A pdb=" N LEU P 499 " --> pdb=" O PHE P 496 " (cutoff:3.500A) Processing helix chain 'P' and resid 582 through 588 removed outlier: 3.635A pdb=" N THR P 588 " --> pdb=" O GLY P 584 " (cutoff:3.500A) Processing helix chain 'P' and resid 654 through 662 Processing helix chain 'P' and resid 669 through 688 removed outlier: 7.789A pdb=" N ALA P 675 " --> pdb=" O LEU P 671 " (cutoff:3.500A) removed outlier: 9.174A pdb=" N ALA P 676 " --> pdb=" O ASN P 672 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N GLU P 677 " --> pdb=" O TYR P 673 " (cutoff:3.500A) Processing helix chain 'P' and resid 692 through 705 Processing helix chain 'P' and resid 767 through 781 Processing helix chain 'P' and resid 781 through 786 removed outlier: 4.542A pdb=" N GLY P 786 " --> pdb=" O ARG P 782 " (cutoff:3.500A) Processing helix chain 'P' and resid 835 through 856 Processing helix chain 'P' and resid 857 through 860 Processing helix chain 'P' and resid 880 through 883 removed outlier: 3.647A pdb=" N GLU P 883 " --> pdb=" O LYS P 880 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 880 through 883' Processing helix chain 'P' and resid 884 through 915 removed outlier: 3.593A pdb=" N GLU P 915 " --> pdb=" O ASN P 911 " (cutoff:3.500A) Processing helix chain 'P' and resid 929 through 934 Processing helix chain 'P' and resid 940 through 945 Processing helix chain 'P' and resid 948 through 954 removed outlier: 3.618A pdb=" N LEU P 952 " --> pdb=" O ASP P 948 " (cutoff:3.500A) Processing helix chain 'P' and resid 956 through 972 removed outlier: 4.067A pdb=" N LEU P 962 " --> pdb=" O LYS P 958 " (cutoff:3.500A) Processing helix chain 'P' and resid 979 through 990 removed outlier: 3.559A pdb=" N LEU P 988 " --> pdb=" O THR P 984 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN P 989 " --> pdb=" O ALA P 985 " (cutoff:3.500A) Processing helix chain 'P' and resid 1000 through 1017 Processing helix chain 'P' and resid 1020 through 1038 removed outlier: 3.504A pdb=" N ILE P1038 " --> pdb=" O LEU P1034 " (cutoff:3.500A) Processing helix chain 'P' and resid 1039 through 1042 Processing helix chain 'P' and resid 1043 through 1056 Processing helix chain 'P' and resid 1059 through 1075 removed outlier: 3.677A pdb=" N ASP P1075 " --> pdb=" O ALA P1071 " (cutoff:3.500A) Processing helix chain 'P' and resid 1078 through 1086 removed outlier: 3.542A pdb=" N GLN P1082 " --> pdb=" O LYS P1078 " (cutoff:3.500A) Processing helix chain 'P' and resid 1094 through 1121 Processing helix chain 'P' and resid 1135 through 1152 removed outlier: 3.990A pdb=" N VAL P1139 " --> pdb=" O ASN P1135 " (cutoff:3.500A) Processing helix chain 'P' and resid 1154 through 1168 Processing helix chain 'P' and resid 1170 through 1176 Processing helix chain 'P' and resid 1181 through 1191 removed outlier: 4.269A pdb=" N GLY P1191 " --> pdb=" O MET P1187 " (cutoff:3.500A) Processing helix chain 'P' and resid 1193 through 1207 removed outlier: 3.661A pdb=" N ARG P1207 " --> pdb=" O TYR P1203 " (cutoff:3.500A) Processing helix chain 'P' and resid 1209 through 1223 Processing helix chain 'P' and resid 1228 through 1244 Processing helix chain 'P' and resid 1248 through 1250 No H-bonds generated for 'chain 'P' and resid 1248 through 1250' Processing helix chain 'P' and resid 1251 through 1282 Processing helix chain 'P' and resid 1286 through 1298 Processing helix chain 'P' and resid 1303 through 1310 Processing helix chain 'P' and resid 1317 through 1328 Processing helix chain 'P' and resid 1332 through 1351 removed outlier: 3.565A pdb=" N PHE P1351 " --> pdb=" O LEU P1347 " (cutoff:3.500A) Processing helix chain 'P' and resid 1356 through 1379 Processing helix chain 'P' and resid 1386 through 1402 Proline residue: P1392 - end of helix Processing helix chain 'P' and resid 1412 through 1420 removed outlier: 3.834A pdb=" N PHE P1416 " --> pdb=" O ILE P1412 " (cutoff:3.500A) Processing helix chain 'P' and resid 1422 through 1437 Processing helix chain 'P' and resid 1441 through 1459 Processing helix chain 'P' and resid 1459 through 1466 Processing helix chain 'P' and resid 1467 through 1473 Processing helix chain 'P' and resid 1478 through 1481 Processing helix chain 'P' and resid 1482 through 1492 Processing helix chain 'Q' and resid 19 through 25 removed outlier: 3.774A pdb=" N ASN Q 23 " --> pdb=" O ALA Q 19 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N ASP Q 24 " --> pdb=" O ASN Q 20 " (cutoff:3.500A) Processing helix chain 'Q' and resid 33 through 47 removed outlier: 5.054A pdb=" N GLN Q 39 " --> pdb=" O LYS Q 35 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE Q 40 " --> pdb=" O GLN Q 36 " (cutoff:3.500A) Processing helix chain 'Q' and resid 70 through 78 Processing helix chain 'Q' and resid 86 through 92 removed outlier: 3.732A pdb=" N ALA Q 90 " --> pdb=" O ASP Q 86 " (cutoff:3.500A) Processing helix chain 'Q' and resid 96 through 119 removed outlier: 3.659A pdb=" N GLU Q 100 " --> pdb=" O SER Q 96 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N PHE Q 101 " --> pdb=" O HIS Q 97 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N PHE Q 102 " --> pdb=" O ALA Q 98 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N LEU Q 110 " --> pdb=" O ARG Q 106 " (cutoff:3.500A) removed outlier: 4.147A pdb=" N VAL Q 113 " --> pdb=" O ARG Q 109 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL Q 118 " --> pdb=" O TYR Q 114 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N ASN Q 119 " --> pdb=" O SER Q 115 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 131 removed outlier: 3.645A pdb=" N TYR Q 127 " --> pdb=" O ASP Q 123 " (cutoff:3.500A) Processing helix chain 'Q' and resid 133 through 151 Processing helix chain 'Q' and resid 153 through 162 removed outlier: 3.799A pdb=" N SER Q 158 " --> pdb=" O ILE Q 154 " (cutoff:3.500A) Processing helix chain 'Q' and resid 166 through 199 Processing helix chain 'Q' and resid 206 through 219 removed outlier: 4.529A pdb=" N GLN Q 217 " --> pdb=" O PHE Q 213 " (cutoff:3.500A) Processing helix chain 'Q' and resid 219 through 229 Processing helix chain 'Q' and resid 254 through 273 removed outlier: 3.997A pdb=" N SER Q 259 " --> pdb=" O GLU Q 255 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N ARG Q 260 " --> pdb=" O THR Q 256 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N ILE Q 261 " --> pdb=" O LEU Q 257 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N LEU Q 273 " --> pdb=" O THR Q 269 " (cutoff:3.500A) Processing helix chain 'Q' and resid 286 through 290 Processing helix chain 'Q' and resid 294 through 308 Processing helix chain 'Q' and resid 318 through 336 removed outlier: 4.039A pdb=" N GLN Q 336 " --> pdb=" O ARG Q 332 " (cutoff:3.500A) Processing helix chain 'Q' and resid 347 through 356 Processing helix chain 'Q' and resid 357 through 369 removed outlier: 3.567A pdb=" N LYS Q 361 " --> pdb=" O ASP Q 357 " (cutoff:3.500A) Processing helix chain 'Q' and resid 372 through 387 removed outlier: 4.525A pdb=" N THR Q 376 " --> pdb=" O ASP Q 372 " (cutoff:3.500A) Processing helix chain 'Q' and resid 393 through 405 Processing helix chain 'Q' and resid 408 through 414 Processing helix chain 'Q' and resid 418 through 426 Processing helix chain 'Q' and resid 439 through 444 Processing helix chain 'Q' and resid 449 through 456 Processing helix chain 'Q' and resid 560 through 580 Processing helix chain 'Q' and resid 584 through 603 removed outlier: 3.706A pdb=" N HIS Q 588 " --> pdb=" O ASP Q 584 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ASP Q 603 " --> pdb=" O THR Q 599 " (cutoff:3.500A) Processing helix chain 'Q' and resid 608 through 618 Processing helix chain 'Q' and resid 633 through 648 removed outlier: 3.682A pdb=" N VAL Q 637 " --> pdb=" O SER Q 633 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ARG Q 648 " --> pdb=" O ILE Q 644 " (cutoff:3.500A) Processing helix chain 'Q' and resid 650 through 665 removed outlier: 3.602A pdb=" N ILE Q 654 " --> pdb=" O ASP Q 650 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N MET Q 663 " --> pdb=" O GLU Q 659 " (cutoff:3.500A) Processing helix chain 'Q' and resid 668 through 679 removed outlier: 4.134A pdb=" N VAL Q 672 " --> pdb=" O TYR Q 668 " (cutoff:3.500A) Processing helix chain 'Q' and resid 707 through 723 removed outlier: 3.858A pdb=" N ARG Q 720 " --> pdb=" O LYS Q 716 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLU Q 721 " --> pdb=" O VAL Q 717 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LEU Q 723 " --> pdb=" O ILE Q 719 " (cutoff:3.500A) Processing helix chain 'Q' and resid 731 through 751 Processing helix chain 'Q' and resid 761 through 770 removed outlier: 4.230A pdb=" N PHE Q 765 " --> pdb=" O PHE Q 761 " (cutoff:3.500A) Processing helix chain 'Q' and resid 795 through 806 Processing helix chain 'Q' and resid 814 through 826 removed outlier: 3.818A pdb=" N ASN Q 818 " --> pdb=" O ASP Q 814 " (cutoff:3.500A) Processing helix chain 'Q' and resid 829 through 836 Processing helix chain 'Q' and resid 842 through 863 removed outlier: 4.080A pdb=" N LYS Q 846 " --> pdb=" O ASN Q 842 " (cutoff:3.500A) removed outlier: 4.148A pdb=" N LYS Q 853 " --> pdb=" O ASN Q 849 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N CYS Q 855 " --> pdb=" O SER Q 851 " (cutoff:3.500A) Processing helix chain 'Q' and resid 872 through 880 Processing helix chain 'Q' and resid 880 through 890 Processing helix chain 'Q' and resid 897 through 910 removed outlier: 3.812A pdb=" N ALA Q 910 " --> pdb=" O TYR Q 906 " (cutoff:3.500A) Processing helix chain 'Q' and resid 926 through 940 Processing helix chain 'Q' and resid 945 through 962 Processing helix chain 'Q' and resid 965 through 973 Processing helix chain 'Q' and resid 993 through 1004 removed outlier: 4.485A pdb=" N VAL Q 997 " --> pdb=" O SER Q 993 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU Q1004 " --> pdb=" O LYS Q1000 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1009 through 1026 removed outlier: 4.413A pdb=" N ASN Q1025 " --> pdb=" O THR Q1021 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1032 through 1035 removed outlier: 3.512A pdb=" N LYS Q1035 " --> pdb=" O ILE Q1032 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 1032 through 1035' Processing helix chain 'Q' and resid 1036 through 1049 removed outlier: 4.325A pdb=" N VAL Q1040 " --> pdb=" O ASP Q1036 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1050 through 1055 removed outlier: 3.569A pdb=" N PHE Q1054 " --> pdb=" O LYS Q1051 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N GLN Q1055 " --> pdb=" O LYS Q1052 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1062 through 1088 removed outlier: 4.060A pdb=" N ARG Q1077 " --> pdb=" O LYS Q1073 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N ASN Q1088 " --> pdb=" O LEU Q1084 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1093 through 1100 removed outlier: 4.062A pdb=" N LEU Q1097 " --> pdb=" O ASN Q1093 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1105 through 1114 removed outlier: 3.780A pdb=" N HIS Q1110 " --> pdb=" O PHE Q1106 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N HIS Q1111 " --> pdb=" O GLU Q1107 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N PHE Q1112 " --> pdb=" O LEU Q1108 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N PHE Q1113 " --> pdb=" O VAL Q1109 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLN Q1114 " --> pdb=" O HIS Q1110 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1119 through 1132 removed outlier: 3.594A pdb=" N HIS Q1123 " --> pdb=" O ASN Q1119 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N ASN Q1127 " --> pdb=" O HIS Q1123 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LYS Q1131 " --> pdb=" O ASN Q1127 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1138 through 1142 Processing helix chain 'Q' and resid 1148 through 1152 removed outlier: 3.682A pdb=" N ASN Q1151 " --> pdb=" O SER Q1148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1159 through 1167 Processing helix chain 'Q' and resid 1170 through 1175 removed outlier: 3.773A pdb=" N ASN Q1174 " --> pdb=" O ASP Q1170 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1183 through 1215 removed outlier: 4.426A pdb=" N LEU Q1194 " --> pdb=" O ALA Q1190 " (cutoff:3.500A) removed outlier: 4.392A pdb=" N GLN Q1195 " --> pdb=" O SER Q1191 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1223 through 1239 removed outlier: 4.476A pdb=" N VAL Q1227 " --> pdb=" O ASN Q1223 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1248 through 1267 removed outlier: 3.596A pdb=" N LEU Q1252 " --> pdb=" O THR Q1248 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N SER Q1264 " --> pdb=" O TYR Q1260 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU Q1267 " --> pdb=" O TYR Q1263 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1273 through 1289 removed outlier: 3.709A pdb=" N ILE Q1277 " --> pdb=" O LYS Q1273 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1304 through 1307 removed outlier: 4.138A pdb=" N PHE Q1307 " --> pdb=" O LYS Q1304 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 1304 through 1307' Processing helix chain 'Q' and resid 1308 through 1320 removed outlier: 3.872A pdb=" N GLU Q1320 " --> pdb=" O LEU Q1316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1328 through 1358 removed outlier: 4.267A pdb=" N LYS Q1346 " --> pdb=" O LEU Q1342 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1382 through 1387 Processing helix chain 'Q' and resid 1387 through 1398 Processing helix chain 'Q' and resid 1401 through 1416 Processing helix chain 'Q' and resid 1418 through 1431 removed outlier: 3.814A pdb=" N LEU Q1430 " --> pdb=" O SER Q1426 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1439 through 1452 removed outlier: 4.184A pdb=" N THR Q1443 " --> pdb=" O LEU Q1439 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LEU Q1444 " --> pdb=" O GLY Q1440 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N THR Q1445 " --> pdb=" O GLN Q1441 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1454 through 1461 Processing helix chain 'Q' and resid 1465 through 1471 Processing helix chain 'Q' and resid 1472 through 1480 Processing helix chain 'Q' and resid 1489 through 1509 Processing helix chain 'Q' and resid 1514 through 1538 removed outlier: 4.414A pdb=" N LYS Q1527 " --> pdb=" O SER Q1523 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLN Q1528 " --> pdb=" O TYR Q1524 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N ASP Q1538 " --> pdb=" O TYR Q1534 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1544 through 1558 removed outlier: 4.027A pdb=" N ILE Q1548 " --> pdb=" O SER Q1544 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1559 through 1564 removed outlier: 3.990A pdb=" N LEU Q1564 " --> pdb=" O MET Q1560 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1591 through 1607 removed outlier: 3.910A pdb=" N LYS Q1595 " --> pdb=" O SER Q1591 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N THR Q1607 " --> pdb=" O SER Q1603 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1608 through 1616 removed outlier: 3.552A pdb=" N ILE Q1616 " --> pdb=" O LEU Q1612 " (cutoff:3.500A) Processing helix chain 'Q' and resid 1620 through 1629 Processing helix chain 'Q' and resid 1632 through 1655 Processing helix chain 'R' and resid 5 through 14 Processing helix chain 'R' and resid 21 through 28 removed outlier: 3.580A pdb=" N LYS R 26 " --> pdb=" O PHE R 22 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 34 Processing helix chain 'R' and resid 45 through 51 Processing helix chain 'R' and resid 67 through 81 removed outlier: 3.858A pdb=" N ILE R 71 " --> pdb=" O ASN R 67 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N GLU R 80 " --> pdb=" O SER R 76 " (cutoff:3.500A) Processing helix chain 'R' and resid 85 through 94 Processing helix chain 'R' and resid 101 through 122 removed outlier: 4.149A pdb=" N ASN R 122 " --> pdb=" O SER R 118 " (cutoff:3.500A) Processing helix chain 'R' and resid 128 through 135 Processing helix chain 'R' and resid 139 through 169 removed outlier: 3.660A pdb=" N ASN R 143 " --> pdb=" O ALA R 139 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU R 168 " --> pdb=" O LYS R 164 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N GLU R 169 " --> pdb=" O ALA R 165 " (cutoff:3.500A) Processing helix chain 'R' and resid 175 through 200 removed outlier: 3.963A pdb=" N ILE R 179 " --> pdb=" O PHE R 175 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N PHE R 185 " --> pdb=" O PHE R 181 " (cutoff:3.500A) Processing helix chain 'R' and resid 209 through 220 removed outlier: 3.827A pdb=" N ILE R 213 " --> pdb=" O ASN R 209 " (cutoff:3.500A) Processing helix chain 'R' and resid 227 through 232 removed outlier: 4.159A pdb=" N ILE R 231 " --> pdb=" O ASP R 227 " (cutoff:3.500A) Processing helix chain 'R' and resid 233 through 241 removed outlier: 4.038A pdb=" N PHE R 237 " --> pdb=" O TYR R 233 " (cutoff:3.500A) Processing helix chain 'R' and resid 248 through 259 removed outlier: 3.588A pdb=" N VAL R 252 " --> pdb=" O PRO R 248 " (cutoff:3.500A) Processing helix chain 'R' and resid 270 through 287 removed outlier: 3.543A pdb=" N LYS R 274 " --> pdb=" O THR R 270 " (cutoff:3.500A) Processing helix chain 'R' and resid 298 through 306 removed outlier: 4.444A pdb=" N PHE R 302 " --> pdb=" O ASP R 298 " (cutoff:3.500A) Processing helix chain 'R' and resid 307 through 317 Processing helix chain 'R' and resid 318 through 327 Processing helix chain 'R' and resid 424 through 443 removed outlier: 3.990A pdb=" N GLN R 428 " --> pdb=" O SER R 424 " (cutoff:3.500A) Processing helix chain 'R' and resid 448 through 459 removed outlier: 4.800A pdb=" N GLU R 457 " --> pdb=" O ILE R 453 " (cutoff:3.500A) Processing helix chain 'R' and resid 477 through 489 Processing helix chain 'R' and resid 493 through 499 Processing helix chain 'R' and resid 500 through 502 No H-bonds generated for 'chain 'R' and resid 500 through 502' Processing helix chain 'R' and resid 505 through 514 Processing helix chain 'R' and resid 519 through 534 Processing helix chain 'R' and resid 536 through 549 removed outlier: 4.161A pdb=" N GLY R 548 " --> pdb=" O TYR R 544 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLU R 549 " --> pdb=" O HIS R 545 " (cutoff:3.500A) Processing helix chain 'R' and resid 562 through 570 Processing helix chain 'R' and resid 578 through 582 removed outlier: 4.081A pdb=" N GLN R 581 " --> pdb=" O LYS R 578 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N PHE R 582 " --> pdb=" O ARG R 579 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 578 through 582' Processing helix chain 'R' and resid 602 through 621 Processing helix chain 'R' and resid 625 through 633 removed outlier: 4.578A pdb=" N LEU R 631 " --> pdb=" O LYS R 628 " (cutoff:3.500A) Processing helix chain 'R' and resid 634 through 643 Processing helix chain 'R' and resid 651 through 657 Processing helix chain 'R' and resid 665 through 679 removed outlier: 3.556A pdb=" N THR R 669 " --> pdb=" O GLU R 665 " (cutoff:3.500A) Processing helix chain 'R' and resid 687 through 696 Processing helix chain 'R' and resid 703 through 718 removed outlier: 3.863A pdb=" N LEU R 707 " --> pdb=" O TYR R 703 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ASN R 715 " --> pdb=" O GLN R 711 " (cutoff:3.500A) Processing helix chain 'R' and resid 750 through 758 removed outlier: 4.183A pdb=" N ASP R 754 " --> pdb=" O TRP R 750 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N TYR R 755 " --> pdb=" O PRO R 751 " (cutoff:3.500A) Processing helix chain 'R' and resid 771 through 776 Processing helix chain 'R' and resid 785 through 790 removed outlier: 3.706A pdb=" N LEU R 788 " --> pdb=" O TYR R 785 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N CYS R 789 " --> pdb=" O THR R 786 " (cutoff:3.500A) Processing helix chain 'R' and resid 835 through 841 Processing helix chain 'R' and resid 849 through 853 removed outlier: 3.928A pdb=" N ILE R 853 " --> pdb=" O GLN R 850 " (cutoff:3.500A) Processing helix chain 'R' and resid 860 through 872 removed outlier: 3.846A pdb=" N LEU R 864 " --> pdb=" O ASN R 860 " (cutoff:3.500A) Processing helix chain 'R' and resid 873 through 875 No H-bonds generated for 'chain 'R' and resid 873 through 875' Processing helix chain 'R' and resid 893 through 897 Processing helix chain 'R' and resid 911 through 915 Processing helix chain 'R' and resid 926 through 930 Processing helix chain 'R' and resid 936 through 950 removed outlier: 4.501A pdb=" N ASN R 940 " --> pdb=" O ILE R 936 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N SER R 941 " --> pdb=" O LEU R 937 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU R 945 " --> pdb=" O SER R 941 " (cutoff:3.500A) Processing helix chain 'R' and resid 965 through 969 Processing helix chain 'R' and resid 974 through 987 Processing helix chain 'R' and resid 998 through 1011 removed outlier: 3.667A pdb=" N LEU R1002 " --> pdb=" O LEU R 998 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N SER R1011 " --> pdb=" O THR R1007 " (cutoff:3.500A) Processing helix chain 'R' and resid 1020 through 1025 Processing helix chain 'R' and resid 1048 through 1053 Processing helix chain 'R' and resid 1069 through 1088 removed outlier: 4.005A pdb=" N MET R1073 " --> pdb=" O ASP R1069 " (cutoff:3.500A) Processing helix chain 'R' and resid 1093 through 1103 Processing helix chain 'R' and resid 1105 through 1111 Processing helix chain 'R' and resid 1137 through 1141 removed outlier: 3.505A pdb=" N SER R1141 " --> pdb=" O PHE R1138 " (cutoff:3.500A) Processing helix chain 'R' and resid 1143 through 1169 Processing helix chain 'R' and resid 1212 through 1217 removed outlier: 3.706A pdb=" N ILE R1215 " --> pdb=" O THR R1212 " (cutoff:3.500A) Processing helix chain 'R' and resid 1238 through 1255 removed outlier: 4.036A pdb=" N MET R1242 " --> pdb=" O ASP R1238 " (cutoff:3.500A) Processing helix chain 'R' and resid 1270 through 1303 removed outlier: 4.672A pdb=" N ASP R1276 " --> pdb=" O LEU R1272 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE R1290 " --> pdb=" O PHE R1286 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N LEU R1303 " --> pdb=" O ASN R1299 " (cutoff:3.500A) Processing helix chain 'R' and resid 1309 through 1314 Processing helix chain 'R' and resid 1347 through 1364 Processing helix chain 'R' and resid 1380 through 1386 removed outlier: 3.635A pdb=" N PHE R1385 " --> pdb=" O LEU R1381 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS R1386 " --> pdb=" O TYR R1382 " (cutoff:3.500A) Processing helix chain 'R' and resid 1387 through 1389 No H-bonds generated for 'chain 'R' and resid 1387 through 1389' Processing helix chain 'R' and resid 1400 through 1415 removed outlier: 3.959A pdb=" N ARG R1415 " --> pdb=" O HIS R1411 " (cutoff:3.500A) Processing helix chain 'R' and resid 1421 through 1431 removed outlier: 3.807A pdb=" N LYS R1425 " --> pdb=" O VAL R1421 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ASP R1429 " --> pdb=" O LYS R1425 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG R1431 " --> pdb=" O LEU R1427 " (cutoff:3.500A) Processing helix chain 'R' and resid 1434 through 1443 Processing helix chain 'R' and resid 1452 through 1471 Processing helix chain 'R' and resid 1474 through 1480 Processing helix chain 'R' and resid 1484 through 1494 removed outlier: 3.635A pdb=" N ILE R1488 " --> pdb=" O ARG R1484 " (cutoff:3.500A) Processing helix chain 'R' and resid 1509 through 1527 Processing helix chain 'R' and resid 1533 through 1540 Processing helix chain 'R' and resid 1543 through 1550 removed outlier: 3.514A pdb=" N ILE R1547 " --> pdb=" O LEU R1543 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N LEU R1550 " --> pdb=" O ILE R1546 " (cutoff:3.500A) Processing helix chain 'R' and resid 1551 through 1554 Processing helix chain 'R' and resid 1594 through 1611 Proline residue: R1603 - end of helix removed outlier: 3.606A pdb=" N VAL R1611 " --> pdb=" O LEU R1607 " (cutoff:3.500A) Processing helix chain 'R' and resid 1620 through 1633 removed outlier: 3.870A pdb=" N TYR R1633 " --> pdb=" O LEU R1629 " (cutoff:3.500A) Processing helix chain 'R' and resid 1634 through 1636 No H-bonds generated for 'chain 'R' and resid 1634 through 1636' Processing helix chain 'R' and resid 1637 through 1644 Processing helix chain 'R' and resid 1656 through 1675 Processing helix chain 'S' and resid 272 through 359 Proline residue: S 309 - end of helix removed outlier: 5.125A pdb=" N SER S 338 " --> pdb=" O SER S 334 " (cutoff:3.500A) removed outlier: 4.839A pdb=" N LEU S 339 " --> pdb=" O SER S 335 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ILE S 340 " --> pdb=" O PHE S 336 " (cutoff:3.500A) Processing helix chain 'S' and resid 365 through 408 Processing helix chain 'S' and resid 437 through 470 Processing helix chain 'T' and resid 288 through 299 Processing helix chain 'T' and resid 331 through 340 Processing helix chain 'T' and resid 354 through 423 Processing helix chain 'T' and resid 430 through 448 removed outlier: 4.051A pdb=" N LYS T 435 " --> pdb=" O ILE T 431 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N MET T 436 " --> pdb=" O ALA T 432 " (cutoff:3.500A) Processing helix chain 'T' and resid 449 through 476 Processing helix chain 'T' and resid 510 through 536 Processing helix chain 'U' and resid 638 through 726 Processing helix chain 'U' and resid 741 through 776 removed outlier: 3.663A pdb=" N TYR U 745 " --> pdb=" O ARG U 741 " (cutoff:3.500A) removed outlier: 3.954A pdb=" N ASP U 752 " --> pdb=" O ALA U 748 " (cutoff:3.500A) Processing helix chain 'U' and resid 793 through 820 removed outlier: 4.139A pdb=" N HIS U 800 " --> pdb=" O ILE U 796 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE U 801 " --> pdb=" O LEU U 797 " (cutoff:3.500A) Processing helix chain 'V' and resid 272 through 335 Proline residue: V 309 - end of helix Processing helix chain 'V' and resid 339 through 359 Processing helix chain 'V' and resid 366 through 379 removed outlier: 3.665A pdb=" N ASP V 370 " --> pdb=" O SER V 366 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N LYS V 375 " --> pdb=" O LYS V 371 " (cutoff:3.500A) Processing helix chain 'V' and resid 380 through 406 removed outlier: 3.509A pdb=" N LEU V 384 " --> pdb=" O TYR V 380 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ILE V 390 " --> pdb=" O ASP V 386 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N LEU V 391 " --> pdb=" O TYR V 387 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N THR V 403 " --> pdb=" O ASN V 399 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ASP V 404 " --> pdb=" O GLY V 400 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N LEU V 405 " --> pdb=" O ILE V 401 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N PHE V 406 " --> pdb=" O ASP V 402 " (cutoff:3.500A) Processing helix chain 'V' and resid 439 through 468 removed outlier: 3.748A pdb=" N VAL V 443 " --> pdb=" O ILE V 439 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N LYS V 465 " --> pdb=" O HIS V 461 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N THR V 466 " --> pdb=" O GLN V 462 " (cutoff:3.500A) Processing helix chain 'W' and resid 288 through 298 Processing helix chain 'W' and resid 331 through 339 Processing helix chain 'W' and resid 354 through 393 Processing helix chain 'W' and resid 397 through 422 removed outlier: 3.767A pdb=" N SER W 403 " --> pdb=" O LEU W 399 " (cutoff:3.500A) removed outlier: 4.341A pdb=" N ASN W 405 " --> pdb=" O ALA W 401 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL W 406 " --> pdb=" O GLN W 402 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N GLU W 407 " --> pdb=" O SER W 403 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N THR W 421 " --> pdb=" O THR W 417 " (cutoff:3.500A) Processing helix chain 'W' and resid 432 through 446 removed outlier: 4.346A pdb=" N GLN W 439 " --> pdb=" O LYS W 435 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N PHE W 440 " --> pdb=" O MET W 436 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N GLN W 441 " --> pdb=" O TRP W 437 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG W 446 " --> pdb=" O THR W 442 " (cutoff:3.500A) Processing helix chain 'W' and resid 458 through 465 removed outlier: 4.206A pdb=" N ARG W 462 " --> pdb=" O GLU W 458 " (cutoff:3.500A) Processing helix chain 'W' and resid 465 through 475 Processing helix chain 'W' and resid 505 through 540 removed outlier: 3.701A pdb=" N ALA W 532 " --> pdb=" O GLU W 528 " (cutoff:3.500A) Processing helix chain 'X' and resid 638 through 726 removed outlier: 3.772A pdb=" N ASP X 705 " --> pdb=" O GLU X 701 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLU X 706 " --> pdb=" O ARG X 702 " (cutoff:3.500A) Processing helix chain 'X' and resid 742 through 778 removed outlier: 4.232A pdb=" N LYS X 746 " --> pdb=" O GLN X 742 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N SER X 759 " --> pdb=" O LEU X 755 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N SER X 760 " --> pdb=" O ASN X 756 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N VAL X 767 " --> pdb=" O SER X 763 " (cutoff:3.500A) Processing helix chain 'X' and resid 793 through 822 Processing helix chain 'Z' and resid 13 through 30 Processing helix chain 'Z' and resid 44 through 60 Processing helix chain 'Z' and resid 79 through 92 removed outlier: 3.609A pdb=" N THR Z 92 " --> pdb=" O LYS Z 88 " (cutoff:3.500A) Processing helix chain 'Z' and resid 113 through 142 removed outlier: 4.155A pdb=" N ASP Z 135 " --> pdb=" O GLY Z 131 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE Z 136 " --> pdb=" O ALA Z 132 " (cutoff:3.500A) Processing helix chain 'Z' and resid 143 through 150 Processing helix chain 'Z' and resid 205 through 228 removed outlier: 3.662A pdb=" N ARG Z 209 " --> pdb=" O ASN Z 205 " (cutoff:3.500A) Processing helix chain 'Z' and resid 233 through 243 removed outlier: 4.019A pdb=" N GLU Z 237 " --> pdb=" O ASP Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 249 through 262 removed outlier: 3.760A pdb=" N GLU Z 255 " --> pdb=" O ALA Z 251 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER Z 256 " --> pdb=" O GLN Z 252 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N TRP Z 257 " --> pdb=" O LEU Z 253 " (cutoff:3.500A) Processing helix chain 'Z' and resid 269 through 293 removed outlier: 3.568A pdb=" N VAL Z 273 " --> pdb=" O ASN Z 269 " (cutoff:3.500A) Processing helix chain 'Z' and resid 300 through 313 Processing helix chain 'Z' and resid 327 through 331 removed outlier: 3.923A pdb=" N GLY Z 330 " --> pdb=" O VAL Z 327 " (cutoff:3.500A) Processing helix chain 'Z' and resid 332 through 343 Processing helix chain 'Z' and resid 345 through 355 removed outlier: 3.847A pdb=" N ALA Z 349 " --> pdb=" O LEU Z 345 " (cutoff:3.500A) Processing helix chain 'Z' and resid 361 through 363 No H-bonds generated for 'chain 'Z' and resid 361 through 363' Processing helix chain 'Z' and resid 364 through 372 removed outlier: 3.541A pdb=" N LEU Z 368 " --> pdb=" O GLU Z 364 " (cutoff:3.500A) Processing helix chain 'Z' and resid 373 through 376 Processing helix chain 'Z' and resid 383 through 397 removed outlier: 4.219A pdb=" N LYS Z 389 " --> pdb=" O GLU Z 385 " (cutoff:3.500A) Processing helix chain 'Z' and resid 398 through 401 Processing helix chain 'Z' and resid 405 through 416 Processing helix chain 'Z' and resid 431 through 442 removed outlier: 3.523A pdb=" N TRP Z 435 " --> pdb=" O SER Z 431 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU Z 442 " --> pdb=" O MET Z 438 " (cutoff:3.500A) Processing helix chain 'Z' and resid 452 through 456 Processing helix chain 'Z' and resid 458 through 470 Processing helix chain 'Z' and resid 477 through 486 Processing helix chain 'Z' and resid 487 through 496 removed outlier: 3.558A pdb=" N ALA Z 491 " --> pdb=" O LEU Z 487 " (cutoff:3.500A) Processing helix chain 'Z' and resid 499 through 513 removed outlier: 3.703A pdb=" N LEU Z 513 " --> pdb=" O GLY Z 509 " (cutoff:3.500A) Processing helix chain 'Z' and resid 533 through 543 Processing helix chain 'Z' and resid 550 through 558 removed outlier: 3.766A pdb=" N VAL Z 558 " --> pdb=" O VAL Z 554 " (cutoff:3.500A) Processing helix chain 'Z' and resid 559 through 564 Processing helix chain 'Z' and resid 565 through 584 removed outlier: 3.956A pdb=" N LYS Z 584 " --> pdb=" O VAL Z 580 " (cutoff:3.500A) Processing helix chain 'Z' and resid 615 through 623 Processing helix chain 'Z' and resid 623 through 635 Processing helix chain 'Z' and resid 636 through 647 removed outlier: 3.694A pdb=" N SER Z 640 " --> pdb=" O ARG Z 636 " (cutoff:3.500A) Processing helix chain 'Z' and resid 649 through 667 Processing helix chain 'Z' and resid 684 through 697 removed outlier: 3.835A pdb=" N PHE Z 697 " --> pdb=" O ALA Z 693 " (cutoff:3.500A) Processing helix chain 'Z' and resid 699 through 704 removed outlier: 3.549A pdb=" N SER Z 703 " --> pdb=" O ASN Z 699 " (cutoff:3.500A) Processing helix chain 'Z' and resid 707 through 729 removed outlier: 3.821A pdb=" N LYS Z 711 " --> pdb=" O HIS Z 707 " (cutoff:3.500A) Processing helix chain 'Z' and resid 732 through 740 Processing helix chain 'Z' and resid 752 through 762 Processing helix chain 'Z' and resid 765 through 792 removed outlier: 3.526A pdb=" N LYS Z 769 " --> pdb=" O ASP Z 765 " (cutoff:3.500A) Proline residue: Z 772 - end of helix removed outlier: 5.799A pdb=" N CYS Z 781 " --> pdb=" O ILE Z 777 " (cutoff:3.500A) Processing helix chain 'Z' and resid 798 through 819 removed outlier: 3.558A pdb=" N LYS Z 807 " --> pdb=" O ILE Z 803 " (cutoff:3.500A) Processing helix chain 'Z' and resid 827 through 838 Processing sheet with id=AA1, first strand: chain 'A' and resid 327 through 328 Processing sheet with id=AA2, first strand: chain 'C' and resid 122 through 126 removed outlier: 6.847A pdb=" N ASP C 122 " --> pdb=" O GLU C 556 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N THR C 558 " --> pdb=" O ASP C 122 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ASN C 124 " --> pdb=" O THR C 558 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N LEU C 560 " --> pdb=" O ASN C 124 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N SER C 126 " --> pdb=" O LEU C 560 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N LEU C 538 " --> pdb=" O LEU C 561 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLU C 535 " --> pdb=" O LYS C 513 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 138 through 145 removed outlier: 5.569A pdb=" N ARG C 140 " --> pdb=" O CYS C 613 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N CYS C 613 " --> pdb=" O ARG C 140 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN C 142 " --> pdb=" O ILE C 611 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N ALA C 608 " --> pdb=" O THR C 605 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 161 through 166 Processing sheet with id=AA5, first strand: chain 'C' and resid 201 through 207 removed outlier: 4.015A pdb=" N ASP C 229 " --> pdb=" O THR C 226 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ILE C 230 " --> pdb=" O LEU C 251 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N LEU C 251 " --> pdb=" O ILE C 230 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N ILE C 232 " --> pdb=" O THR C 249 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 260 through 265 removed outlier: 3.634A pdb=" N ASN C 262 " --> pdb=" O THR C 275 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ILE C 272 " --> pdb=" O LEU C 286 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 342 through 348 removed outlier: 6.696A pdb=" N VAL C 363 " --> pdb=" O LEU C 378 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LEU C 378 " --> pdb=" O VAL C 363 " (cutoff:3.500A) removed outlier: 5.914A pdb=" N SER C 365 " --> pdb=" O PRO C 376 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 406 through 411 removed outlier: 6.761A pdb=" N ARG C 431 " --> pdb=" O VAL C 451 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N VAL C 451 " --> pdb=" O ARG C 431 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N TYR C 433 " --> pdb=" O ASP C 449 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 438 through 439 removed outlier: 3.549A pdb=" N SER C 442 " --> pdb=" O SER C 439 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 678 through 679 Processing sheet with id=AB2, first strand: chain 'C' and resid 729 through 732 Processing sheet with id=AB3, first strand: chain 'D' and resid 133 through 139 removed outlier: 6.027A pdb=" N GLU D 138 " --> pdb=" O PHE D 598 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE D 530 " --> pdb=" O ILE D 526 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 148 through 155 removed outlier: 6.803A pdb=" N ILE D 649 " --> pdb=" O GLN D 151 " (cutoff:3.500A) removed outlier: 4.383A pdb=" N VAL D 153 " --> pdb=" O ILE D 647 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N ILE D 647 " --> pdb=" O VAL D 153 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N SER D 646 " --> pdb=" O THR D 643 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ARG D 638 " --> pdb=" O PRO D 610 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N ALA D 640 " --> pdb=" O ILE D 608 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ILE D 608 " --> pdb=" O ALA D 640 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU D 642 " --> pdb=" O GLN D 606 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 172 through 176 removed outlier: 3.533A pdb=" N ARG D 181 " --> pdb=" O PHE D 176 " (cutoff:3.500A) removed outlier: 4.101A pdb=" N LEU D 190 " --> pdb=" O VAL D 204 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 211 through 217 removed outlier: 3.577A pdb=" N HIS D 230 " --> pdb=" O ILE D 245 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLU D 239 " --> pdb=" O THR D 236 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 211 through 217 removed outlier: 3.577A pdb=" N HIS D 230 " --> pdb=" O ILE D 245 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLU D 239 " --> pdb=" O THR D 236 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'D' and resid 270 through 276 removed outlier: 3.981A pdb=" N ASP D 272 " --> pdb=" O ALA D 285 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG D 281 " --> pdb=" O HIS D 276 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ILE D 282 " --> pdb=" O LEU D 296 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 342 through 343 Processing sheet with id=AC1, first strand: chain 'D' and resid 356 through 362 Processing sheet with id=AC2, first strand: chain 'D' and resid 420 through 425 removed outlier: 6.631A pdb=" N LEU D 439 " --> pdb=" O VAL D 421 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N ILE D 423 " --> pdb=" O VAL D 437 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N VAL D 437 " --> pdb=" O ILE D 423 " (cutoff:3.500A) removed outlier: 5.087A pdb=" N SER D 425 " --> pdb=" O PHE D 435 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N PHE D 435 " --> pdb=" O SER D 425 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N PHE D 448 " --> pdb=" O PHE D 435 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N VAL D 437 " --> pdb=" O LEU D 446 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N LEU D 446 " --> pdb=" O VAL D 437 " (cutoff:3.500A) removed outlier: 6.294A pdb=" N ARG D 445 " --> pdb=" O ILE D 465 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ILE D 465 " --> pdb=" O ARG D 445 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N TYR D 447 " --> pdb=" O GLU D 463 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 452 through 453 Processing sheet with id=AC4, first strand: chain 'E' and resid 275 through 276 removed outlier: 3.759A pdb=" N ASN E 276 " --> pdb=" O GLN E 281 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 463 through 466 removed outlier: 3.743A pdb=" N ASP E 476 " --> pdb=" O GLU E 500 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 505 through 507 Processing sheet with id=AC7, first strand: chain 'F' and resid 55 through 57 removed outlier: 4.023A pdb=" N ILE F 56 " --> pdb=" O PHE F 64 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'K' and resid 310 through 312 Processing sheet with id=AC9, first strand: chain 'M' and resid 327 through 328 Processing sheet with id=AD1, first strand: chain 'O' and resid 122 through 126 removed outlier: 6.847A pdb=" N ASP O 122 " --> pdb=" O GLU O 556 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N THR O 558 " --> pdb=" O ASP O 122 " (cutoff:3.500A) removed outlier: 6.206A pdb=" N ASN O 124 " --> pdb=" O THR O 558 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N LEU O 560 " --> pdb=" O ASN O 124 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N SER O 126 " --> pdb=" O LEU O 560 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N LEU O 538 " --> pdb=" O LEU O 561 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU O 535 " --> pdb=" O LYS O 513 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'O' and resid 138 through 145 removed outlier: 5.569A pdb=" N ARG O 140 " --> pdb=" O CYS O 613 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N CYS O 613 " --> pdb=" O ARG O 140 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLN O 142 " --> pdb=" O ILE O 611 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N ALA O 608 " --> pdb=" O THR O 605 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'O' and resid 161 through 166 Processing sheet with id=AD4, first strand: chain 'O' and resid 201 through 207 removed outlier: 4.015A pdb=" N ASP O 229 " --> pdb=" O THR O 226 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N ILE O 230 " --> pdb=" O LEU O 251 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N LEU O 251 " --> pdb=" O ILE O 230 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N ILE O 232 " --> pdb=" O THR O 249 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'O' and resid 260 through 265 removed outlier: 3.634A pdb=" N ASN O 262 " --> pdb=" O THR O 275 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ILE O 272 " --> pdb=" O LEU O 286 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'O' and resid 342 through 348 removed outlier: 6.698A pdb=" N VAL O 363 " --> pdb=" O LEU O 378 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LEU O 378 " --> pdb=" O VAL O 363 " (cutoff:3.500A) removed outlier: 5.913A pdb=" N SER O 365 " --> pdb=" O PRO O 376 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'O' and resid 406 through 411 removed outlier: 6.762A pdb=" N ARG O 431 " --> pdb=" O VAL O 451 " (cutoff:3.500A) removed outlier: 4.473A pdb=" N VAL O 451 " --> pdb=" O ARG O 431 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N TYR O 433 " --> pdb=" O ASP O 449 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'O' and resid 438 through 439 removed outlier: 3.551A pdb=" N SER O 442 " --> pdb=" O SER O 439 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'O' and resid 678 through 679 Processing sheet with id=AE1, first strand: chain 'O' and resid 729 through 732 Processing sheet with id=AE2, first strand: chain 'P' and resid 133 through 139 removed outlier: 6.026A pdb=" N GLU P 138 " --> pdb=" O PHE P 598 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ILE P 530 " --> pdb=" O ILE P 526 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'P' and resid 148 through 155 removed outlier: 6.804A pdb=" N ILE P 649 " --> pdb=" O GLN P 151 " (cutoff:3.500A) removed outlier: 4.385A pdb=" N VAL P 153 " --> pdb=" O ILE P 647 " (cutoff:3.500A) removed outlier: 6.229A pdb=" N ILE P 647 " --> pdb=" O VAL P 153 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N SER P 646 " --> pdb=" O THR P 643 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N ARG P 638 " --> pdb=" O PRO P 610 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ALA P 640 " --> pdb=" O ILE P 608 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N ILE P 608 " --> pdb=" O ALA P 640 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N LEU P 642 " --> pdb=" O GLN P 606 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'P' and resid 172 through 176 removed outlier: 3.533A pdb=" N ARG P 181 " --> pdb=" O PHE P 176 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N LEU P 190 " --> pdb=" O VAL P 204 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'P' and resid 211 through 217 removed outlier: 3.577A pdb=" N HIS P 230 " --> pdb=" O ILE P 245 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLU P 239 " --> pdb=" O THR P 236 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'P' and resid 211 through 217 removed outlier: 3.577A pdb=" N HIS P 230 " --> pdb=" O ILE P 245 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N GLU P 239 " --> pdb=" O THR P 236 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'P' and resid 270 through 276 removed outlier: 3.982A pdb=" N ASP P 272 " --> pdb=" O ALA P 285 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG P 281 " --> pdb=" O HIS P 276 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N ILE P 282 " --> pdb=" O LEU P 296 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'P' and resid 342 through 343 Processing sheet with id=AE9, first strand: chain 'P' and resid 356 through 362 Processing sheet with id=AF1, first strand: chain 'P' and resid 420 through 425 removed outlier: 6.630A pdb=" N LEU P 439 " --> pdb=" O VAL P 421 " (cutoff:3.500A) removed outlier: 4.603A pdb=" N ILE P 423 " --> pdb=" O VAL P 437 " (cutoff:3.500A) removed outlier: 6.632A pdb=" N VAL P 437 " --> pdb=" O ILE P 423 " (cutoff:3.500A) removed outlier: 5.088A pdb=" N SER P 425 " --> pdb=" O PHE P 435 " (cutoff:3.500A) removed outlier: 7.760A pdb=" N PHE P 435 " --> pdb=" O SER P 425 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N PHE P 448 " --> pdb=" O PHE P 435 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N VAL P 437 " --> pdb=" O LEU P 446 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N LEU P 446 " --> pdb=" O VAL P 437 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ARG P 445 " --> pdb=" O ILE P 465 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ILE P 465 " --> pdb=" O ARG P 445 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N TYR P 447 " --> pdb=" O GLU P 463 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'P' and resid 452 through 453 Processing sheet with id=AF3, first strand: chain 'Q' and resid 275 through 276 removed outlier: 3.758A pdb=" N ASN Q 276 " --> pdb=" O GLN Q 281 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'Q' and resid 463 through 466 removed outlier: 3.745A pdb=" N ASP Q 476 " --> pdb=" O GLU Q 500 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'Q' and resid 505 through 507 Processing sheet with id=AF6, first strand: chain 'R' and resid 55 through 57 removed outlier: 4.023A pdb=" N ILE R 56 " --> pdb=" O PHE R 64 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'W' and resid 310 through 312 7734 hydrogen bonds defined for protein. 22638 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: 69.50 Time building geometry restraints manager: 41.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.14 - 1.28: 22900 1.28 - 1.41: 32158 1.41 - 1.55: 80226 1.55 - 1.69: 274 1.69 - 1.83: 522 Bond restraints: 136080 Sorted by residual: bond pdb=" C LEU H 427 " pdb=" N PRO H 428 " ideal model delta sigma weight residual 1.334 1.529 -0.195 8.40e-03 1.42e+04 5.41e+02 bond pdb=" C LEU T 427 " pdb=" N PRO T 428 " ideal model delta sigma weight residual 1.334 1.528 -0.194 8.40e-03 1.42e+04 5.36e+02 bond pdb=" C ASN F1235 " pdb=" N ILE F1236 " ideal model delta sigma weight residual 1.332 1.532 -0.200 1.36e-02 5.41e+03 2.16e+02 bond pdb=" C ASN R1235 " pdb=" N ILE R1236 " ideal model delta sigma weight residual 1.332 1.531 -0.199 1.36e-02 5.41e+03 2.14e+02 bond pdb=" C LYS W 326 " pdb=" N PRO W 327 " ideal model delta sigma weight residual 1.330 1.501 -0.171 1.25e-02 6.40e+03 1.88e+02 ... (remaining 136075 not shown) Histogram of bond angle deviations from ideal: 58.60 - 76.83: 2 76.83 - 95.06: 20 95.06 - 113.28: 75622 113.28 - 131.51: 108554 131.51 - 149.74: 314 Bond angle restraints: 184512 Sorted by residual: angle pdb=" CA PRO F1090 " pdb=" N PRO F1090 " pdb=" CD PRO F1090 " ideal model delta sigma weight residual 112.00 58.60 53.40 1.40e+00 5.10e-01 1.46e+03 angle pdb=" CA PRO R1090 " pdb=" N PRO R1090 " pdb=" CD PRO R1090 " ideal model delta sigma weight residual 112.00 58.66 53.34 1.40e+00 5.10e-01 1.45e+03 angle pdb=" C ILE F 356 " pdb=" N PRO F 357 " pdb=" CA PRO F 357 " ideal model delta sigma weight residual 119.84 144.86 -25.02 1.25e+00 6.40e-01 4.01e+02 angle pdb=" C ILE R 356 " pdb=" N PRO R 357 " pdb=" CA PRO R 357 " ideal model delta sigma weight residual 119.84 144.85 -25.01 1.25e+00 6.40e-01 4.00e+02 angle pdb=" C LYS W 326 " pdb=" N PRO W 327 " pdb=" CA PRO W 327 " ideal model delta sigma weight residual 120.21 136.79 -16.58 9.60e-01 1.09e+00 2.98e+02 ... (remaining 184507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 73084 17.99 - 35.98: 7422 35.98 - 53.98: 1651 53.98 - 71.97: 344 71.97 - 89.96: 119 Dihedral angle restraints: 82620 sinusoidal: 31500 harmonic: 51120 Sorted by residual: dihedral pdb=" C ASN U 736 " pdb=" N ASN U 736 " pdb=" CA ASN U 736 " pdb=" CB ASN U 736 " ideal model delta harmonic sigma weight residual -122.60 -156.24 33.64 0 2.50e+00 1.60e-01 1.81e+02 dihedral pdb=" C ASN I 736 " pdb=" N ASN I 736 " pdb=" CA ASN I 736 " pdb=" CB ASN I 736 " ideal model delta harmonic sigma weight residual -122.60 -156.15 33.55 0 2.50e+00 1.60e-01 1.80e+02 dihedral pdb=" C HIS I 800 " pdb=" N HIS I 800 " pdb=" CA HIS I 800 " pdb=" CB HIS I 800 " ideal model delta harmonic sigma weight residual -122.60 -153.97 31.37 0 2.50e+00 1.60e-01 1.57e+02 ... (remaining 82617 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.251: 21226 0.251 - 0.502: 456 0.502 - 0.753: 44 0.753 - 1.004: 26 1.004 - 1.255: 12 Chirality restraints: 21764 Sorted by residual: chirality pdb=" CA ASN U 736 " pdb=" N ASN U 736 " pdb=" C ASN U 736 " pdb=" CB ASN U 736 " both_signs ideal model delta sigma weight residual False 2.51 1.26 1.26 2.00e-01 2.50e+01 3.94e+01 chirality pdb=" CA ASN I 736 " pdb=" N ASN I 736 " pdb=" C ASN I 736 " pdb=" CB ASN I 736 " both_signs ideal model delta sigma weight residual False 2.51 1.26 1.25 2.00e-01 2.50e+01 3.91e+01 chirality pdb=" CA HIS I 800 " pdb=" N HIS I 800 " pdb=" C HIS I 800 " pdb=" CB HIS I 800 " both_signs ideal model delta sigma weight residual False 2.51 1.30 1.21 2.00e-01 2.50e+01 3.64e+01 ... (remaining 21761 not shown) Planarity restraints: 23618 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILE R1185 " -0.061 2.00e-02 2.50e+03 1.18e-01 1.39e+02 pdb=" C ILE R1185 " 0.204 2.00e-02 2.50e+03 pdb=" O ILE R1185 " -0.078 2.00e-02 2.50e+03 pdb=" N SER R1186 " -0.065 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE F1185 " 0.061 2.00e-02 2.50e+03 1.18e-01 1.39e+02 pdb=" C ILE F1185 " -0.204 2.00e-02 2.50e+03 pdb=" O ILE F1185 " 0.078 2.00e-02 2.50e+03 pdb=" N SER F1186 " 0.065 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE T 509 " 0.056 2.00e-02 2.50e+03 1.17e-01 1.36e+02 pdb=" C ILE T 509 " -0.202 2.00e-02 2.50e+03 pdb=" O ILE T 509 " 0.077 2.00e-02 2.50e+03 pdb=" N VAL T 510 " 0.068 2.00e-02 2.50e+03 ... (remaining 23615 not shown) Histogram of nonbonded interaction distances: 1.02 - 1.79: 114 1.79 - 2.57: 2205 2.57 - 3.35: 178620 3.35 - 4.12: 325945 4.12 - 4.90: 565454 Nonbonded interactions: 1072338 Sorted by model distance: nonbonded pdb=" CG LYS M 21 " pdb=" CB ASN Z 31 " model vdw 1.016 3.840 nonbonded pdb=" O LYS M 20 " pdb=" OD1 ASP Z 30 " model vdw 1.033 3.040 nonbonded pdb=" O LEU K 481 " pdb=" O ASP K 492 " model vdw 1.041 3.040 nonbonded pdb=" O LEU W 481 " pdb=" O ASP W 492 " model vdw 1.041 3.040 nonbonded pdb=" CA SER D1134 " pdb=" CB ASN N 206 " model vdw 1.055 3.870 ... (remaining 1072333 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' and (resid 13 through 18 or (resid 19 through 20 and (name N or name \ CA or name C or name O or name CB )) or resid 21 through 22 or (resid 23 and (na \ me N or name CA or name C or name O or name CB )) or resid 24 through 26 or (res \ id 27 through 28 and (name N or name CA or name C or name O or name CB )) or res \ id 29 or resid 41 through 53 or (resid 54 through 56 and (name N or name CA or n \ ame C or name O or name CB )) or resid 57 or (resid 58 through 60 and (name N or \ name CA or name C or name O or name CB )) or resid 79 through 136 or (resid 137 \ and (name N or name CA or name C or name O or name CB )) or resid 138 through 2 \ 08 or (resid 209 and (name N or name CA or name C or name O or name CB )) or res \ id 210 through 248 or (resid 249 through 252 and (name N or name CA or name C or \ name O or name CB )) or resid 253 through 314 or (resid 315 through 316 and (na \ me N or name CA or name C or name O or name CB )) or resid 317 through 451 or (r \ esid 452 and (name N or name CA or name C or name O or name CB )) or resid 453 o \ r (resid 454 and (name N or name CA or name C or name O or name CB )) or resid 4 \ 55 through 616 or (resid 617 through 618 and (name N or name CA or name C or nam \ e O or name CB )) or resid 619 through 628 or (resid 629 and (name N or name CA \ or name C or name O or name CB )) or resid 630 through 650 or (resid 651 and (na \ me N or name CA or name C or name O or name CB )) or resid 652 through 665 or (r \ esid 666 through 667 and (name N or name CA or name C or name O or name CB )) or \ resid 668 through 722 or (resid 723 and (name N or name CA or name C or name O \ or name CB )) or resid 724 through 738 or (resid 739 and (name N or name CA or n \ ame C or name O or name CB )) or resid 740 through 745 or (resid 746 through 747 \ and (name N or name CA or name C or name O or name CB )) or resid 748 or (resid \ 749 through 751 and (name N or name CA or name C or name O or name CB )) or res \ id 752 through 755 or (resid 756 through 757 and (name N or name CA or name C or \ name O or name CB )) or resid 758 or (resid 759 through 763 and (name N or name \ CA or name C or name O or name CB )) or resid 764 through 768 or (resid 769 and \ (name N or name CA or name C or name O or name CB )) or resid 770 through 805 o \ r (resid 806 through 807 and (name N or name CA or name C or name O or name CB ) \ ) or resid 808 or (resid 809 through 812 and (name N or name CA or name C or nam \ e O or name CB )) or resid 813 or (resid 814 through 817 and (name N or name CA \ or name C or name O or name CB )) or resid 818 or (resid 819 through 821 and (na \ me N or name CA or name C or name O or name CB )) or resid 822 or (resid 823 thr \ ough 824 and (name N or name CA or name C or name O or name CB )) or resid 825 t \ hrough 828 or (resid 829 and (name N or name CA or name C or name O or name CB ) \ ) or resid 830 through 831 or (resid 832 and (name N or name CA or name C or nam \ e O or name CB )) or resid 833 through 835 or (resid 836 and (name N or name CA \ or name C or name O or name CB )) or resid 837 or (resid 838 through 839 and (na \ me N or name CA or name C or name O or name CB )))) selection = (chain 'M' and (resid 13 through 18 or (resid 19 through 20 and (name N or name \ CA or name C or name O or name CB )) or resid 21 through 22 or (resid 23 and (na \ me N or name CA or name C or name O or name CB )) or resid 24 or (resid 25 and ( \ name N or name CA or name C or name O or name CB )) or resid 26 through 53 or (r \ esid 54 through 56 and (name N or name CA or name C or name O or name CB )) or r \ esid 57 or (resid 58 through 60 and (name N or name CA or name C or name O or na \ me CB )) or resid 79 through 136 or (resid 137 and (name N or name CA or name C \ or name O or name CB )) or resid 138 through 208 or (resid 209 and (name N or na \ me CA or name C or name O or name CB )) or resid 210 through 248 or (resid 249 t \ hrough 252 and (name N or name CA or name C or name O or name CB )) or resid 253 \ through 314 or (resid 315 through 316 and (name N or name CA or name C or name \ O or name CB )) or resid 317 through 451 or (resid 452 and (name N or name CA or \ name C or name O or name CB )) or resid 453 or (resid 454 and (name N or name C \ A or name C or name O or name CB )) or resid 455 through 616 or (resid 617 throu \ gh 618 and (name N or name CA or name C or name O or name CB )) or resid 619 thr \ ough 628 or (resid 629 and (name N or name CA or name C or name O or name CB )) \ or resid 630 through 650 or (resid 651 and (name N or name CA or name C or name \ O or name CB )) or resid 652 through 665 or (resid 666 through 667 and (name N o \ r name CA or name C or name O or name CB )) or resid 668 through 722 or (resid 7 \ 23 and (name N or name CA or name C or name O or name CB )) or resid 724 through \ 738 or (resid 739 and (name N or name CA or name C or name O or name CB )) or r \ esid 740 through 745 or (resid 746 through 747 and (name N or name CA or name C \ or name O or name CB )) or resid 748 or (resid 749 through 751 and (name N or na \ me CA or name C or name O or name CB )) or resid 752 through 755 or (resid 756 t \ hrough 757 and (name N or name CA or name C or name O or name CB )) or resid 758 \ or (resid 759 through 763 and (name N or name CA or name C or name O or name CB \ )) or resid 764 through 768 or (resid 769 and (name N or name CA or name C or n \ ame O or name CB )) or resid 770 through 805 or (resid 806 through 807 and (name \ N or name CA or name C or name O or name CB )) or resid 808 or (resid 809 throu \ gh 812 and (name N or name CA or name C or name O or name CB )) or resid 813 or \ (resid 814 through 817 and (name N or name CA or name C or name O or name CB )) \ or resid 818 or (resid 819 through 821 and (name N or name CA or name C or name \ O or name CB )) or resid 822 or (resid 823 through 824 and (name N or name CA or \ name C or name O or name CB )) or resid 825 through 828 or (resid 829 and (name \ N or name CA or name C or name O or name CB )) or resid 830 through 831 or (res \ id 832 and (name N or name CA or name C or name O or name CB )) or resid 833 thr \ ough 835 or (resid 836 and (name N or name CA or name C or name O or name CB )) \ or resid 837 or (resid 838 through 839 and (name N or name CA or name C or name \ O or name CB )))) selection = (chain 'N' and (resid 13 through 18 or (resid 19 through 20 and (name N or name \ CA or name C or name O or name CB )) or resid 21 through 24 or (resid 25 and (na \ me N or name CA or name C or name O or name CB )) or resid 26 or (resid 27 throu \ gh 28 and (name N or name CA or name C or name O or name CB )) or resid 29 or re \ sid 41 or (resid 42 through 44 and (name N or name CA or name C or name O or nam \ e CB )) or resid 45 or (resid 46 through 52 and (name N or name CA or name C or \ name O or name CB )) or resid 53 through 55 or (resid 56 and (name N or name CA \ or name C or name O or name CB )) or resid 57 through 59 or (resid 60 and (name \ N or name CA or name C or name O or name CB )) or resid 79 or (resid 80 through \ 81 and (name N or name CA or name C or name O or name CB )) or resid 82 through \ 83 or (resid 84 through 85 and (name N or name CA or name C or name O or name CB \ )) or resid 86 or (resid 87 through 92 and (name N or name CA or name C or name \ O or name CB )) or resid 112 through 116 or (resid 117 through 118 and (name N \ or name CA or name C or name O or name CB )) or resid 119 through 120 or (resid \ 121 and (name N or name CA or name C or name O or name CB )) or resid 122 or (re \ sid 123 and (name N or name CA or name C or name O or name CB )) or resid 124 or \ (resid 125 through 127 and (name N or name CA or name C or name O or name CB )) \ or resid 128 or (resid 129 and (name N or name CA or name C or name O or name C \ B )) or resid 130 through 132 or (resid 133 and (name N or name CA or name C or \ name O or name CB )) or resid 134 through 135 or (resid 136 through 137 and (nam \ e N or name CA or name C or name O or name CB )) or resid 138 through 141 or res \ id 192 through 241 or (resid 242 and (name N or name CA or name C or name O or n \ ame CB )) or resid 243 through 251 or (resid 252 and (name N or name CA or name \ C or name O or name CB )) or resid 253 through 258 or (resid 259 and (name N or \ name CA or name C or name O or name CB )) or resid 260 through 261 or (resid 262 \ and (name N or name CA or name C or name O or name CB )) or resid 263 through 6 \ 31 or (resid 632 and (name N or name CA or name C or name O or name CB )) or res \ id 633 through 760 or (resid 761 through 763 and (name N or name CA or name C or \ name O or name CB )) or resid 764 through 779 or (resid 780 and (name N or name \ CA or name C or name O or name CB )) or resid 781 through 785 or (resid 786 and \ (name N or name CA or name C or name O or name CB )) or resid 787 through 823 o \ r (resid 824 and (name N or name CA or name C or name O or name CB )) or resid 8 \ 25 through 839)) selection = (chain 'Z' and (resid 13 through 19 or (resid 20 and (name N or name CA or name \ C or name O or name CB )) or resid 21 through 24 or (resid 25 and (name N or nam \ e CA or name C or name O or name CB )) or resid 26 or (resid 27 through 28 and ( \ name N or name CA or name C or name O or name CB )) or resid 29 or resid 41 or ( \ resid 42 through 44 and (name N or name CA or name C or name O or name CB )) or \ resid 45 or (resid 46 through 52 and (name N or name CA or name C or name O or n \ ame CB )) or resid 53 through 55 or (resid 56 and (name N or name CA or name C o \ r name O or name CB )) or resid 57 through 59 or (resid 60 and (name N or name C \ A or name C or name O or name CB )) or resid 79 or (resid 80 through 81 and (nam \ e N or name CA or name C or name O or name CB )) or resid 82 through 83 or (resi \ d 84 through 85 and (name N or name CA or name C or name O or name CB )) or resi \ d 86 or (resid 87 through 92 and (name N or name CA or name C or name O or name \ CB )) or resid 112 through 116 or (resid 117 through 118 and (name N or name CA \ or name C or name O or name CB )) or resid 119 through 120 or (resid 121 and (na \ me N or name CA or name C or name O or name CB )) or resid 122 or (resid 123 and \ (name N or name CA or name C or name O or name CB )) or resid 124 or (resid 125 \ through 127 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 28 or (resid 129 and (name N or name CA or name C or name O or name CB )) or res \ id 130 through 132 or (resid 133 and (name N or name CA or name C or name O or n \ ame CB )) or resid 134 through 135 or (resid 136 through 137 and (name N or name \ CA or name C or name O or name CB )) or resid 138 through 141 or resid 192 thro \ ugh 241 or (resid 242 and (name N or name CA or name C or name O or name CB )) o \ r resid 243 through 251 or (resid 252 and (name N or name CA or name C or name O \ or name CB )) or resid 253 through 258 or (resid 259 and (name N or name CA or \ name C or name O or name CB )) or resid 260 through 261 or (resid 262 and (name \ N or name CA or name C or name O or name CB )) or resid 263 through 631 or (resi \ d 632 and (name N or name CA or name C or name O or name CB )) or resid 633 thro \ ugh 760 or (resid 761 through 763 and (name N or name CA or name C or name O or \ name CB )) or resid 764 through 779 or (resid 780 and (name N or name CA or name \ C or name O or name CB )) or resid 781 through 785 or (resid 786 and (name N or \ name CA or name C or name O or name CB )) or resid 787 through 823 or (resid 82 \ 4 and (name N or name CA or name C or name O or name CB )) or resid 825 through \ 839)) } ncs_group { reference = chain 'C' selection = chain 'O' } ncs_group { reference = (chain 'D' and (resid 98 through 1020 or (resid 1021 through 1022 and (name N or \ name CA or name C or name O or name CB )) or resid 1023 through 1495)) selection = chain 'P' } ncs_group { reference = chain 'E' selection = chain 'Q' } ncs_group { reference = chain 'F' selection = chain 'R' } ncs_group { reference = (chain 'G' and (resid 271 through 293 or (resid 294 and (name N or name CA or na \ me C or name O or name CB )) or resid 295 through 297 or (resid 298 and (name N \ or name CA or name C or name O or name CB )) or resid 299 through 332 or (resid \ 333 and (name N or name CA or name C or name O or name CB )) or resid 334 throug \ h 335 or (resid 336 and (name N or name CA or name C or name O or name CB )) or \ resid 337 through 338 or (resid 339 and (name N or name CA or name C or name O o \ r name CB )) or resid 340 through 386 or (resid 387 and (name N or name CA or na \ me C or name O or name CB )) or resid 388 through 422 or (resid 428 through 433 \ and (name N or name CA or name C or name O or name CB )) or resid 434 through 43 \ 9 or (resid 440 and (name N or name CA or name C or name O or name CB )) or resi \ d 441 or (resid 442 and (name N or name CA or name C or name O or name CB )) or \ resid 443 through 446 or (resid 447 and (name N or name CA or name C or name O o \ r name CB )) or resid 448 through 450 or (resid 451 through 454 and (name N or n \ ame CA or name C or name O or name CB )) or resid 455 through 464 or (resid 465 \ and (name N or name CA or name C or name O or name CB )) or resid 466 through 47 \ 0)) selection = (chain 'J' and (resid 271 through 356 or (resid 357 and (name N or name CA or na \ me C or name O or name CB )) or resid 358 through 395 or (resid 396 through 397 \ and (name N or name CA or name C or name O or name CB )) or resid 398 through 42 \ 9 or (resid 430 through 433 and (name N or name CA or name C or name O or name C \ B )) or resid 434 through 444 or (resid 445 and (name N or name CA or name C or \ name O or name CB )) or resid 446 through 451 or (resid 452 through 454 and (nam \ e N or name CA or name C or name O or name CB )) or resid 455 or (resid 456 and \ (name N or name CA or name C or name O or name CB )) or resid 457 through 460 or \ (resid 461 through 465 and (name N or name CA or name C or name O or name CB )) \ or resid 466 through 470)) selection = (chain 'S' and (resid 271 through 293 or (resid 294 and (name N or name CA or na \ me C or name O or name CB )) or resid 295 through 297 or (resid 298 and (name N \ or name CA or name C or name O or name CB )) or resid 299 through 332 or (resid \ 333 and (name N or name CA or name C or name O or name CB )) or resid 334 throug \ h 335 or (resid 336 and (name N or name CA or name C or name O or name CB )) or \ resid 337 through 338 or (resid 339 and (name N or name CA or name C or name O o \ r name CB )) or resid 340 through 386 or (resid 387 and (name N or name CA or na \ me C or name O or name CB )) or resid 388 through 422 or (resid 428 through 433 \ and (name N or name CA or name C or name O or name CB )) or resid 434 through 43 \ 9 or (resid 440 and (name N or name CA or name C or name O or name CB )) or resi \ d 441 or (resid 442 and (name N or name CA or name C or name O or name CB )) or \ resid 443 through 446 or (resid 447 and (name N or name CA or name C or name O o \ r name CB )) or resid 448 through 450 or (resid 451 through 454 and (name N or n \ ame CA or name C or name O or name CB )) or resid 455 through 470)) selection = (chain 'V' and (resid 271 through 356 or (resid 357 and (name N or name CA or na \ me C or name O or name CB )) or resid 358 through 395 or (resid 396 through 397 \ and (name N or name CA or name C or name O or name CB )) or resid 398 through 42 \ 9 or (resid 430 through 433 and (name N or name CA or name C or name O or name C \ B )) or resid 434 through 444 or (resid 445 and (name N or name CA or name C or \ name O or name CB )) or resid 446 through 451 or (resid 452 through 454 and (nam \ e N or name CA or name C or name O or name CB )) or resid 455 or (resid 456 and \ (name N or name CA or name C or name O or name CB )) or resid 457 through 460 or \ (resid 461 through 465 and (name N or name CA or name C or name O or name CB )) \ or resid 466 through 470)) } ncs_group { reference = (chain 'H' and ((resid 287 and (name N or name CA or name C or name O or name CB \ )) or resid 288 through 290 or (resid 291 and (name N or name CA or name C or n \ ame O or name CB )) or resid 292 through 297 or (resid 298 and (name N or name C \ A or name C or name O or name CB )) or resid 299 through 302 or (resid 303 and ( \ name N or name CA or name C or name O or name CB )) or resid 304 through 315 or \ (resid 316 through 323 and (name N or name CA or name C or name O or name CB )) \ or resid 324 through 380 or (resid 381 through 383 and (name N or name CA or nam \ e C or name O or name CB )) or resid 384 through 385 or (resid 386 and (name N o \ r name CA or name C or name O or name CB )) or resid 387 through 388 or (resid 3 \ 89 through 392 and (name N or name CA or name C or name O or name CB )) or resid \ 393 through 430 or (resid 431 through 432 and (name N or name CA or name C or n \ ame O or name CB )) or resid 433 through 434 or (resid 435 and (name N or name C \ A or name C or name O or name CB )) or resid 436 through 440 or (resid 441 and ( \ name N or name CA or name C or name O or name CB )) or resid 442 through 443 or \ (resid 444 through 445 and (name N or name CA or name C or name O or name CB )) \ or resid 446 or (resid 447 and (name N or name CA or name C or name O or name CB \ )) or resid 448 through 449 or (resid 450 through 451 and (name N or name CA or \ name C or name O or name CB )) or resid 452 through 455 or (resid 456 and (name \ N or name CA or name C or name O or name CB )) or resid 457 or (resid 458 throu \ gh 465 and (name N or name CA or name C or name O or name CB )) or resid 466 thr \ ough 467 or (resid 468 and (name N or name CA or name C or name O or name CB )) \ or resid 469 through 474 or (resid 475 through 506 and (name N or name CA or nam \ e C or name O or name CB )) or resid 507 through 511 or (resid 512 through 518 a \ nd (name N or name CA or name C or name O or name CB )) or resid 519 through 523 \ or (resid 524 through 528 and (name N or name CA or name C or name O or name CB \ )) or resid 529 through 533 or (resid 534 through 535 and (name N or name CA or \ name C or name O or name CB )) or resid 536 through 537 or (resid 538 through 5 \ 40 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'K' and (resid 287 through 314 or (resid 315 through 323 and (name N or n \ ame CA or name C or name O or name CB )) or resid 324 through 330 or (resid 331 \ and (name N or name CA or name C or name O or name CB )) or resid 332 through 39 \ 0 or (resid 391 through 392 and (name N or name CA or name C or name O or name C \ B )) or resid 393 through 403 or (resid 404 and (name N or name CA or name C or \ name O or name CB )) or resid 405 through 406 or (resid 407 and (name N or name \ CA or name C or name O or name CB )) or resid 408 through 416 or (resid 417 and \ (name N or name CA or name C or name O or name CB )) or resid 418 or (resid 419 \ through 425 and (name N or name CA or name C or name O or name CB )) or resid 42 \ 6 or (resid 427 and (name N or name CA or name C or name O or name CB )) or resi \ d 428 through 466 or (resid 467 through 468 and (name N or name CA or name C or \ name O or name CB )) or resid 469 through 493 or (resid 502 through 506 and (nam \ e N or name CA or name C or name O or name CB )) or resid 507 through 508 or (re \ sid 509 and (name N or name CA or name C or name O or name CB )) or resid 510 or \ (resid 511 through 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 or (resid 520 through 522 and (name N or name CA or name C or name \ O or name CB )) or resid 523 through 524 or (resid 525 through 528 and (name N \ or name CA or name C or name O or name CB )) or resid 529 through 538 or (resid \ 539 through 540 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'T' and ((resid 287 and (name N or name CA or name C or name O or name CB \ )) or resid 288 through 290 or (resid 291 and (name N or name CA or name C or n \ ame O or name CB )) or resid 292 through 297 or (resid 298 and (name N or name C \ A or name C or name O or name CB )) or resid 299 through 302 or (resid 303 and ( \ name N or name CA or name C or name O or name CB )) or resid 304 through 315 or \ (resid 316 through 323 and (name N or name CA or name C or name O or name CB )) \ or resid 324 through 380 or (resid 381 through 383 and (name N or name CA or nam \ e C or name O or name CB )) or resid 384 through 385 or (resid 386 and (name N o \ r name CA or name C or name O or name CB )) or resid 387 through 388 or (resid 3 \ 89 through 392 and (name N or name CA or name C or name O or name CB )) or resid \ 393 through 430 or (resid 431 through 432 and (name N or name CA or name C or n \ ame O or name CB )) or resid 433 through 434 or (resid 435 and (name N or name C \ A or name C or name O or name CB )) or resid 436 through 440 or (resid 441 and ( \ name N or name CA or name C or name O or name CB )) or resid 442 through 443 or \ (resid 444 through 445 and (name N or name CA or name C or name O or name CB )) \ or resid 446 or (resid 447 and (name N or name CA or name C or name O or name CB \ )) or resid 448 through 449 or (resid 450 through 451 and (name N or name CA or \ name C or name O or name CB )) or resid 452 through 455 or (resid 456 and (name \ N or name CA or name C or name O or name CB )) or resid 457 or (resid 458 throu \ gh 465 and (name N or name CA or name C or name O or name CB )) or resid 466 thr \ ough 467 or (resid 468 and (name N or name CA or name C or name O or name CB )) \ or resid 469 through 474 or (resid 475 through 506 and (name N or name CA or nam \ e C or name O or name CB )) or resid 507 through 511 or (resid 512 through 518 a \ nd (name N or name CA or name C or name O or name CB )) or resid 519 through 523 \ or (resid 524 through 528 and (name N or name CA or name C or name O or name CB \ )) or resid 529 through 533 or (resid 534 through 535 and (name N or name CA or \ name C or name O or name CB )) or resid 536 through 537 or (resid 538 through 5 \ 40 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'W' and (resid 287 through 314 or (resid 315 through 323 and (name N or n \ ame CA or name C or name O or name CB )) or resid 324 through 330 or (resid 331 \ and (name N or name CA or name C or name O or name CB )) or resid 332 through 39 \ 0 or (resid 391 through 392 and (name N or name CA or name C or name O or name C \ B )) or resid 393 through 403 or (resid 404 and (name N or name CA or name C or \ name O or name CB )) or resid 405 through 406 or (resid 407 and (name N or name \ CA or name C or name O or name CB )) or resid 408 through 416 or (resid 417 and \ (name N or name CA or name C or name O or name CB )) or resid 418 or (resid 419 \ through 425 and (name N or name CA or name C or name O or name CB )) or resid 42 \ 6 or (resid 427 and (name N or name CA or name C or name O or name CB )) or resi \ d 428 through 466 or (resid 467 through 468 and (name N or name CA or name C or \ name O or name CB )) or resid 469 through 493 or (resid 502 through 506 and (nam \ e N or name CA or name C or name O or name CB )) or resid 507 through 508 or (re \ sid 509 and (name N or name CA or name C or name O or name CB )) or resid 510 or \ (resid 511 through 518 and (name N or name CA or name C or name O or name CB )) \ or resid 519 or (resid 520 through 522 and (name N or name CA or name C or name \ O or name CB )) or resid 523 through 524 or (resid 525 through 528 and (name N \ or name CA or name C or name O or name CB )) or resid 529 through 538 or (resid \ 539 through 540 and (name N or name CA or name C or name O or name CB )))) } ncs_group { reference = (chain 'I' and (resid 637 through 654 or (resid 655 and (name N or name CA or na \ me C or name O or name CB )) or resid 656 through 658 or (resid 659 and (name N \ or name CA or name C or name O or name CB )) or resid 660 through 689 or (resid \ 690 and (name N or name CA or name C or name O or name CB )) or resid 691 throug \ h 696 or (resid 697 through 698 and (name N or name CA or name C or name O or na \ me CB )) or resid 699 through 700 or (resid 701 and (name N or name CA or name C \ or name O or name CB )) or resid 702 through 735 or (resid 736 and (name N or n \ ame CA or name C or name O or name CB )) or resid 737 through 739 or (resid 740 \ through 742 and (name N or name CA or name C or name O or name CB )) or resid 74 \ 3 through 763 or (resid 764 through 765 and (name N or name CA or name C or name \ O or name CB )) or resid 766 through 767 or (resid 768 and (name N or name CA o \ r name C or name O or name CB )) or resid 769 through 774 or (resid 775 through \ 794 and (name N or name CA or name C or name O or name CB )) or resid 795 throug \ h 814 or (resid 815 and (name N or name CA or name C or name O or name CB )) or \ resid 816 through 817 or (resid 818 and (name N or name CA or name C or name O o \ r name CB )) or resid 819 through 821 or (resid 822 and (name N or name CA or na \ me C or name O or name CB )) or resid 823)) selection = (chain 'L' and (resid 637 through 723 or (resid 724 through 725 and (name N or n \ ame CA or name C or name O or name CB )) or resid 726 through 734 or (resid 735 \ through 736 and (name N or name CA or name C or name O or name CB )) or resid 73 \ 7 through 738 or (resid 739 through 742 and (name N or name CA or name C or name \ O or name CB )) or resid 743 through 772 or (resid 773 and (name N or name CA o \ r name C or name O or name CB )) or resid 774 through 776 or (resid 777 through \ 794 and (name N or name CA or name C or name O or name CB )) or resid 795 throug \ h 803 or (resid 804 through 805 and (name N or name CA or name C or name O or na \ me CB )) or resid 806 through 810 or (resid 811 and (name N or name CA or name C \ or name O or name CB )) or resid 812 through 819 or (resid 820 and (name N or n \ ame CA or name C or name O or name CB )) or resid 821 through 823)) selection = (chain 'U' and (resid 637 through 654 or (resid 655 and (name N or name CA or na \ me C or name O or name CB )) or resid 656 through 658 or (resid 659 and (name N \ or name CA or name C or name O or name CB )) or resid 660 through 689 or (resid \ 690 and (name N or name CA or name C or name O or name CB )) or resid 691 throug \ h 696 or (resid 697 through 698 and (name N or name CA or name C or name O or na \ me CB )) or resid 699 through 700 or (resid 701 and (name N or name CA or name C \ or name O or name CB )) or resid 702 through 735 or (resid 736 and (name N or n \ ame CA or name C or name O or name CB )) or resid 737 through 739 or (resid 740 \ through 742 and (name N or name CA or name C or name O or name CB )) or resid 74 \ 3 through 763 or (resid 764 through 765 and (name N or name CA or name C or name \ O or name CB )) or resid 766 through 767 or (resid 768 and (name N or name CA o \ r name C or name O or name CB )) or resid 769 through 774 or (resid 775 through \ 794 and (name N or name CA or name C or name O or name CB )) or resid 795 throug \ h 814 or (resid 815 and (name N or name CA or name C or name O or name CB )) or \ resid 816 through 817 or (resid 818 and (name N or name CA or name C or name O o \ r name CB )) or resid 819 through 821 or (resid 822 and (name N or name CA or na \ me C or name O or name CB )) or resid 823)) selection = (chain 'X' and (resid 637 through 723 or (resid 724 through 725 and (name N or n \ ame CA or name C or name O or name CB )) or resid 726 through 734 or (resid 735 \ through 736 and (name N or name CA or name C or name O or name CB )) or resid 73 \ 7 through 738 or (resid 739 through 742 and (name N or name CA or name C or name \ O or name CB )) or resid 743 through 772 or (resid 773 and (name N or name CA o \ r name C or name O or name CB )) or resid 774 through 776 or (resid 777 through \ 794 and (name N or name CA or name C or name O or name CB )) or resid 795 throug \ h 803 or (resid 804 through 805 and (name N or name CA or name C or name O or na \ me CB )) or resid 806 through 810 or (resid 811 and (name N or name CA or name C \ or name O or name CB )) or resid 812 through 819 or (resid 820 and (name N or n \ ame CA or name C or name O or name CB )) or resid 821 through 823)) } 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: 2.040 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.100 Extract box with map and model: 14.140 Check model and map are aligned: 1.440 Set scattering table: 0.900 Process input model: 276.440 Find NCS groups from input model: 10.070 Set up NCS constraints: 0.720 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: 0.040 Load rotamer database and sin/cos tables:2.950 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 308.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3336 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 : 0.010 0.200 136080 Z= 0.680 Angle : 1.692 53.402 184512 Z= 1.067 Chirality : 0.100 1.255 21764 Planarity : 0.011 0.145 23618 Dihedral : 15.823 89.960 49274 Min Nonbonded Distance : 1.016 Molprobity Statistics. All-atom Clashscore : 24.03 Ramachandran Plot: Outliers : 2.17 % Allowed : 9.39 % Favored : 88.44 % Rotamer: Outliers : 4.41 % Allowed : 8.09 % Favored : 87.50 % Cbeta Deviations : 1.70 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.07 (0.06), residues: 17165 helix: -1.39 (0.05), residues: 9937 sheet: -0.31 (0.18), residues: 696 loop : -3.20 (0.07), residues: 6532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.006 TRP F 672 HIS 0.018 0.003 HIS C 79 PHE 0.095 0.006 PHE V 372 TYR 0.117 0.007 TYR D1162 ARG 0.023 0.002 ARG F 182 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2784 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 637 poor density : 2147 time to evaluate : 10.892 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: 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: 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: 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: 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: 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: A 24 GLU cc_start: 0.3078 (OUTLIER) cc_final: -0.1559 (tp30) REVERT: A 53 VAL cc_start: -0.4770 (OUTLIER) cc_final: -0.5074 (p) REVERT: A 130 ASN cc_start: 0.1704 (OUTLIER) cc_final: 0.0798 (t0) REVERT: A 716 LEU cc_start: 0.6002 (mt) cc_final: 0.5647 (tp) REVERT: A 739 MET cc_start: -0.4481 (ptp) cc_final: -0.5249 (mmm) REVERT: C 249 THR cc_start: 0.3049 (p) cc_final: 0.2723 (t) REVERT: C 522 LYS cc_start: 0.3673 (mttt) cc_final: 0.3285 (tmtt) REVERT: C 978 ASN cc_start: 0.3703 (m-40) cc_final: 0.2814 (p0) REVERT: C 1252 ASP cc_start: 0.3741 (OUTLIER) cc_final: 0.3194 (m-30) REVERT: C 1387 HIS cc_start: 0.2025 (OUTLIER) cc_final: 0.1368 (p-80) REVERT: D 207 MET cc_start: -0.2294 (mmp) cc_final: -0.2592 (mmt) REVERT: D 374 LYS cc_start: 0.7616 (tptt) cc_final: 0.7374 (ttpt) REVERT: D 769 ARG cc_start: 0.5985 (mtm-85) cc_final: 0.5256 (tpt-90) REVERT: D 896 MET cc_start: 0.2731 (tpp) cc_final: 0.1125 (ptm) REVERT: D 980 SER cc_start: -0.0110 (OUTLIER) cc_final: -0.0522 (m) REVERT: E 260 ARG cc_start: 0.7219 (OUTLIER) cc_final: 0.6971 (mtp180) REVERT: E 665 THR cc_start: 0.4301 (OUTLIER) cc_final: 0.2940 (p) REVERT: E 771 LEU cc_start: 0.3922 (OUTLIER) cc_final: 0.2244 (mt) REVERT: E 802 LEU cc_start: 0.5707 (mt) cc_final: 0.5482 (mt) REVERT: E 1026 THR cc_start: 0.1478 (OUTLIER) cc_final: 0.0594 (t) REVERT: F 1068 ILE cc_start: 0.6895 (OUTLIER) cc_final: 0.6633 (tp) REVERT: F 1155 ASN cc_start: 0.7085 (OUTLIER) cc_final: 0.6715 (t0) REVERT: F 1169 SER cc_start: 0.3899 (OUTLIER) cc_final: 0.2235 (t) REVERT: F 1363 ILE cc_start: 0.5530 (OUTLIER) cc_final: 0.5121 (tp) REVERT: G 368 ASP cc_start: 0.8408 (m-30) cc_final: 0.7772 (t70) REVERT: I 815 GLU cc_start: 0.8436 (OUTLIER) cc_final: 0.8234 (tt0) REVERT: J 368 ASP cc_start: -0.4319 (OUTLIER) cc_final: -0.4710 (t0) REVERT: J 411 ASN cc_start: 0.2392 (OUTLIER) cc_final: 0.1716 (p0) REVERT: K 332 GLN cc_start: 0.2856 (tp40) cc_final: 0.2327 (pt0) REVERT: K 341 LYS cc_start: 0.1995 (OUTLIER) cc_final: 0.1444 (mtmt) REVERT: K 402 GLN cc_start: 0.4753 (OUTLIER) cc_final: 0.4436 (mm110) REVERT: K 436 MET cc_start: 0.4709 (mtp) cc_final: 0.4461 (ptm) REVERT: L 699 TYR cc_start: 0.3344 (m-10) cc_final: 0.3056 (t80) REVERT: L 700 ILE cc_start: 0.5097 (mm) cc_final: 0.4642 (mm) REVERT: M 53 VAL cc_start: -0.4740 (OUTLIER) cc_final: -0.5071 (p) REVERT: M 119 GLU cc_start: 0.1085 (OUTLIER) cc_final: 0.0731 (tm-30) REVERT: M 130 ASN cc_start: 0.2205 (OUTLIER) cc_final: 0.0929 (t0) REVERT: M 137 ASP cc_start: 0.3149 (OUTLIER) cc_final: 0.2802 (t70) REVERT: M 739 MET cc_start: -0.4558 (ptp) cc_final: -0.5308 (mmm) REVERT: N 19 ASN cc_start: 0.5182 (OUTLIER) cc_final: 0.3688 (t0) REVERT: N 81 GLU cc_start: 0.3056 (OUTLIER) cc_final: 0.2709 (mm-30) REVERT: N 117 LYS cc_start: 0.5762 (OUTLIER) cc_final: 0.4898 (ttpp) REVERT: N 127 GLN cc_start: 0.4126 (OUTLIER) cc_final: 0.2697 (mt0) REVERT: N 571 LEU cc_start: 0.7872 (tt) cc_final: 0.7556 (mt) REVERT: O 978 ASN cc_start: 0.3722 (m-40) cc_final: 0.2826 (p0) REVERT: O 1252 ASP cc_start: 0.4118 (OUTLIER) cc_final: 0.3551 (m-30) REVERT: O 1387 HIS cc_start: 0.2031 (OUTLIER) cc_final: 0.1568 (p-80) REVERT: P 207 MET cc_start: -0.1803 (mmp) cc_final: -0.2235 (mmt) REVERT: P 374 LYS cc_start: 0.7500 (tptt) cc_final: 0.7282 (ttpt) REVERT: P 769 ARG cc_start: 0.5929 (mtm-85) cc_final: 0.5236 (tpt-90) REVERT: P 850 ASN cc_start: 0.4042 (t0) cc_final: 0.3373 (t0) REVERT: P 896 MET cc_start: 0.3299 (tpp) cc_final: 0.1240 (ptm) REVERT: P 980 SER cc_start: -0.0197 (OUTLIER) cc_final: -0.0500 (m) REVERT: Q 665 THR cc_start: 0.4282 (OUTLIER) cc_final: 0.2879 (p) REVERT: Q 771 LEU cc_start: 0.3952 (OUTLIER) cc_final: 0.2210 (mt) REVERT: Q 802 LEU cc_start: 0.5703 (mt) cc_final: 0.5404 (mt) REVERT: Q 848 MET cc_start: 0.5504 (mmp) cc_final: 0.5300 (mmp) REVERT: Q 996 THR cc_start: 0.6345 (p) cc_final: 0.6075 (p) REVERT: Q 1026 THR cc_start: 0.1900 (OUTLIER) cc_final: 0.0581 (t) REVERT: R 1068 ILE cc_start: 0.6720 (OUTLIER) cc_final: 0.6452 (tp) REVERT: R 1155 ASN cc_start: 0.7266 (OUTLIER) cc_final: 0.6900 (t0) REVERT: R 1157 TRP cc_start: 0.5985 (t60) cc_final: 0.5717 (t60) REVERT: R 1169 SER cc_start: 0.4132 (OUTLIER) cc_final: 0.2270 (t) REVERT: U 797 LEU cc_start: 0.6656 (OUTLIER) cc_final: 0.6444 (pp) REVERT: V 368 ASP cc_start: -0.4500 (OUTLIER) cc_final: -0.4784 (t0) REVERT: V 411 ASN cc_start: 0.2400 (OUTLIER) cc_final: 0.1861 (p0) REVERT: W 332 GLN cc_start: 0.2551 (tp40) cc_final: 0.2085 (pt0) REVERT: W 341 LYS cc_start: 0.1802 (OUTLIER) cc_final: 0.1447 (mtmt) REVERT: W 351 GLN cc_start: 0.1627 (mp-120) cc_final: 0.1402 (pm20) REVERT: W 402 GLN cc_start: 0.4851 (OUTLIER) cc_final: 0.4565 (mm110) REVERT: W 429 LEU cc_start: 0.5414 (OUTLIER) cc_final: 0.5186 (pp) REVERT: W 536 LYS cc_start: 0.3626 (mttt) cc_final: 0.3077 (tmtt) REVERT: X 700 ILE cc_start: 0.5177 (mm) cc_final: 0.4732 (mm) REVERT: Z 16 LYS cc_start: 0.7502 (OUTLIER) cc_final: 0.6868 (tppt) REVERT: Z 26 LEU cc_start: 0.4255 (OUTLIER) cc_final: 0.3289 (mt) REVERT: Z 81 GLU cc_start: 0.2805 (OUTLIER) cc_final: 0.2508 (mm-30) REVERT: Z 117 LYS cc_start: 0.5324 (OUTLIER) cc_final: 0.4467 (ttpp) REVERT: Z 121 ILE cc_start: 0.7098 (OUTLIER) cc_final: 0.6861 (pt) REVERT: Z 127 GLN cc_start: 0.4095 (OUTLIER) cc_final: 0.2242 (tp40) REVERT: Z 134 LYS cc_start: 0.3651 (OUTLIER) cc_final: 0.3437 (tmmt) REVERT: Z 571 LEU cc_start: 0.7830 (tt) cc_final: 0.7509 (mt) REVERT: Z 775 LEU cc_start: 0.3530 (OUTLIER) cc_final: 0.3317 (tp) outliers start: 637 outliers final: 199 residues processed: 2710 average time/residue: 1.1055 time to fit residues: 5259.0166 Evaluate side-chains 1360 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1111 time to evaluate : 11.385 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 21 LYS Chi-restraints excluded: chain A residue 24 GLU Chi-restraints excluded: chain A residue 53 VAL Chi-restraints excluded: chain A residue 54 PHE Chi-restraints excluded: chain A residue 57 ARG Chi-restraints excluded: chain A residue 79 SER Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 116 LYS Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 130 ASN Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain C residue 318 ILE Chi-restraints excluded: chain C residue 918 MET Chi-restraints excluded: chain C residue 1252 ASP Chi-restraints excluded: chain C residue 1299 LYS Chi-restraints excluded: chain C residue 1387 HIS Chi-restraints excluded: chain D residue 980 SER Chi-restraints excluded: chain E residue 260 ARG Chi-restraints excluded: chain E residue 261 ILE Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 698 VAL Chi-restraints excluded: chain E residue 719 ILE Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 773 LEU Chi-restraints excluded: chain E residue 827 PRO Chi-restraints excluded: chain E residue 900 ILE Chi-restraints excluded: chain E residue 1026 THR Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 356 ILE Chi-restraints excluded: chain F residue 815 PHE Chi-restraints excluded: chain F residue 837 TYR Chi-restraints excluded: chain F residue 888 PRO Chi-restraints excluded: chain F residue 900 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 921 PRO Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 1060 LEU Chi-restraints excluded: chain F residue 1068 ILE Chi-restraints excluded: chain F residue 1090 PRO Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1147 PHE Chi-restraints excluded: chain F residue 1149 SER Chi-restraints excluded: chain F residue 1150 PHE Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1155 ASN Chi-restraints excluded: chain F residue 1159 GLN Chi-restraints excluded: chain F residue 1166 HIS Chi-restraints excluded: chain F residue 1169 SER Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1277 VAL Chi-restraints excluded: chain F residue 1278 GLU Chi-restraints excluded: chain F residue 1280 ILE Chi-restraints excluded: chain F residue 1285 HIS Chi-restraints excluded: chain F residue 1289 ILE Chi-restraints excluded: chain F residue 1291 SER Chi-restraints excluded: chain F residue 1297 GLU Chi-restraints excluded: chain F residue 1300 LEU Chi-restraints excluded: chain F residue 1302 VAL Chi-restraints excluded: chain F residue 1309 LEU Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1314 VAL Chi-restraints excluded: chain F residue 1315 THR Chi-restraints excluded: chain F residue 1356 LEU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1363 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1417 LEU Chi-restraints excluded: chain F residue 1635 ARG Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain I residue 792 GLN Chi-restraints excluded: chain I residue 795 LYS Chi-restraints excluded: chain I residue 815 GLU Chi-restraints excluded: chain I residue 821 ILE Chi-restraints excluded: chain J residue 368 ASP Chi-restraints excluded: chain J residue 370 ASP Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 389 ARG Chi-restraints excluded: chain J residue 390 ILE Chi-restraints excluded: chain J residue 394 ILE Chi-restraints excluded: chain J residue 401 ILE Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 403 THR Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 325 THR Chi-restraints excluded: chain K residue 341 LYS Chi-restraints excluded: chain K residue 385 GLN Chi-restraints excluded: chain K residue 394 THR Chi-restraints excluded: chain K residue 397 ARG Chi-restraints excluded: chain K residue 402 GLN Chi-restraints excluded: chain K residue 443 LEU Chi-restraints excluded: chain K residue 449 ASP Chi-restraints excluded: chain K residue 453 LEU Chi-restraints excluded: chain K residue 455 LYS Chi-restraints excluded: chain M residue 15 SER Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 53 VAL Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 57 ARG Chi-restraints excluded: chain M residue 79 SER Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 116 LYS Chi-restraints excluded: chain M residue 119 GLU Chi-restraints excluded: chain M residue 130 ASN Chi-restraints excluded: chain M residue 134 LYS Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 81 GLU Chi-restraints excluded: chain N residue 92 THR Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 117 LYS Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 130 ASN Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 252 GLN Chi-restraints excluded: chain N residue 253 LEU Chi-restraints excluded: chain N residue 758 GLN Chi-restraints excluded: chain N residue 766 ASN Chi-restraints excluded: chain N residue 767 ILE Chi-restraints excluded: chain N residue 776 ILE Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 827 GLU Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 318 ILE Chi-restraints excluded: chain O residue 918 MET Chi-restraints excluded: chain O residue 1252 ASP Chi-restraints excluded: chain O residue 1299 LYS Chi-restraints excluded: chain O residue 1387 HIS Chi-restraints excluded: chain P residue 980 SER Chi-restraints excluded: chain Q residue 256 THR Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 665 THR Chi-restraints excluded: chain Q residue 698 VAL Chi-restraints excluded: chain Q residue 719 ILE Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 773 LEU Chi-restraints excluded: chain Q residue 827 PRO Chi-restraints excluded: chain Q residue 900 ILE Chi-restraints excluded: chain Q residue 1026 THR Chi-restraints excluded: chain Q residue 1259 PHE Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain R residue 331 ILE Chi-restraints excluded: chain R residue 356 ILE Chi-restraints excluded: chain R residue 815 PHE Chi-restraints excluded: chain R residue 837 TYR Chi-restraints excluded: chain R residue 888 PRO Chi-restraints excluded: chain R residue 900 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 921 PRO Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 951 ARG Chi-restraints excluded: chain R residue 1060 LEU Chi-restraints excluded: chain R residue 1068 ILE Chi-restraints excluded: chain R residue 1090 PRO Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1147 PHE Chi-restraints excluded: chain R residue 1149 SER Chi-restraints excluded: chain R residue 1150 PHE Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1155 ASN Chi-restraints excluded: chain R residue 1159 GLN Chi-restraints excluded: chain R residue 1166 HIS Chi-restraints excluded: chain R residue 1169 SER Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1277 VAL Chi-restraints excluded: chain R residue 1278 GLU Chi-restraints excluded: chain R residue 1280 ILE Chi-restraints excluded: chain R residue 1285 HIS Chi-restraints excluded: chain R residue 1289 ILE Chi-restraints excluded: chain R residue 1291 SER Chi-restraints excluded: chain R residue 1297 GLU Chi-restraints excluded: chain R residue 1300 LEU Chi-restraints excluded: chain R residue 1302 VAL Chi-restraints excluded: chain R residue 1309 LEU Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1314 VAL Chi-restraints excluded: chain R residue 1315 THR Chi-restraints excluded: chain R residue 1356 LEU Chi-restraints excluded: chain R residue 1358 VAL Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1417 LEU Chi-restraints excluded: chain R residue 1559 LEU Chi-restraints excluded: chain R residue 1635 ARG Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain U residue 795 LYS Chi-restraints excluded: chain U residue 797 LEU Chi-restraints excluded: chain U residue 821 ILE Chi-restraints excluded: chain V residue 368 ASP Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 389 ARG Chi-restraints excluded: chain V residue 391 LEU Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 341 LYS Chi-restraints excluded: chain W residue 385 GLN Chi-restraints excluded: chain W residue 387 GLN Chi-restraints excluded: chain W residue 394 THR Chi-restraints excluded: chain W residue 397 ARG Chi-restraints excluded: chain W residue 402 GLN Chi-restraints excluded: chain W residue 429 LEU Chi-restraints excluded: chain W residue 443 LEU Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 453 LEU Chi-restraints excluded: chain W residue 455 LYS Chi-restraints excluded: chain W residue 509 ILE Chi-restraints excluded: chain W residue 522 TYR Chi-restraints excluded: chain W residue 525 GLU Chi-restraints excluded: chain W residue 529 LYS Chi-restraints excluded: chain W residue 539 ASN Chi-restraints excluded: chain Z residue 16 LYS Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 25 LEU Chi-restraints excluded: chain Z residue 26 LEU Chi-restraints excluded: chain Z residue 28 SER Chi-restraints excluded: chain Z residue 49 LEU Chi-restraints excluded: chain Z residue 81 GLU Chi-restraints excluded: chain Z residue 92 THR Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 117 LYS Chi-restraints excluded: chain Z residue 121 ILE Chi-restraints excluded: chain Z residue 127 GLN Chi-restraints excluded: chain Z residue 130 ASN Chi-restraints excluded: chain Z residue 134 LYS Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 758 GLN Chi-restraints excluded: chain Z residue 766 ASN Chi-restraints excluded: chain Z residue 767 ILE Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 776 ILE Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 827 GLU Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1449 optimal weight: 2.9990 chunk 1301 optimal weight: 5.9990 chunk 722 optimal weight: 8.9990 chunk 444 optimal weight: 1.9990 chunk 877 optimal weight: 30.0000 chunk 695 optimal weight: 7.9990 chunk 1345 optimal weight: 7.9990 chunk 520 optimal weight: 5.9990 chunk 818 optimal weight: 4.9990 chunk 1001 optimal weight: 1.9990 chunk 1559 optimal weight: 0.6980 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 138 ASN A 719 ASN C 417 ASN C 418 ASN C 578 ASN C 914 GLN C1388 HIS D 431 ASN ** D 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 484 GLN ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1091 ASN D1160 HIS ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 190 GLN ** E 571 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 600 ASN E 656 GLN ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 745 HIS E 763 GLN ** E 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 822 ASN E 964 GLN ** E1383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1539 ASN ** E1558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 68 GLN F 132 GLN ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 258 GLN F 428 GLN F 539 ASN ** F 542 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 571 ASN ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 714 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 725 ASN F 805 ASN F 893 HIS F 940 ASN F 985 GLN F1027 GLN F1240 HIS F1260 ASN F1299 ASN F1541 ASN ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 362 ASN ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 368 ASN H 524 ASN ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 754 ASN I 781 ASN ** J 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 355 GLN J 367 ASN J 378 HIS J 399 ASN J 462 GLN K 359 ASN ** K 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 368 ASN K 387 GLN K 402 GLN K 405 ASN ** K 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 539 ASN ** L 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 654 HIS L 688 HIS L 695 GLN L 704 GLN L 749 GLN ** L 777 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 194 ASN M 719 ASN N 60 ASN N 127 GLN N 196 ASN ** N 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 246 ASN N 380 HIS N 396 GLN N 464 ASN N 626 GLN N 658 ASN ** N 707 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 719 ASN ** N 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 834 ASN O 262 ASN O 417 ASN O 418 ASN O 578 ASN O1388 HIS P 431 ASN ** P 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 484 GLN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1091 ASN P1160 HIS ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 GLN ** Q 571 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 600 ASN Q 656 GLN ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 745 HIS Q 763 GLN ** Q 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 822 ASN Q 964 GLN Q1025 ASN Q1088 ASN ** Q1383 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1539 ASN ** Q1558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 68 GLN R 132 GLN ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 177 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 258 GLN R 428 GLN R 539 ASN ** R 542 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 714 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 725 ASN R 805 ASN R 893 HIS R 940 ASN R 985 GLN R1027 GLN R1240 HIS R1260 ASN R1299 ASN R1541 ASN ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 362 ASN ** T 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 368 ASN T 387 GLN T 524 ASN ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 754 ASN U 781 ASN ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 355 GLN V 367 ASN V 378 HIS V 462 GLN W 359 ASN ** W 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 368 ASN W 387 GLN W 402 GLN W 405 ASN W 503 ASN ** X 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 654 HIS X 688 HIS X 704 GLN X 749 GLN ** X 777 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 819 ASN Z 60 ASN Z 127 GLN ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 196 ASN ** Z 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 252 GLN Z 303 ASN Z 396 GLN Z 464 ASN Z 626 GLN Z 658 ASN ** Z 707 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 719 ASN ** Z 738 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 834 ASN Total number of N/Q/H flips: 135 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3715 moved from start: 0.3025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.096 136080 Z= 0.271 Angle : 0.842 18.899 184512 Z= 0.443 Chirality : 0.047 0.333 21764 Planarity : 0.006 0.170 23618 Dihedral : 8.779 104.696 18862 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 17.37 Ramachandran Plot: Outliers : 0.60 % Allowed : 8.68 % Favored : 90.72 % Rotamer: Outliers : 4.15 % Allowed : 14.18 % Favored : 81.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.15 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.94 (0.06), residues: 17165 helix: -0.43 (0.05), residues: 10121 sheet: -0.07 (0.18), residues: 746 loop : -2.85 (0.07), residues: 6298 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP F 750 HIS 0.011 0.001 HIS C 383 PHE 0.039 0.002 PHE F 547 TYR 0.041 0.002 TYR R1406 ARG 0.012 0.001 ARG R1635 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1820 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 600 poor density : 1220 time to evaluate : 11.031 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 716 LEU cc_start: 0.6377 (mt) cc_final: 0.5951 (tp) REVERT: A 739 MET cc_start: -0.4088 (ptp) cc_final: -0.5220 (mmm) REVERT: D 207 MET cc_start: -0.2038 (mmp) cc_final: -0.2393 (mmt) REVERT: D 209 HIS cc_start: 0.6066 (m-70) cc_final: 0.5824 (t70) REVERT: D 374 LYS cc_start: 0.7727 (tptt) cc_final: 0.7499 (tttt) REVERT: D 769 ARG cc_start: 0.5897 (mtm-85) cc_final: 0.5126 (tpt-90) REVERT: D 850 ASN cc_start: 0.2015 (t0) cc_final: 0.0893 (t0) REVERT: D 896 MET cc_start: 0.3104 (tpp) cc_final: 0.0849 (tmm) REVERT: D 1074 MET cc_start: 0.3043 (OUTLIER) cc_final: 0.2434 (mpp) REVERT: E 22 MET cc_start: 0.3858 (mmt) cc_final: 0.3618 (mmt) REVERT: E 290 MET cc_start: 0.6137 (mmm) cc_final: 0.5025 (mtt) REVERT: E 385 PHE cc_start: 0.3800 (t80) cc_final: 0.3390 (t80) REVERT: E 424 LYS cc_start: 0.6094 (ptpt) cc_final: 0.5334 (mtmm) REVERT: E 665 THR cc_start: 0.4958 (OUTLIER) cc_final: 0.3391 (p) REVERT: E 771 LEU cc_start: 0.5311 (OUTLIER) cc_final: 0.4133 (mt) REVERT: E 884 LEU cc_start: 0.3969 (OUTLIER) cc_final: 0.3483 (mp) REVERT: E 1207 TRP cc_start: 0.3015 (t-100) cc_final: 0.2546 (m100) REVERT: E 1341 GLU cc_start: 0.5460 (pp20) cc_final: 0.5206 (pp20) REVERT: E 1560 MET cc_start: 0.3681 (tpp) cc_final: 0.2957 (tpp) REVERT: F 1018 THR cc_start: 0.5803 (p) cc_final: 0.5547 (p) REVERT: F 1041 PHE cc_start: 0.1533 (OUTLIER) cc_final: 0.1189 (m-80) REVERT: F 1139 ILE cc_start: 0.4879 (OUTLIER) cc_final: 0.4211 (mp) REVERT: F 1142 GLU cc_start: 0.2434 (OUTLIER) cc_final: 0.2075 (mt-10) REVERT: F 1160 TYR cc_start: 0.4890 (OUTLIER) cc_final: 0.3441 (t80) REVERT: F 1210 LYS cc_start: 0.4491 (OUTLIER) cc_final: 0.4220 (ptmt) REVERT: F 1352 GLU cc_start: 0.5737 (OUTLIER) cc_final: 0.5510 (mm-30) REVERT: F 1412 TYR cc_start: 0.6596 (t80) cc_final: 0.6295 (t80) REVERT: G 353 LEU cc_start: 0.6523 (mt) cc_final: 0.6229 (mt) REVERT: G 368 ASP cc_start: 0.8617 (m-30) cc_final: 0.8073 (t70) REVERT: G 369 LEU cc_start: 0.7726 (tp) cc_final: 0.7495 (tp) REVERT: I 700 ILE cc_start: 0.8531 (mm) cc_final: 0.8295 (tt) REVERT: J 411 ASN cc_start: 0.2678 (OUTLIER) cc_final: 0.2126 (p0) REVERT: K 333 GLU cc_start: 0.6617 (tp30) cc_final: 0.6302 (tp30) REVERT: K 443 LEU cc_start: 0.3069 (OUTLIER) cc_final: 0.2548 (mm) REVERT: M 137 ASP cc_start: 0.4097 (OUTLIER) cc_final: 0.3329 (t70) REVERT: M 739 MET cc_start: -0.4400 (ptp) cc_final: -0.5375 (mmm) REVERT: N 19 ASN cc_start: 0.5691 (OUTLIER) cc_final: 0.4737 (t0) REVERT: N 123 MET cc_start: 0.4296 (tmm) cc_final: 0.4059 (tmm) REVERT: N 583 THR cc_start: 0.6953 (p) cc_final: 0.6747 (p) REVERT: O 377 VAL cc_start: 0.3795 (t) cc_final: 0.3452 (t) REVERT: O 908 GLU cc_start: 0.3221 (OUTLIER) cc_final: 0.2865 (pt0) REVERT: O 1382 TYR cc_start: -0.2574 (t80) cc_final: -0.3031 (t80) REVERT: P 207 MET cc_start: -0.1794 (mmp) cc_final: -0.2234 (mmt) REVERT: P 769 ARG cc_start: 0.5950 (mtm-85) cc_final: 0.5128 (tpt-90) REVERT: P 896 MET cc_start: 0.3304 (tpp) cc_final: 0.1472 (tmm) REVERT: Q 22 MET cc_start: 0.3798 (mmt) cc_final: 0.3467 (mmt) REVERT: Q 290 MET cc_start: 0.5935 (mmm) cc_final: 0.4942 (mtt) REVERT: Q 385 PHE cc_start: 0.3936 (t80) cc_final: 0.3433 (t80) REVERT: Q 424 LYS cc_start: 0.5749 (ptpt) cc_final: 0.5384 (mtmm) REVERT: Q 665 THR cc_start: 0.4913 (OUTLIER) cc_final: 0.3301 (p) REVERT: Q 771 LEU cc_start: 0.5330 (OUTLIER) cc_final: 0.4188 (mt) REVERT: Q 884 LEU cc_start: 0.4176 (OUTLIER) cc_final: 0.3651 (mp) REVERT: Q 1341 GLU cc_start: 0.5654 (pp20) cc_final: 0.5342 (pp20) REVERT: Q 1560 MET cc_start: 0.3524 (tpp) cc_final: 0.2867 (tpp) REVERT: R 397 MET cc_start: 0.3779 (pmm) cc_final: 0.3365 (pmm) REVERT: R 1041 PHE cc_start: 0.1631 (OUTLIER) cc_final: 0.1251 (m-80) REVERT: R 1139 ILE cc_start: 0.5022 (OUTLIER) cc_final: 0.4348 (mp) REVERT: R 1142 GLU cc_start: 0.2479 (OUTLIER) cc_final: 0.2107 (mt-10) REVERT: R 1160 TYR cc_start: 0.4539 (OUTLIER) cc_final: 0.3374 (t80) REVERT: R 1210 LYS cc_start: 0.4502 (OUTLIER) cc_final: 0.4227 (ptmt) REVERT: R 1352 GLU cc_start: 0.5776 (OUTLIER) cc_final: 0.5502 (mm-30) REVERT: R 1412 TYR cc_start: 0.6605 (t80) cc_final: 0.6256 (t80) REVERT: S 353 LEU cc_start: 0.6448 (mt) cc_final: 0.6179 (mt) REVERT: T 436 MET cc_start: -0.1802 (mmm) cc_final: -0.2123 (mmm) REVERT: U 700 ILE cc_start: 0.8547 (mm) cc_final: 0.8289 (tt) REVERT: V 377 ILE cc_start: 0.6099 (OUTLIER) cc_final: 0.5884 (pt) REVERT: V 411 ASN cc_start: 0.3327 (OUTLIER) cc_final: 0.2883 (p0) REVERT: W 333 GLU cc_start: 0.6412 (tp30) cc_final: 0.6179 (tp30) REVERT: W 443 LEU cc_start: 0.2968 (OUTLIER) cc_final: 0.2727 (tp) REVERT: Z 20 LYS cc_start: 0.5641 (OUTLIER) cc_final: 0.4376 (mmmt) REVERT: Z 117 LYS cc_start: 0.4696 (OUTLIER) cc_final: 0.4328 (ttpp) REVERT: Z 121 ILE cc_start: 0.7071 (OUTLIER) cc_final: 0.6681 (mt) REVERT: Z 583 THR cc_start: 0.7200 (p) cc_final: 0.6972 (p) outliers start: 600 outliers final: 278 residues processed: 1708 average time/residue: 1.0613 time to fit residues: 3250.0981 Evaluate side-chains 1235 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 308 poor density : 927 time to evaluate : 10.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 116 LYS Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 715 MET Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 772 SER Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 1252 ASP Chi-restraints excluded: chain C residue 1387 HIS Chi-restraints excluded: chain D residue 169 THR Chi-restraints excluded: chain D residue 276 HIS Chi-restraints excluded: chain D residue 692 SER Chi-restraints excluded: chain D residue 1074 MET Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain D residue 1495 LEU Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 187 PHE Chi-restraints excluded: chain E residue 190 GLN Chi-restraints excluded: chain E residue 193 GLN Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 261 ILE Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 331 TYR Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 573 LEU Chi-restraints excluded: chain E residue 600 ASN Chi-restraints excluded: chain E residue 606 THR Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 641 ILE Chi-restraints excluded: chain E residue 652 THR Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 671 LEU Chi-restraints excluded: chain E residue 706 THR Chi-restraints excluded: chain E residue 708 THR Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 773 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 884 LEU Chi-restraints excluded: chain E residue 885 VAL Chi-restraints excluded: chain E residue 901 ILE Chi-restraints excluded: chain E residue 915 ASP Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 996 THR Chi-restraints excluded: chain E residue 1016 LEU Chi-restraints excluded: chain E residue 1026 THR Chi-restraints excluded: chain E residue 1028 THR Chi-restraints excluded: chain E residue 1029 ASN Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1226 PHE Chi-restraints excluded: chain E residue 1296 ILE Chi-restraints excluded: chain E residue 1339 PHE Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain F residue 35 LEU Chi-restraints excluded: chain F residue 150 PHE Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 444 THR Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 725 ASN Chi-restraints excluded: chain F residue 815 PHE Chi-restraints excluded: chain F residue 837 TYR Chi-restraints excluded: chain F residue 893 HIS Chi-restraints excluded: chain F residue 900 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 1041 PHE Chi-restraints excluded: chain F residue 1068 ILE Chi-restraints excluded: chain F residue 1090 PRO Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1210 LYS Chi-restraints excluded: chain F residue 1219 VAL Chi-restraints excluded: chain F residue 1277 VAL Chi-restraints excluded: chain F residue 1280 ILE Chi-restraints excluded: chain F residue 1285 HIS Chi-restraints excluded: chain F residue 1289 ILE Chi-restraints excluded: chain F residue 1300 LEU Chi-restraints excluded: chain F residue 1309 LEU Chi-restraints excluded: chain F residue 1352 GLU Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1360 LEU Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1437 LEU Chi-restraints excluded: chain F residue 1484 ARG Chi-restraints excluded: chain F residue 1495 THR Chi-restraints excluded: chain G residue 288 VAL Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain H residue 398 ILE Chi-restraints excluded: chain H residue 537 TYR Chi-restraints excluded: chain I residue 737 ASN Chi-restraints excluded: chain I residue 795 LYS Chi-restraints excluded: chain I residue 821 ILE Chi-restraints excluded: chain J residue 344 LEU Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 394 ILE Chi-restraints excluded: chain J residue 401 ILE Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 403 THR Chi-restraints excluded: chain J residue 406 PHE Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 434 THR Chi-restraints excluded: chain K residue 413 LEU Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 443 LEU Chi-restraints excluded: chain K residue 449 ASP Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain L residue 684 VAL Chi-restraints excluded: chain L residue 751 LEU Chi-restraints excluded: chain L residue 760 SER Chi-restraints excluded: chain L residue 769 ILE Chi-restraints excluded: chain L residue 802 ASP Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 21 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 116 LYS Chi-restraints excluded: chain M residue 134 LYS Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 715 MET Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 42 ILE Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 732 TRP Chi-restraints excluded: chain N residue 805 SER Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 772 SER Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 908 GLU Chi-restraints excluded: chain O residue 1252 ASP Chi-restraints excluded: chain O residue 1387 HIS Chi-restraints excluded: chain P residue 276 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 667 LEU Chi-restraints excluded: chain P residue 692 SER Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1451 LEU Chi-restraints excluded: chain P residue 1495 LEU Chi-restraints excluded: chain Q residue 55 LEU Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 187 PHE Chi-restraints excluded: chain Q residue 190 GLN Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 256 THR Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 261 ILE Chi-restraints excluded: chain Q residue 321 ILE Chi-restraints excluded: chain Q residue 324 SER Chi-restraints excluded: chain Q residue 331 TYR Chi-restraints excluded: chain Q residue 393 THR Chi-restraints excluded: chain Q residue 399 VAL Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 573 LEU Chi-restraints excluded: chain Q residue 574 HIS Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 600 ASN Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 665 THR Chi-restraints excluded: chain Q residue 671 LEU Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 708 THR Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 773 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 884 LEU Chi-restraints excluded: chain Q residue 885 VAL Chi-restraints excluded: chain Q residue 898 VAL Chi-restraints excluded: chain Q residue 901 ILE Chi-restraints excluded: chain Q residue 915 ASP Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 1016 LEU Chi-restraints excluded: chain Q residue 1025 ASN Chi-restraints excluded: chain Q residue 1026 THR Chi-restraints excluded: chain Q residue 1028 THR Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1167 LEU Chi-restraints excluded: chain Q residue 1197 VAL Chi-restraints excluded: chain Q residue 1226 PHE Chi-restraints excluded: chain Q residue 1339 PHE Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain R residue 35 LEU Chi-restraints excluded: chain R residue 150 PHE Chi-restraints excluded: chain R residue 197 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 331 ILE Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 408 SER Chi-restraints excluded: chain R residue 444 THR Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 725 ASN Chi-restraints excluded: chain R residue 815 PHE Chi-restraints excluded: chain R residue 837 TYR Chi-restraints excluded: chain R residue 893 HIS Chi-restraints excluded: chain R residue 900 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 940 ASN Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 1041 PHE Chi-restraints excluded: chain R residue 1068 ILE Chi-restraints excluded: chain R residue 1090 PRO Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1210 LYS Chi-restraints excluded: chain R residue 1219 VAL Chi-restraints excluded: chain R residue 1277 VAL Chi-restraints excluded: chain R residue 1285 HIS Chi-restraints excluded: chain R residue 1289 ILE Chi-restraints excluded: chain R residue 1300 LEU Chi-restraints excluded: chain R residue 1309 LEU Chi-restraints excluded: chain R residue 1352 GLU Chi-restraints excluded: chain R residue 1358 VAL Chi-restraints excluded: chain R residue 1360 LEU Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1437 LEU Chi-restraints excluded: chain R residue 1484 ARG Chi-restraints excluded: chain R residue 1495 THR Chi-restraints excluded: chain R residue 1559 LEU Chi-restraints excluded: chain S residue 288 VAL Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain T residue 537 TYR Chi-restraints excluded: chain U residue 737 ASN Chi-restraints excluded: chain U residue 795 LYS Chi-restraints excluded: chain U residue 821 ILE Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 377 ILE Chi-restraints excluded: chain V residue 383 LYS Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain V residue 434 THR Chi-restraints excluded: chain W residue 413 LEU Chi-restraints excluded: chain W residue 443 LEU Chi-restraints excluded: chain W residue 449 ASP Chi-restraints excluded: chain W residue 453 LEU Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain W residue 539 ASN Chi-restraints excluded: chain X residue 684 VAL Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain X residue 760 SER Chi-restraints excluded: chain X residue 802 ASP Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 117 LYS Chi-restraints excluded: chain Z residue 121 ILE Chi-restraints excluded: chain Z residue 122 LEU Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 732 TRP Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 805 SER Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 866 optimal weight: 6.9990 chunk 483 optimal weight: 0.4980 chunk 1297 optimal weight: 0.9990 chunk 1061 optimal weight: 0.0570 chunk 430 optimal weight: 2.9990 chunk 1562 optimal weight: 6.9990 chunk 1687 optimal weight: 0.9990 chunk 1391 optimal weight: 6.9990 chunk 1549 optimal weight: 0.9980 chunk 532 optimal weight: 10.0000 chunk 1253 optimal weight: 6.9990 overall best weight: 0.7102 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 608 GLN ** D 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 196 ASN ** E 571 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 600 ASN ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 710 GLN ** E 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 944 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1143 GLN E1383 GLN ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1558 GLN ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 177 GLN ** F 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 588 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 714 HIS ** F 724 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 695 GLN ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 362 ASN ** K 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 608 GLN ** N 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 380 HIS ** N 707 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 738 GLN ** N 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 914 GLN ** P 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 665 ASN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 196 ASN ** Q 571 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 600 ASN ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1041 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1143 GLN Q1383 GLN ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 101 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 177 GLN ** R 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 588 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 714 HIS ** R 724 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 919 ASN R 940 ASN R1021 HIS ** R1624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 428 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 287 GLN ** T 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 399 ASN W 362 ASN ** W 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 663 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 HIS Z 658 ASN ** Z 707 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 738 GLN ** Z 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3662 moved from start: 0.3668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.094 136080 Z= 0.191 Angle : 0.722 17.510 184512 Z= 0.374 Chirality : 0.043 0.348 21764 Planarity : 0.005 0.160 23618 Dihedral : 7.130 77.548 18531 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 15.18 Ramachandran Plot: Outliers : 0.45 % Allowed : 8.80 % Favored : 90.75 % Rotamer: Outliers : 3.19 % Allowed : 16.21 % Favored : 80.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.06), residues: 17165 helix: 0.13 (0.05), residues: 10096 sheet: 0.20 (0.19), residues: 710 loop : -2.63 (0.08), residues: 6359 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP R 672 HIS 0.008 0.001 HIS C 897 PHE 0.031 0.002 PHE R 547 TYR 0.033 0.002 TYR Q 323 ARG 0.008 0.000 ARG Q1254 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1562 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 461 poor density : 1101 time to evaluate : 10.886 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: 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: 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: 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: A 54 PHE cc_start: -0.0643 (OUTLIER) cc_final: -0.1379 (t80) REVERT: A 739 MET cc_start: -0.3993 (ptp) cc_final: -0.5151 (mmm) REVERT: A 819 MET cc_start: -0.0550 (mtt) cc_final: -0.2327 (ttt) REVERT: D 374 LYS cc_start: 0.7728 (tptt) cc_final: 0.7481 (tttt) REVERT: D 769 ARG cc_start: 0.5872 (mtm-85) cc_final: 0.5144 (tpt-90) REVERT: D 896 MET cc_start: 0.2969 (tpp) cc_final: 0.1068 (tmm) REVERT: E 290 MET cc_start: 0.5806 (mmm) cc_final: 0.5016 (mtt) REVERT: E 385 PHE cc_start: 0.4205 (t80) cc_final: 0.3627 (t80) REVERT: E 424 LYS cc_start: 0.6216 (ptpt) cc_final: 0.5696 (mtmm) REVERT: E 650 ASP cc_start: 0.6666 (OUTLIER) cc_final: 0.6137 (t0) REVERT: E 771 LEU cc_start: 0.5032 (OUTLIER) cc_final: 0.4100 (mt) REVERT: E 1560 MET cc_start: 0.3465 (tpp) cc_final: 0.2870 (tpp) REVERT: F 397 MET cc_start: 0.3798 (pmm) cc_final: 0.3290 (pmm) REVERT: F 758 ASN cc_start: 0.3876 (OUTLIER) cc_final: 0.3595 (p0) REVERT: F 1139 ILE cc_start: 0.4726 (OUTLIER) cc_final: 0.4072 (mp) REVERT: F 1160 TYR cc_start: 0.4166 (OUTLIER) cc_final: 0.2745 (t80) REVERT: G 368 ASP cc_start: 0.8611 (m-30) cc_final: 0.8068 (t70) REVERT: H 436 MET cc_start: -0.1033 (mmm) cc_final: -0.1789 (mmm) REVERT: J 411 ASN cc_start: 0.2254 (OUTLIER) cc_final: 0.1829 (p0) REVERT: K 337 GLN cc_start: 0.6002 (mm110) cc_final: 0.5701 (mm-40) REVERT: K 351 GLN cc_start: 0.1114 (mm-40) cc_final: 0.0665 (mm110) REVERT: K 400 LYS cc_start: 0.7011 (tmtt) cc_final: 0.6786 (ptmm) REVERT: K 443 LEU cc_start: 0.2995 (OUTLIER) cc_final: 0.2598 (tp) REVERT: M 739 MET cc_start: -0.4198 (ptp) cc_final: -0.5277 (mmm) REVERT: M 819 MET cc_start: -0.1164 (mtt) cc_final: -0.2503 (ttt) REVERT: N 122 LEU cc_start: 0.5260 (OUTLIER) cc_final: 0.4942 (tp) REVERT: N 123 MET cc_start: 0.4237 (tmm) cc_final: 0.3996 (tmm) REVERT: N 126 GLU cc_start: 0.6803 (mm-30) cc_final: 0.5908 (pp20) REVERT: N 294 MET cc_start: 0.5860 (OUTLIER) cc_final: 0.5638 (mmp) REVERT: N 437 TRP cc_start: 0.1611 (t60) cc_final: 0.1408 (t60) REVERT: N 441 MET cc_start: 0.3870 (mmp) cc_final: 0.3183 (mmp) REVERT: N 626 GLN cc_start: 0.6039 (mm-40) cc_final: 0.5834 (mm-40) REVERT: N 784 ASN cc_start: 0.6611 (m110) cc_final: 0.6239 (m-40) REVERT: O 650 LYS cc_start: 0.4188 (tptt) cc_final: 0.2973 (tppt) REVERT: O 908 GLU cc_start: 0.2996 (OUTLIER) cc_final: 0.2751 (pt0) REVERT: O 978 ASN cc_start: 0.2747 (m-40) cc_final: 0.2465 (p0) REVERT: P 391 MET cc_start: 0.2044 (ppp) cc_final: 0.1527 (ppp) REVERT: P 769 ARG cc_start: 0.5849 (mtm-85) cc_final: 0.5157 (tpt-90) REVERT: P 896 MET cc_start: 0.3065 (tpp) cc_final: 0.1268 (tmm) REVERT: Q 22 MET cc_start: 0.3584 (mmt) cc_final: 0.3332 (mmt) REVERT: Q 385 PHE cc_start: 0.4252 (t80) cc_final: 0.3763 (t80) REVERT: Q 424 LYS cc_start: 0.6061 (ptpt) cc_final: 0.5359 (mtmm) REVERT: Q 650 ASP cc_start: 0.6719 (OUTLIER) cc_final: 0.6078 (t0) REVERT: Q 771 LEU cc_start: 0.5080 (OUTLIER) cc_final: 0.4171 (mt) REVERT: Q 1560 MET cc_start: 0.3465 (tpp) cc_final: 0.2898 (tpp) REVERT: R 397 MET cc_start: 0.3813 (pmm) cc_final: 0.3327 (pmm) REVERT: R 444 THR cc_start: -0.1447 (OUTLIER) cc_final: -0.1697 (m) REVERT: R 758 ASN cc_start: 0.4478 (OUTLIER) cc_final: 0.4155 (p0) REVERT: R 1139 ILE cc_start: 0.4739 (OUTLIER) cc_final: 0.4072 (mp) REVERT: R 1160 TYR cc_start: 0.4274 (OUTLIER) cc_final: 0.2947 (t80) REVERT: V 411 ASN cc_start: 0.3399 (OUTLIER) cc_final: 0.2987 (p0) REVERT: W 398 ILE cc_start: 0.0320 (OUTLIER) cc_final: -0.0103 (tp) REVERT: W 443 LEU cc_start: 0.3521 (OUTLIER) cc_final: 0.3123 (tp) REVERT: Z 20 LYS cc_start: 0.5543 (OUTLIER) cc_final: 0.4679 (mmmt) REVERT: Z 784 ASN cc_start: 0.6682 (m110) cc_final: 0.6319 (m-40) outliers start: 461 outliers final: 236 residues processed: 1465 average time/residue: 1.0502 time to fit residues: 2760.9505 Evaluate side-chains 1171 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 914 time to evaluate : 11.130 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 54 PHE Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 715 MET Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 1252 ASP Chi-restraints excluded: chain D residue 169 THR Chi-restraints excluded: chain D residue 276 HIS Chi-restraints excluded: chain D residue 919 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1287 SER Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 149 ILE Chi-restraints excluded: chain E residue 187 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 324 SER Chi-restraints excluded: chain E residue 331 TYR Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 597 LEU Chi-restraints excluded: chain E residue 600 ASN Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 650 ASP Chi-restraints excluded: chain E residue 694 ILE Chi-restraints excluded: chain E residue 704 ASP Chi-restraints excluded: chain E residue 706 THR Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 764 LYS Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 814 ASP Chi-restraints excluded: chain E residue 885 VAL Chi-restraints excluded: chain E residue 901 ILE Chi-restraints excluded: chain E residue 931 PHE Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 1016 LEU Chi-restraints excluded: chain E residue 1024 LEU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1074 LEU Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1167 LEU Chi-restraints excluded: chain E residue 1296 ILE Chi-restraints excluded: chain E residue 1339 PHE Chi-restraints excluded: chain E residue 1346 LYS Chi-restraints excluded: chain E residue 1408 LEU Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 484 SER Chi-restraints excluded: chain F residue 588 ASN Chi-restraints excluded: chain F residue 758 ASN Chi-restraints excluded: chain F residue 815 PHE Chi-restraints excluded: chain F residue 837 TYR Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 945 LEU Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1068 ILE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1219 VAL Chi-restraints excluded: chain F residue 1277 VAL Chi-restraints excluded: chain F residue 1286 PHE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1434 SER Chi-restraints excluded: chain F residue 1437 LEU Chi-restraints excluded: chain F residue 1495 THR Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1510 ASP Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 440 VAL Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain H residue 398 ILE Chi-restraints excluded: chain H residue 529 LYS Chi-restraints excluded: chain J residue 303 GLU Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 403 THR Chi-restraints excluded: chain J residue 406 PHE Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 443 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain K residue 536 LYS Chi-restraints excluded: chain L residue 751 LEU Chi-restraints excluded: chain L residue 795 LYS Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 134 LYS Chi-restraints excluded: chain M residue 715 MET Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 122 LEU Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 294 MET Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 732 TRP Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 163 MET Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 908 GLU Chi-restraints excluded: chain O residue 1252 ASP Chi-restraints excluded: chain O residue 1387 HIS Chi-restraints excluded: chain P residue 276 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 919 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1287 SER Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1451 LEU Chi-restraints excluded: chain Q residue 55 LEU Chi-restraints excluded: chain Q residue 149 ILE Chi-restraints excluded: chain Q residue 187 PHE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 258 ILE Chi-restraints excluded: chain Q residue 321 ILE Chi-restraints excluded: chain Q residue 324 SER Chi-restraints excluded: chain Q residue 331 TYR Chi-restraints excluded: chain Q residue 386 SER Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 597 LEU Chi-restraints excluded: chain Q residue 600 ASN Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 641 ILE Chi-restraints excluded: chain Q residue 650 ASP Chi-restraints excluded: chain Q residue 654 ILE Chi-restraints excluded: chain Q residue 694 ILE Chi-restraints excluded: chain Q residue 704 ASP Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 764 LYS Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 802 LEU Chi-restraints excluded: chain Q residue 814 ASP Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 885 VAL Chi-restraints excluded: chain Q residue 901 ILE Chi-restraints excluded: chain Q residue 931 PHE Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 1016 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1074 LEU Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1339 PHE Chi-restraints excluded: chain Q residue 1408 LEU Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain Q residue 1450 LEU Chi-restraints excluded: chain Q residue 1520 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 408 SER Chi-restraints excluded: chain R residue 444 THR Chi-restraints excluded: chain R residue 484 SER Chi-restraints excluded: chain R residue 551 SER Chi-restraints excluded: chain R residue 588 ASN Chi-restraints excluded: chain R residue 758 ASN Chi-restraints excluded: chain R residue 815 PHE Chi-restraints excluded: chain R residue 837 TYR Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 945 LEU Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1068 ILE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1219 VAL Chi-restraints excluded: chain R residue 1277 VAL Chi-restraints excluded: chain R residue 1286 PHE Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1437 LEU Chi-restraints excluded: chain R residue 1495 THR Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1510 ASP Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 373 ARG Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain V residue 303 GLU Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 383 LYS Chi-restraints excluded: chain V residue 401 ILE Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 398 ILE Chi-restraints excluded: chain W residue 443 LEU Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain Z residue 20 LYS Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 571 LEU Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 732 TRP Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1543 optimal weight: 0.0050 chunk 1174 optimal weight: 9.9990 chunk 810 optimal weight: 0.5980 chunk 172 optimal weight: 50.0000 chunk 745 optimal weight: 6.9990 chunk 1048 optimal weight: 30.0000 chunk 1567 optimal weight: 5.9990 chunk 1659 optimal weight: 5.9990 chunk 819 optimal weight: 9.9990 chunk 1485 optimal weight: 6.9990 chunk 447 optimal weight: 0.2980 overall best weight: 2.5798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 117 ASN ** D 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 165 ASN E 600 ASN ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 983 ASN E1088 ASN E1140 GLN E1232 HIS ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1613 ASN ** F 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 506 ASN ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 817 ASN ** F1288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1293 ASN F1299 ASN ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 324 GLN J 328 GLN J 374 GLN K 337 GLN ** K 503 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 756 ASN ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 733 GLN ** N 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 295 ASN N 463 GLN N 658 ASN ** N 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 117 ASN ** P 449 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1086 ASN ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 600 ASN ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 983 ASN ** Q1041 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1613 ASN ** R 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 137 ASN ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 506 ASN ** R 518 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 903 ASN ** R 940 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1021 HIS ** R1288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1293 ASN R1299 ASN ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 695 GLN ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 324 GLN V 328 GLN V 374 GLN V 399 ASN ** W 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 380 HIS Z 463 GLN Z 626 GLN Z 658 ASN ** Z 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3951 moved from start: 0.4544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.086 136080 Z= 0.246 Angle : 0.740 16.603 184512 Z= 0.384 Chirality : 0.044 0.289 21764 Planarity : 0.005 0.157 23618 Dihedral : 6.685 75.149 18438 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 16.93 Ramachandran Plot: Outliers : 0.42 % Allowed : 9.02 % Favored : 90.56 % Rotamer: Outliers : 3.98 % Allowed : 17.04 % Favored : 78.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.50 % Twisted General : 0.02 % 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: -1.15 (0.06), residues: 17165 helix: 0.26 (0.05), residues: 10161 sheet: 0.09 (0.18), residues: 738 loop : -2.61 (0.08), residues: 6266 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP P1450 HIS 0.015 0.001 HIS M 439 PHE 0.039 0.002 PHE E 718 TYR 0.037 0.002 TYR R1406 ARG 0.010 0.001 ARG F 188 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1633 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 576 poor density : 1057 time to evaluate : 11.015 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: 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: 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: 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: A 54 PHE cc_start: 0.0083 (OUTLIER) cc_final: -0.0254 (t80) REVERT: A 205 ASN cc_start: -0.1262 (OUTLIER) cc_final: -0.2405 (m110) REVERT: A 739 MET cc_start: -0.3624 (ptp) cc_final: -0.4909 (mmm) REVERT: A 819 MET cc_start: -0.1074 (mtt) cc_final: -0.2214 (ttt) REVERT: D 374 LYS cc_start: 0.7610 (tptt) cc_final: 0.7381 (tttt) REVERT: D 769 ARG cc_start: 0.6023 (mtm-85) cc_final: 0.5237 (tpt-90) REVERT: D 896 MET cc_start: 0.3039 (tpp) cc_final: 0.1522 (ptm) REVERT: D 1488 VAL cc_start: 0.4147 (t) cc_final: 0.3471 (p) REVERT: E 55 LEU cc_start: 0.4561 (OUTLIER) cc_final: 0.4321 (tp) REVERT: E 230 THR cc_start: 0.4772 (OUTLIER) cc_final: 0.4397 (p) REVERT: E 290 MET cc_start: 0.6334 (mmm) cc_final: 0.5822 (mtt) REVERT: E 349 PHE cc_start: 0.3821 (m-10) cc_final: 0.3550 (m-10) REVERT: E 424 LYS cc_start: 0.6180 (ptpt) cc_final: 0.5487 (mtmm) REVERT: E 617 TYR cc_start: 0.5283 (m-10) cc_final: 0.5067 (m-80) REVERT: E 650 ASP cc_start: 0.7140 (OUTLIER) cc_final: 0.6660 (t70) REVERT: E 771 LEU cc_start: 0.6301 (OUTLIER) cc_final: 0.5361 (mt) REVERT: E 780 HIS cc_start: 0.7037 (OUTLIER) cc_final: 0.6576 (t70) REVERT: E 1560 MET cc_start: 0.3627 (tpp) cc_final: 0.3149 (tpp) REVERT: F 933 ASP cc_start: 0.6973 (p0) cc_final: 0.6751 (p0) REVERT: F 969 PHE cc_start: 0.6733 (OUTLIER) cc_final: 0.6411 (m-80) REVERT: F 1052 LEU cc_start: 0.6975 (OUTLIER) cc_final: 0.5931 (tt) REVERT: F 1142 GLU cc_start: 0.2716 (OUTLIER) cc_final: 0.2063 (mt-10) REVERT: F 1160 TYR cc_start: 0.4415 (OUTLIER) cc_final: 0.2872 (t80) REVERT: F 1195 PHE cc_start: 0.3729 (OUTLIER) cc_final: 0.1905 (t80) REVERT: F 1382 TYR cc_start: 0.4316 (t80) cc_final: 0.3868 (t80) REVERT: F 1431 ARG cc_start: 0.4657 (OUTLIER) cc_final: 0.3278 (tpp-160) REVERT: H 392 LEU cc_start: 0.2606 (OUTLIER) cc_final: 0.2292 (tp) REVERT: I 788 ASP cc_start: 0.3712 (OUTLIER) cc_final: 0.3198 (m-30) REVERT: J 411 ASN cc_start: 0.2095 (OUTLIER) cc_final: 0.1695 (p0) REVERT: J 436 LEU cc_start: 0.4271 (OUTLIER) cc_final: 0.3995 (mp) REVERT: K 333 GLU cc_start: 0.6740 (pm20) cc_final: 0.5614 (tp30) REVERT: K 339 MET cc_start: 0.5864 (ttt) cc_final: 0.5203 (ptt) REVERT: K 351 GLN cc_start: 0.1497 (mm-40) cc_final: 0.0855 (mm110) REVERT: K 398 ILE cc_start: 0.0913 (OUTLIER) cc_final: 0.0459 (tp) REVERT: K 443 LEU cc_start: 0.4124 (OUTLIER) cc_final: 0.3851 (tp) REVERT: M 205 ASN cc_start: -0.1176 (OUTLIER) cc_final: -0.2012 (m110) REVERT: M 739 MET cc_start: -0.3836 (ptp) cc_final: -0.5053 (mmm) REVERT: M 785 MET cc_start: 0.0034 (ptm) cc_final: -0.3224 (mmm) REVERT: M 819 MET cc_start: -0.1777 (mtt) cc_final: -0.2566 (ttt) REVERT: N 84 ASP cc_start: 0.6095 (OUTLIER) cc_final: 0.5817 (t0) REVERT: N 123 MET cc_start: 0.4569 (tmm) cc_final: 0.4307 (tmm) REVERT: N 305 ILE cc_start: 0.6397 (OUTLIER) cc_final: 0.6105 (mt) REVERT: N 441 MET cc_start: 0.4292 (mmp) cc_final: 0.3847 (mmp) REVERT: N 758 GLN cc_start: 0.0167 (OUTLIER) cc_final: -0.0487 (tm-30) REVERT: N 784 ASN cc_start: 0.6745 (m110) cc_final: 0.6363 (m-40) REVERT: O 650 LYS cc_start: 0.4101 (tptt) cc_final: 0.3045 (tppt) REVERT: P 769 ARG cc_start: 0.5877 (mtm-85) cc_final: 0.5281 (tpt-90) REVERT: P 896 MET cc_start: 0.3247 (tpp) cc_final: 0.1382 (tmm) REVERT: Q 22 MET cc_start: 0.3885 (mmt) cc_final: 0.3492 (mmt) REVERT: Q 230 THR cc_start: 0.4826 (OUTLIER) cc_final: 0.4380 (p) REVERT: Q 290 MET cc_start: 0.6011 (mmm) cc_final: 0.5324 (mtt) REVERT: Q 349 PHE cc_start: 0.3831 (m-10) cc_final: 0.3562 (m-10) REVERT: Q 424 LYS cc_start: 0.6290 (ptpt) cc_final: 0.5473 (mtmm) REVERT: Q 617 TYR cc_start: 0.5330 (m-10) cc_final: 0.5090 (m-80) REVERT: Q 650 ASP cc_start: 0.6951 (OUTLIER) cc_final: 0.6506 (t70) REVERT: Q 762 LEU cc_start: 0.7789 (OUTLIER) cc_final: 0.7587 (tp) REVERT: Q 771 LEU cc_start: 0.6335 (OUTLIER) cc_final: 0.5376 (mt) REVERT: Q 780 HIS cc_start: 0.7143 (OUTLIER) cc_final: 0.6694 (t70) REVERT: Q 1016 LEU cc_start: 0.6169 (OUTLIER) cc_final: 0.5946 (tp) REVERT: Q 1560 MET cc_start: 0.3360 (tpp) cc_final: 0.2846 (tpp) REVERT: R 397 MET cc_start: 0.3570 (pmm) cc_final: 0.3103 (pmm) REVERT: R 409 MET cc_start: 0.1686 (tmm) cc_final: 0.0893 (tmm) REVERT: R 1052 LEU cc_start: 0.6995 (OUTLIER) cc_final: 0.5895 (tt) REVERT: R 1142 GLU cc_start: 0.2730 (OUTLIER) cc_final: 0.1909 (mt-10) REVERT: R 1160 TYR cc_start: 0.4626 (OUTLIER) cc_final: 0.3133 (t80) REVERT: R 1195 PHE cc_start: 0.3715 (OUTLIER) cc_final: 0.1839 (t80) REVERT: R 1382 TYR cc_start: 0.4346 (t80) cc_final: 0.3931 (t80) REVERT: R 1417 LEU cc_start: 0.4919 (OUTLIER) cc_final: 0.4623 (pp) REVERT: R 1431 ARG cc_start: 0.4451 (OUTLIER) cc_final: 0.3158 (tpp-160) REVERT: S 374 GLN cc_start: 0.6706 (OUTLIER) cc_final: 0.6499 (pm20) REVERT: T 392 LEU cc_start: 0.2618 (OUTLIER) cc_final: 0.2225 (tp) REVERT: U 788 ASP cc_start: 0.3625 (OUTLIER) cc_final: 0.3178 (m-30) REVERT: V 411 ASN cc_start: 0.2701 (OUTLIER) cc_final: 0.2272 (p0) REVERT: Z 305 ILE cc_start: 0.6439 (OUTLIER) cc_final: 0.6090 (mt) REVERT: Z 633 GLU cc_start: 0.6919 (tm-30) cc_final: 0.6630 (tm-30) REVERT: Z 758 GLN cc_start: 0.0208 (OUTLIER) cc_final: -0.0462 (tm-30) REVERT: Z 784 ASN cc_start: 0.6743 (m110) cc_final: 0.6338 (m-40) outliers start: 576 outliers final: 302 residues processed: 1515 average time/residue: 1.0561 time to fit residues: 2879.0904 Evaluate side-chains 1222 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 343 poor density : 879 time to evaluate : 10.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 54 PHE Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 116 LYS Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 715 MET Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain C residue 1252 ASP Chi-restraints excluded: chain D residue 169 THR Chi-restraints excluded: chain D residue 276 HIS Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 745 ILE Chi-restraints excluded: chain D residue 919 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 110 LEU Chi-restraints excluded: chain E residue 111 HIS Chi-restraints excluded: chain E residue 187 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 261 ILE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 331 TYR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 573 LEU Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 VAL Chi-restraints excluded: chain E residue 606 THR Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 650 ASP Chi-restraints excluded: chain E residue 652 THR Chi-restraints excluded: chain E residue 654 ILE Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 671 LEU Chi-restraints excluded: chain E residue 706 THR Chi-restraints excluded: chain E residue 714 LEU Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 753 TYR Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 778 VAL Chi-restraints excluded: chain E residue 780 HIS Chi-restraints excluded: chain E residue 785 ILE Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 830 THR Chi-restraints excluded: chain E residue 885 VAL Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1012 VAL Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1074 LEU Chi-restraints excluded: chain E residue 1094 SER Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1167 LEU Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1408 LEU Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain E residue 1445 THR Chi-restraints excluded: chain E residue 1450 LEU Chi-restraints excluded: chain E residue 1507 LEU Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain E residue 1602 LEU Chi-restraints excluded: chain F residue 193 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 590 ILE Chi-restraints excluded: chain F residue 634 VAL Chi-restraints excluded: chain F residue 685 LEU Chi-restraints excluded: chain F residue 815 PHE Chi-restraints excluded: chain F residue 837 TYR Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 969 PHE Chi-restraints excluded: chain F residue 982 PHE Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1001 GLU Chi-restraints excluded: chain F residue 1018 THR Chi-restraints excluded: chain F residue 1052 LEU Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1219 VAL Chi-restraints excluded: chain F residue 1259 SER Chi-restraints excluded: chain F residue 1277 VAL Chi-restraints excluded: chain F residue 1303 LEU Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1363 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1431 ARG Chi-restraints excluded: chain F residue 1437 LEU Chi-restraints excluded: chain F residue 1495 THR Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1510 ASP Chi-restraints excluded: chain F residue 1615 MET Chi-restraints excluded: chain G residue 288 VAL Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 440 VAL Chi-restraints excluded: chain H residue 288 ILE Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain H residue 392 LEU Chi-restraints excluded: chain I residue 758 LEU Chi-restraints excluded: chain I residue 765 LEU Chi-restraints excluded: chain I residue 788 ASP Chi-restraints excluded: chain J residue 344 LEU Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 377 ILE Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 415 THR Chi-restraints excluded: chain J residue 436 LEU Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 443 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain L residue 647 GLN Chi-restraints excluded: chain L residue 751 LEU Chi-restraints excluded: chain L residue 760 SER Chi-restraints excluded: chain L residue 795 LYS Chi-restraints excluded: chain L residue 802 ASP Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 116 LYS Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 205 ASN Chi-restraints excluded: chain M residue 715 MET Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 124 SER Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 143 ASN Chi-restraints excluded: chain N residue 262 SER Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 501 MET Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 732 TRP Chi-restraints excluded: chain N residue 758 GLN Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 795 MET Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain O residue 1244 SER Chi-restraints excluded: chain O residue 1252 ASP Chi-restraints excluded: chain P residue 276 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 565 VAL Chi-restraints excluded: chain P residue 667 LEU Chi-restraints excluded: chain P residue 745 ILE Chi-restraints excluded: chain P residue 919 VAL Chi-restraints excluded: chain P residue 1039 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1451 LEU Chi-restraints excluded: chain Q residue 111 HIS Chi-restraints excluded: chain Q residue 155 ILE Chi-restraints excluded: chain Q residue 187 PHE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 230 THR Chi-restraints excluded: chain Q residue 263 SER Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 321 ILE Chi-restraints excluded: chain Q residue 324 SER Chi-restraints excluded: chain Q residue 331 TYR Chi-restraints excluded: chain Q residue 386 SER Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 573 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 VAL Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 650 ASP Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 654 ILE Chi-restraints excluded: chain Q residue 665 THR Chi-restraints excluded: chain Q residue 671 LEU Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 753 TYR Chi-restraints excluded: chain Q residue 762 LEU Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 778 VAL Chi-restraints excluded: chain Q residue 780 HIS Chi-restraints excluded: chain Q residue 782 VAL Chi-restraints excluded: chain Q residue 785 ILE Chi-restraints excluded: chain Q residue 802 LEU Chi-restraints excluded: chain Q residue 809 PRO Chi-restraints excluded: chain Q residue 830 THR Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 885 VAL Chi-restraints excluded: chain Q residue 939 LEU Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1012 VAL Chi-restraints excluded: chain Q residue 1016 LEU Chi-restraints excluded: chain Q residue 1028 THR Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1074 LEU Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1139 LEU Chi-restraints excluded: chain Q residue 1197 VAL Chi-restraints excluded: chain Q residue 1213 THR Chi-restraints excluded: chain Q residue 1408 LEU Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain Q residue 1445 THR Chi-restraints excluded: chain Q residue 1450 LEU Chi-restraints excluded: chain Q residue 1507 LEU Chi-restraints excluded: chain Q residue 1530 LYS Chi-restraints excluded: chain Q residue 1602 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 590 ILE Chi-restraints excluded: chain R residue 634 VAL Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 815 PHE Chi-restraints excluded: chain R residue 837 TYR Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 945 LEU Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 982 PHE Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1001 GLU Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1056 LEU Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1219 VAL Chi-restraints excluded: chain R residue 1259 SER Chi-restraints excluded: chain R residue 1277 VAL Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1417 LEU Chi-restraints excluded: chain R residue 1431 ARG Chi-restraints excluded: chain R residue 1437 LEU Chi-restraints excluded: chain R residue 1484 ARG Chi-restraints excluded: chain R residue 1495 THR Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain S residue 288 VAL Chi-restraints excluded: chain S residue 374 GLN Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 288 ILE Chi-restraints excluded: chain T residue 392 LEU Chi-restraints excluded: chain T residue 529 LYS Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain U residue 765 LEU Chi-restraints excluded: chain U residue 788 ASP Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 401 ILE Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain V residue 415 THR Chi-restraints excluded: chain X residue 647 GLN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain X residue 759 SER Chi-restraints excluded: chain X residue 802 ASP Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 571 LEU Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 758 GLN Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1382 optimal weight: 6.9990 chunk 942 optimal weight: 7.9990 chunk 24 optimal weight: 30.0000 chunk 1235 optimal weight: 0.9990 chunk 684 optimal weight: 0.0070 chunk 1416 optimal weight: 0.0170 chunk 1147 optimal weight: 10.0000 chunk 1 optimal weight: 6.9990 chunk 847 optimal weight: 10.0000 chunk 1489 optimal weight: 2.9990 chunk 418 optimal weight: 0.9990 overall best weight: 1.0042 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 784 ASN D 117 ASN ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 600 ASN ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 944 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 724 ASN F 919 ASN F1288 ASN F1293 ASN F1465 GLN ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 377 ASN ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 810 ASN ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 324 GLN K 503 ASN L 647 GLN L 756 ASN ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 705 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 914 GLN P 117 ASN P 788 HIS ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 165 ASN ** Q 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 944 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1232 HIS ** Q1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1558 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 940 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1021 HIS R1288 ASN R1293 ASN R1465 GLN ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 810 ASN ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 324 GLN V 399 ASN ** X 647 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 658 ASN Z 705 GLN ** Z 758 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3864 moved from start: 0.4900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 136080 Z= 0.174 Angle : 0.680 16.077 184512 Z= 0.347 Chirality : 0.042 0.296 21764 Planarity : 0.005 0.153 23618 Dihedral : 6.279 77.691 18417 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 14.53 Ramachandran Plot: Outliers : 0.36 % Allowed : 8.26 % Favored : 91.39 % Rotamer: Outliers : 3.25 % Allowed : 18.45 % Favored : 78.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.00 % 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: -0.83 (0.06), residues: 17165 helix: 0.53 (0.05), residues: 10189 sheet: 0.14 (0.19), residues: 724 loop : -2.50 (0.08), residues: 6252 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP N 437 HIS 0.008 0.001 HIS I 688 PHE 0.052 0.002 PHE R 547 TYR 0.039 0.001 TYR P 771 ARG 0.009 0.000 ARG R 188 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1492 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 1022 time to evaluate : 10.994 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 54 PHE cc_start: 0.0281 (OUTLIER) cc_final: 0.0046 (t80) REVERT: A 119 GLU cc_start: 0.0606 (OUTLIER) cc_final: -0.0750 (tt0) REVERT: A 739 MET cc_start: -0.3602 (ptp) cc_final: -0.4976 (mmm) REVERT: A 814 MET cc_start: -0.0334 (mtm) cc_final: -0.0599 (mtm) REVERT: A 819 MET cc_start: -0.2098 (mtt) cc_final: -0.2777 (ttt) REVERT: C 650 LYS cc_start: 0.5055 (tptt) cc_final: 0.3563 (tppt) REVERT: C 953 ILE cc_start: -0.0711 (OUTLIER) cc_final: -0.1008 (tt) REVERT: D 493 PHE cc_start: 0.6593 (p90) cc_final: 0.6233 (m-80) REVERT: D 769 ARG cc_start: 0.6057 (mtm-85) cc_final: 0.5412 (tpt-90) REVERT: D 896 MET cc_start: 0.3103 (tpp) cc_final: 0.1242 (tmm) REVERT: D 1488 VAL cc_start: 0.3996 (t) cc_final: 0.3337 (p) REVERT: E 55 LEU cc_start: 0.4336 (OUTLIER) cc_final: 0.4054 (tp) REVERT: E 101 PHE cc_start: 0.4173 (OUTLIER) cc_final: 0.3905 (m-80) REVERT: E 230 THR cc_start: 0.4016 (OUTLIER) cc_final: 0.3515 (p) REVERT: E 386 SER cc_start: 0.6116 (p) cc_final: 0.5452 (p) REVERT: E 617 TYR cc_start: 0.5207 (m-10) cc_final: 0.5001 (m-80) REVERT: E 650 ASP cc_start: 0.6856 (OUTLIER) cc_final: 0.6541 (t0) REVERT: E 804 GLN cc_start: 0.5708 (mt0) cc_final: 0.5334 (tp-100) REVERT: E 848 MET cc_start: 0.6417 (mmp) cc_final: 0.5438 (mmt) REVERT: E 1160 ILE cc_start: 0.4900 (OUTLIER) cc_final: 0.4536 (mt) REVERT: E 1266 LYS cc_start: 0.3933 (OUTLIER) cc_final: 0.3126 (ttpp) REVERT: E 1560 MET cc_start: 0.3256 (tpp) cc_final: 0.2915 (tpp) REVERT: F 200 LEU cc_start: 0.3116 (OUTLIER) cc_final: 0.2916 (mm) REVERT: F 338 MET cc_start: 0.3724 (tpt) cc_final: 0.3507 (mmm) REVERT: F 965 LEU cc_start: 0.6326 (OUTLIER) cc_final: 0.5968 (mm) REVERT: F 1139 ILE cc_start: 0.4528 (OUTLIER) cc_final: 0.4059 (mp) REVERT: F 1142 GLU cc_start: 0.2076 (OUTLIER) cc_final: 0.1675 (tt0) REVERT: F 1160 TYR cc_start: 0.4344 (OUTLIER) cc_final: 0.2930 (t80) REVERT: F 1195 PHE cc_start: 0.3481 (OUTLIER) cc_final: 0.1996 (t80) REVERT: G 335 SER cc_start: 0.6246 (m) cc_final: 0.5964 (p) REVERT: H 392 LEU cc_start: 0.2541 (OUTLIER) cc_final: 0.2118 (tp) REVERT: H 529 LYS cc_start: 0.4643 (tppt) cc_final: 0.4381 (tppt) REVERT: J 411 ASN cc_start: 0.2243 (OUTLIER) cc_final: 0.1876 (p0) REVERT: K 333 GLU cc_start: 0.7000 (pm20) cc_final: 0.5861 (tp30) REVERT: K 339 MET cc_start: 0.5529 (ttt) cc_final: 0.4959 (ptt) REVERT: K 351 GLN cc_start: 0.1494 (mm-40) cc_final: 0.0819 (mm110) REVERT: K 443 LEU cc_start: 0.4160 (OUTLIER) cc_final: 0.3853 (mt) REVERT: M 54 PHE cc_start: -0.0679 (OUTLIER) cc_final: -0.1261 (t80) REVERT: M 462 PHE cc_start: -0.1841 (t80) cc_final: -0.2718 (t80) REVERT: M 739 MET cc_start: -0.3566 (ptp) cc_final: -0.4999 (mmm) REVERT: M 785 MET cc_start: 0.0077 (ptm) cc_final: -0.3242 (mmm) REVERT: M 819 MET cc_start: -0.1513 (mtt) cc_final: -0.2312 (ttt) REVERT: N 123 MET cc_start: 0.4696 (tmm) cc_final: 0.4073 (tmm) REVERT: N 126 GLU cc_start: 0.6810 (mm-30) cc_final: 0.5963 (pp20) REVERT: N 305 ILE cc_start: 0.6391 (OUTLIER) cc_final: 0.6101 (mt) REVERT: N 393 GLU cc_start: 0.6217 (OUTLIER) cc_final: 0.5433 (tm-30) REVERT: N 441 MET cc_start: 0.4333 (mmp) cc_final: 0.3985 (mmp) REVERT: N 784 ASN cc_start: 0.6479 (m110) cc_final: 0.6162 (m-40) REVERT: O 650 LYS cc_start: 0.4203 (tptt) cc_final: 0.3207 (tppt) REVERT: P 769 ARG cc_start: 0.5912 (mtm-85) cc_final: 0.5299 (tpt-90) REVERT: P 896 MET cc_start: 0.3295 (tpp) cc_final: 0.1398 (tmm) REVERT: Q 22 MET cc_start: 0.3512 (mmt) cc_final: 0.3119 (mmt) REVERT: Q 101 PHE cc_start: 0.4215 (OUTLIER) cc_final: 0.3874 (m-80) REVERT: Q 230 THR cc_start: 0.4365 (OUTLIER) cc_final: 0.3921 (p) REVERT: Q 386 SER cc_start: 0.6191 (p) cc_final: 0.5540 (p) REVERT: Q 650 ASP cc_start: 0.6955 (OUTLIER) cc_final: 0.6465 (t0) REVERT: Q 780 HIS cc_start: 0.7000 (OUTLIER) cc_final: 0.6422 (t70) REVERT: Q 804 GLN cc_start: 0.5733 (mt0) cc_final: 0.5364 (tp-100) REVERT: Q 1160 ILE cc_start: 0.4341 (OUTLIER) cc_final: 0.4120 (mt) REVERT: Q 1266 LYS cc_start: 0.3519 (OUTLIER) cc_final: 0.2929 (ttpp) REVERT: Q 1560 MET cc_start: 0.3342 (tpp) cc_final: 0.2986 (tpp) REVERT: R 200 LEU cc_start: 0.3338 (OUTLIER) cc_final: 0.3131 (mm) REVERT: R 338 MET cc_start: 0.3738 (tpt) cc_final: 0.3518 (mmm) REVERT: R 409 MET cc_start: 0.1247 (tmm) cc_final: 0.0649 (tmm) REVERT: R 1139 ILE cc_start: 0.4535 (OUTLIER) cc_final: 0.4045 (mp) REVERT: R 1142 GLU cc_start: 0.2086 (OUTLIER) cc_final: 0.1668 (tt0) REVERT: R 1160 TYR cc_start: 0.4820 (OUTLIER) cc_final: 0.3422 (t80) REVERT: R 1195 PHE cc_start: 0.3499 (OUTLIER) cc_final: 0.1955 (t80) REVERT: S 335 SER cc_start: 0.5722 (m) cc_final: 0.5431 (p) REVERT: V 411 ASN cc_start: 0.2852 (OUTLIER) cc_final: 0.2447 (p0) REVERT: W 333 GLU cc_start: 0.6793 (pm20) cc_final: 0.5347 (tp30) REVERT: Z 305 ILE cc_start: 0.6425 (OUTLIER) cc_final: 0.6073 (mt) REVERT: Z 393 GLU cc_start: 0.6329 (OUTLIER) cc_final: 0.5384 (tm-30) REVERT: Z 633 GLU cc_start: 0.6800 (tm-30) cc_final: 0.6460 (tm-30) REVERT: Z 784 ASN cc_start: 0.6444 (m110) cc_final: 0.6159 (m-40) outliers start: 470 outliers final: 269 residues processed: 1398 average time/residue: 1.0517 time to fit residues: 2657.4742 Evaluate side-chains 1198 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 304 poor density : 894 time to evaluate : 10.862 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 54 PHE Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 715 MET Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 795 MET Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 953 ILE Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain C residue 1252 ASP Chi-restraints excluded: chain D residue 169 THR Chi-restraints excluded: chain D residue 276 HIS Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 919 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1301 ILE Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 55 LEU Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 187 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 324 SER Chi-restraints excluded: chain E residue 331 TYR Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 600 ASN Chi-restraints excluded: chain E residue 602 VAL Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 650 ASP Chi-restraints excluded: chain E residue 704 ASP Chi-restraints excluded: chain E residue 728 ILE Chi-restraints excluded: chain E residue 743 ILE Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 802 LEU Chi-restraints excluded: chain E residue 885 VAL Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1024 LEU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1074 LEU Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1160 ILE Chi-restraints excluded: chain E residue 1167 LEU Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1210 LEU Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1266 LYS Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain E residue 1598 LEU Chi-restraints excluded: chain E residue 1602 LEU Chi-restraints excluded: chain F residue 36 ASN Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 193 LEU Chi-restraints excluded: chain F residue 200 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 216 LEU Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 433 SER Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 720 HIS Chi-restraints excluded: chain F residue 758 ASN Chi-restraints excluded: chain F residue 789 CYS Chi-restraints excluded: chain F residue 815 PHE Chi-restraints excluded: chain F residue 837 TYR Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 965 LEU Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1138 PHE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1182 ASN Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1206 ILE Chi-restraints excluded: chain F residue 1219 VAL Chi-restraints excluded: chain F residue 1259 SER Chi-restraints excluded: chain F residue 1286 PHE Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1434 SER Chi-restraints excluded: chain F residue 1437 LEU Chi-restraints excluded: chain F residue 1495 THR Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain G residue 288 VAL Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 415 THR Chi-restraints excluded: chain G residue 440 VAL Chi-restraints excluded: chain H residue 288 ILE Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain H residue 392 LEU Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 385 GLN Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 443 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain K residue 536 LYS Chi-restraints excluded: chain L residue 751 LEU Chi-restraints excluded: chain L residue 761 ASN Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 715 MET Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 262 SER Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 393 GLU Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 163 MET Chi-restraints excluded: chain O residue 307 SER Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 795 MET Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain O residue 1252 ASP Chi-restraints excluded: chain P residue 276 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 565 VAL Chi-restraints excluded: chain P residue 798 VAL Chi-restraints excluded: chain P residue 919 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1301 ILE Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1408 VAL Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 101 PHE Chi-restraints excluded: chain Q residue 110 LEU Chi-restraints excluded: chain Q residue 187 PHE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 230 THR Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 321 ILE Chi-restraints excluded: chain Q residue 331 TYR Chi-restraints excluded: chain Q residue 368 ILE Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 650 ASP Chi-restraints excluded: chain Q residue 704 ASP Chi-restraints excluded: chain Q residue 728 ILE Chi-restraints excluded: chain Q residue 743 ILE Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 780 HIS Chi-restraints excluded: chain Q residue 785 ILE Chi-restraints excluded: chain Q residue 802 LEU Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 885 VAL Chi-restraints excluded: chain Q residue 908 VAL Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1024 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1074 LEU Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1160 ILE Chi-restraints excluded: chain Q residue 1266 LYS Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain Q residue 1450 LEU Chi-restraints excluded: chain Q residue 1598 LEU Chi-restraints excluded: chain Q residue 1602 LEU Chi-restraints excluded: chain R residue 36 ASN Chi-restraints excluded: chain R residue 37 LEU Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 216 LEU Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 720 HIS Chi-restraints excluded: chain R residue 758 ASN Chi-restraints excluded: chain R residue 815 PHE Chi-restraints excluded: chain R residue 837 TYR Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 940 ASN Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 982 PHE Chi-restraints excluded: chain R residue 986 LEU Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1138 PHE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1182 ASN Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1206 ILE Chi-restraints excluded: chain R residue 1219 VAL Chi-restraints excluded: chain R residue 1259 SER Chi-restraints excluded: chain R residue 1286 PHE Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1437 LEU Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1528 VAL Chi-restraints excluded: chain R residue 1615 MET Chi-restraints excluded: chain R residue 1647 ARG Chi-restraints excluded: chain S residue 288 VAL Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 288 ILE Chi-restraints excluded: chain T residue 314 ASN Chi-restraints excluded: chain T residue 529 LYS Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 385 GLN Chi-restraints excluded: chain W residue 466 LEU Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 647 GLN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain X residue 761 ASN Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 262 SER Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 393 GLU Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 559 LEU Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 571 LEU Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 732 TRP Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 558 optimal weight: 40.0000 chunk 1494 optimal weight: 0.9990 chunk 328 optimal weight: 3.9990 chunk 974 optimal weight: 6.9990 chunk 409 optimal weight: 2.9990 chunk 1661 optimal weight: 7.9990 chunk 1379 optimal weight: 0.9990 chunk 769 optimal weight: 6.9990 chunk 138 optimal weight: 6.9990 chunk 549 optimal weight: 0.9980 chunk 872 optimal weight: 10.0000 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 130 ASN A 464 ASN A 808 ASN ** C 914 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1380 GLN D 117 ASN ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 788 HIS E 999 GLN ** E1127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1143 GLN ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1497 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 426 GLN ** F 518 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 724 ASN F1428 GLN ** F1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 293 HIS ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 362 ASN ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 117 ASN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 600 ASN ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 788 HIS Q 944 GLN Q1143 GLN Q1237 ASN ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1558 GLN ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 426 GLN ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 602 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 940 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 293 HIS ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 365 GLN ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 362 ASN X 647 GLN X 774 ASN ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 705 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4001 moved from start: 0.5366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.099 136080 Z= 0.206 Angle : 0.688 15.195 184512 Z= 0.353 Chirality : 0.043 0.282 21764 Planarity : 0.005 0.153 23618 Dihedral : 6.144 78.361 18411 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.37 % Allowed : 8.50 % Favored : 91.13 % Rotamer: Outliers : 3.40 % Allowed : 19.18 % Favored : 77.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.00 % 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: -0.71 (0.06), residues: 17165 helix: 0.65 (0.05), residues: 10178 sheet: 0.19 (0.19), residues: 718 loop : -2.49 (0.08), residues: 6269 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP N 437 HIS 0.012 0.001 HIS I 688 PHE 0.030 0.002 PHE E 171 TYR 0.033 0.002 TYR R1406 ARG 0.009 0.000 ARG U 702 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1476 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 491 poor density : 985 time to evaluate : 11.081 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: 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: 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: symmetry clash revert: symmetry clash REVERT: A 119 GLU cc_start: 0.0745 (OUTLIER) cc_final: -0.1396 (tt0) REVERT: A 205 ASN cc_start: -0.0675 (OUTLIER) cc_final: -0.2606 (m110) REVERT: A 739 MET cc_start: -0.3476 (ptp) cc_final: -0.4885 (mmm) REVERT: A 819 MET cc_start: -0.1850 (mtt) cc_final: -0.2346 (ttt) REVERT: C 953 ILE cc_start: -0.0741 (OUTLIER) cc_final: -0.1032 (tt) REVERT: D 173 MET cc_start: 0.3212 (mpp) cc_final: 0.2520 (mmt) REVERT: D 493 PHE cc_start: 0.6658 (p90) cc_final: 0.6290 (m-80) REVERT: D 769 ARG cc_start: 0.6104 (mtm-85) cc_final: 0.5405 (tpt-90) REVERT: D 896 MET cc_start: 0.3164 (tpp) cc_final: 0.1277 (tmm) REVERT: E 101 PHE cc_start: 0.4149 (OUTLIER) cc_final: 0.3935 (m-80) REVERT: E 230 THR cc_start: 0.4462 (OUTLIER) cc_final: 0.4082 (p) REVERT: E 290 MET cc_start: 0.6502 (mmm) cc_final: 0.5083 (mtt) REVERT: E 457 LEU cc_start: 0.5220 (OUTLIER) cc_final: 0.4913 (tt) REVERT: E 650 ASP cc_start: 0.6918 (OUTLIER) cc_final: 0.6551 (t0) REVERT: E 780 HIS cc_start: 0.7184 (OUTLIER) cc_final: 0.6491 (t70) REVERT: E 804 GLN cc_start: 0.5701 (mt0) cc_final: 0.5375 (tp-100) REVERT: E 844 TYR cc_start: 0.8943 (OUTLIER) cc_final: 0.7979 (t80) REVERT: E 945 ASP cc_start: 0.5036 (p0) cc_final: 0.4824 (p0) REVERT: E 1016 LEU cc_start: 0.6066 (OUTLIER) cc_final: 0.5736 (tp) REVERT: E 1160 ILE cc_start: 0.5612 (OUTLIER) cc_final: 0.5195 (mt) REVERT: E 1266 LYS cc_start: 0.3539 (OUTLIER) cc_final: 0.2817 (ttpp) REVERT: E 1560 MET cc_start: 0.4045 (tpp) cc_final: 0.3837 (tpp) REVERT: F 200 LEU cc_start: 0.3158 (OUTLIER) cc_final: 0.2891 (mm) REVERT: F 529 MET cc_start: 0.3256 (ttt) cc_final: 0.2950 (ttp) REVERT: F 1139 ILE cc_start: 0.4743 (OUTLIER) cc_final: 0.4296 (mp) REVERT: F 1142 GLU cc_start: 0.2356 (OUTLIER) cc_final: 0.1399 (tt0) REVERT: F 1160 TYR cc_start: 0.4619 (OUTLIER) cc_final: 0.3151 (t80) REVERT: F 1195 PHE cc_start: 0.4453 (OUTLIER) cc_final: 0.2483 (t80) REVERT: F 1382 TYR cc_start: 0.4455 (t80) cc_final: 0.3791 (t80) REVERT: G 335 SER cc_start: 0.5950 (m) cc_final: 0.5682 (p) REVERT: K 333 GLU cc_start: 0.7054 (pm20) cc_final: 0.6089 (tp30) REVERT: K 339 MET cc_start: 0.5312 (ttt) cc_final: 0.5048 (ptt) REVERT: K 351 GLN cc_start: 0.1826 (mm-40) cc_final: 0.0913 (mm110) REVERT: M 54 PHE cc_start: -0.0662 (OUTLIER) cc_final: -0.1219 (t80) REVERT: M 205 ASN cc_start: -0.1393 (OUTLIER) cc_final: -0.2331 (m110) REVERT: M 367 PHE cc_start: 0.2894 (t80) cc_final: 0.2533 (t80) REVERT: M 462 PHE cc_start: -0.2097 (t80) cc_final: -0.2721 (t80) REVERT: M 739 MET cc_start: -0.3561 (ptp) cc_final: -0.4955 (mmm) REVERT: M 785 MET cc_start: 0.0164 (ptm) cc_final: -0.3211 (mmm) REVERT: M 814 MET cc_start: 0.0046 (mtm) cc_final: -0.1364 (mmt) REVERT: M 819 MET cc_start: -0.1579 (mtt) cc_final: -0.2374 (ttt) REVERT: N 84 ASP cc_start: 0.6225 (OUTLIER) cc_final: 0.5698 (t70) REVERT: N 305 ILE cc_start: 0.6500 (OUTLIER) cc_final: 0.6178 (mt) REVERT: N 393 GLU cc_start: 0.6291 (OUTLIER) cc_final: 0.5385 (tm-30) REVERT: N 784 ASN cc_start: 0.6289 (m110) cc_final: 0.5990 (m-40) REVERT: P 391 MET cc_start: 0.2464 (ppp) cc_final: 0.2229 (ppp) REVERT: P 769 ARG cc_start: 0.5905 (mtm-85) cc_final: 0.5213 (tpt-90) REVERT: P 896 MET cc_start: 0.3320 (tpp) cc_final: 0.1437 (tmm) REVERT: Q 22 MET cc_start: 0.3707 (mmt) cc_final: 0.3364 (mmt) REVERT: Q 101 PHE cc_start: 0.4310 (OUTLIER) cc_final: 0.4013 (m-80) REVERT: Q 230 THR cc_start: 0.4448 (OUTLIER) cc_final: 0.4070 (p) REVERT: Q 429 LYS cc_start: 0.7882 (OUTLIER) cc_final: 0.7393 (mmmm) REVERT: Q 457 LEU cc_start: 0.5253 (OUTLIER) cc_final: 0.4917 (tt) REVERT: Q 650 ASP cc_start: 0.6758 (OUTLIER) cc_final: 0.6436 (t0) REVERT: Q 780 HIS cc_start: 0.7232 (OUTLIER) cc_final: 0.6668 (t70) REVERT: Q 804 GLN cc_start: 0.5585 (mt0) cc_final: 0.5292 (tp-100) REVERT: Q 1160 ILE cc_start: 0.5248 (OUTLIER) cc_final: 0.4844 (mt) REVERT: Q 1266 LYS cc_start: 0.3941 (OUTLIER) cc_final: 0.3223 (ttpp) REVERT: Q 1560 MET cc_start: 0.3636 (tpp) cc_final: 0.3210 (tpp) REVERT: R 200 LEU cc_start: 0.3246 (OUTLIER) cc_final: 0.3019 (mm) REVERT: R 338 MET cc_start: 0.3807 (tpt) cc_final: 0.3604 (mmm) REVERT: R 409 MET cc_start: 0.1392 (tmm) cc_final: 0.0636 (tmm) REVERT: R 529 MET cc_start: 0.3277 (ttt) cc_final: 0.3067 (ttp) REVERT: R 1139 ILE cc_start: 0.4732 (OUTLIER) cc_final: 0.4288 (mp) REVERT: R 1142 GLU cc_start: 0.2375 (OUTLIER) cc_final: 0.1400 (tt0) REVERT: R 1160 TYR cc_start: 0.4787 (OUTLIER) cc_final: 0.3387 (t80) REVERT: R 1195 PHE cc_start: 0.4348 (OUTLIER) cc_final: 0.2336 (t80) REVERT: R 1278 GLU cc_start: 0.4588 (OUTLIER) cc_final: 0.4229 (tm-30) REVERT: R 1382 TYR cc_start: 0.4517 (t80) cc_final: 0.3806 (t80) REVERT: S 335 SER cc_start: 0.5802 (m) cc_final: 0.5554 (p) REVERT: W 332 GLN cc_start: 0.2203 (tp40) cc_final: 0.1818 (pt0) REVERT: W 333 GLU cc_start: 0.6650 (pm20) cc_final: 0.5461 (tp30) REVERT: W 337 GLN cc_start: 0.4998 (pp30) cc_final: 0.4768 (pp30) REVERT: W 339 MET cc_start: 0.6195 (mmp) cc_final: 0.3643 (ppp) REVERT: Z 305 ILE cc_start: 0.6470 (OUTLIER) cc_final: 0.6107 (mt) REVERT: Z 393 GLU cc_start: 0.6447 (OUTLIER) cc_final: 0.5383 (tm-30) REVERT: Z 633 GLU cc_start: 0.6890 (tm-30) cc_final: 0.6532 (tm-30) REVERT: Z 784 ASN cc_start: 0.6504 (m110) cc_final: 0.6184 (m-40) outliers start: 491 outliers final: 320 residues processed: 1379 average time/residue: 1.0394 time to fit residues: 2589.7892 Evaluate side-chains 1247 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 889 time to evaluate : 10.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 715 MET Chi-restraints excluded: chain A residue 716 LEU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 795 MET Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 908 GLU Chi-restraints excluded: chain C residue 953 ILE Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain C residue 1252 ASP Chi-restraints excluded: chain D residue 169 THR Chi-restraints excluded: chain D residue 276 HIS Chi-restraints excluded: chain D residue 435 PHE Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 663 ILE Chi-restraints excluded: chain D residue 745 ILE Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1301 ILE Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 187 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 324 SER Chi-restraints excluded: chain E residue 331 TYR Chi-restraints excluded: chain E residue 359 LEU Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 457 LEU Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 600 ASN Chi-restraints excluded: chain E residue 601 VAL Chi-restraints excluded: chain E residue 606 THR Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 650 ASP Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 714 LEU Chi-restraints excluded: chain E residue 743 ILE Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 780 HIS Chi-restraints excluded: chain E residue 844 TYR Chi-restraints excluded: chain E residue 861 ILE Chi-restraints excluded: chain E residue 885 VAL Chi-restraints excluded: chain E residue 908 VAL Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1016 LEU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1074 LEU Chi-restraints excluded: chain E residue 1094 SER Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1160 ILE Chi-restraints excluded: chain E residue 1165 ILE Chi-restraints excluded: chain E residue 1167 LEU Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1210 LEU Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1226 PHE Chi-restraints excluded: chain E residue 1266 LYS Chi-restraints excluded: chain E residue 1339 PHE Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain E residue 1445 THR Chi-restraints excluded: chain E residue 1450 LEU Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain E residue 1598 LEU Chi-restraints excluded: chain E residue 1602 LEU Chi-restraints excluded: chain F residue 36 ASN Chi-restraints excluded: chain F residue 37 LEU Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 200 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 216 LEU Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 433 SER Chi-restraints excluded: chain F residue 475 LYS Chi-restraints excluded: chain F residue 551 SER Chi-restraints excluded: chain F residue 564 ASP Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 720 HIS Chi-restraints excluded: chain F residue 758 ASN Chi-restraints excluded: chain F residue 815 PHE Chi-restraints excluded: chain F residue 837 TYR Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 982 PHE Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1001 GLU Chi-restraints excluded: chain F residue 1046 THR Chi-restraints excluded: chain F residue 1138 PHE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1274 ASP Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1363 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1428 GLN Chi-restraints excluded: chain F residue 1434 SER Chi-restraints excluded: chain F residue 1495 THR Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1615 MET Chi-restraints excluded: chain F residue 1647 ARG Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 415 THR Chi-restraints excluded: chain G residue 440 VAL Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 758 LEU Chi-restraints excluded: chain I residue 796 ILE Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 377 ILE Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 385 GLN Chi-restraints excluded: chain K residue 388 GLN Chi-restraints excluded: chain K residue 394 THR Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain K residue 536 LYS Chi-restraints excluded: chain L residue 647 GLN Chi-restraints excluded: chain L residue 751 LEU Chi-restraints excluded: chain L residue 761 ASN Chi-restraints excluded: chain L residue 766 ILE Chi-restraints excluded: chain L residue 773 SER Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 205 ASN Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 143 ASN Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 393 GLU Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 163 MET Chi-restraints excluded: chain O residue 305 THR Chi-restraints excluded: chain O residue 307 SER Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 795 MET Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain O residue 1252 ASP Chi-restraints excluded: chain P residue 276 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 483 HIS Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 565 VAL Chi-restraints excluded: chain P residue 667 LEU Chi-restraints excluded: chain P residue 745 ILE Chi-restraints excluded: chain P residue 798 VAL Chi-restraints excluded: chain P residue 919 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1301 ILE Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1408 VAL Chi-restraints excluded: chain Q residue 18 VAL Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 101 PHE Chi-restraints excluded: chain Q residue 113 VAL Chi-restraints excluded: chain Q residue 155 ILE Chi-restraints excluded: chain Q residue 187 PHE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 230 THR Chi-restraints excluded: chain Q residue 256 THR Chi-restraints excluded: chain Q residue 263 SER Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 288 LEU Chi-restraints excluded: chain Q residue 321 ILE Chi-restraints excluded: chain Q residue 331 TYR Chi-restraints excluded: chain Q residue 368 ILE Chi-restraints excluded: chain Q residue 393 THR Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 429 LYS Chi-restraints excluded: chain Q residue 457 LEU Chi-restraints excluded: chain Q residue 473 LEU Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 525 SER Chi-restraints excluded: chain Q residue 573 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 600 ASN Chi-restraints excluded: chain Q residue 602 VAL Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 650 ASP Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 743 ILE Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 780 HIS Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 844 TYR Chi-restraints excluded: chain Q residue 861 ILE Chi-restraints excluded: chain Q residue 885 VAL Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 996 THR Chi-restraints excluded: chain Q residue 997 VAL Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1012 VAL Chi-restraints excluded: chain Q residue 1024 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1160 ILE Chi-restraints excluded: chain Q residue 1213 THR Chi-restraints excluded: chain Q residue 1226 PHE Chi-restraints excluded: chain Q residue 1266 LYS Chi-restraints excluded: chain Q residue 1297 LYS Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain Q residue 1445 THR Chi-restraints excluded: chain Q residue 1450 LEU Chi-restraints excluded: chain Q residue 1598 LEU Chi-restraints excluded: chain R residue 36 ASN Chi-restraints excluded: chain R residue 37 LEU Chi-restraints excluded: chain R residue 168 LEU Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 216 LEU Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 408 SER Chi-restraints excluded: chain R residue 475 LYS Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 720 HIS Chi-restraints excluded: chain R residue 758 ASN Chi-restraints excluded: chain R residue 815 PHE Chi-restraints excluded: chain R residue 837 TYR Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 940 ASN Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 982 PHE Chi-restraints excluded: chain R residue 986 LEU Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1001 GLU Chi-restraints excluded: chain R residue 1046 THR Chi-restraints excluded: chain R residue 1138 PHE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1278 GLU Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1615 MET Chi-restraints excluded: chain R residue 1647 ARG Chi-restraints excluded: chain R residue 1670 ILE Chi-restraints excluded: chain S residue 288 VAL Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 314 ASN Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 704 GLN Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 379 LEU Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 311 PHE Chi-restraints excluded: chain W residue 385 GLN Chi-restraints excluded: chain W residue 466 LEU Chi-restraints excluded: chain W residue 510 VAL Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain X residue 766 ILE Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 393 GLU Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 559 LEU Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1601 optimal weight: 2.9990 chunk 187 optimal weight: 40.0000 chunk 946 optimal weight: 20.0000 chunk 1213 optimal weight: 2.9990 chunk 939 optimal weight: 8.9990 chunk 1398 optimal weight: 0.9990 chunk 927 optimal weight: 40.0000 chunk 1654 optimal weight: 0.8980 chunk 1035 optimal weight: 6.9990 chunk 1008 optimal weight: 20.0000 chunk 764 optimal weight: 2.9990 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 311 ASN ** C 914 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 999 GLN ** E1041 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 137 ASN ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 602 ASN ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1346 ASN ** F1428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 365 GLN ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 356 GLN ** K 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 507 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 777 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 130 ASN N 205 ASN ** N 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 424 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O1380 GLN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1345 GLN ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 944 GLN ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 602 ASN ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 940 ASN R1346 ASN R1428 GLN ** R1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 374 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 356 GLN ** W 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 303 ASN ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4057 moved from start: 0.5775 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 136080 Z= 0.207 Angle : 0.692 16.430 184512 Z= 0.355 Chirality : 0.043 0.283 21764 Planarity : 0.005 0.153 23618 Dihedral : 6.050 78.471 18409 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 15.64 Ramachandran Plot: Outliers : 0.33 % Allowed : 8.25 % Favored : 91.42 % Rotamer: Outliers : 3.28 % Allowed : 19.56 % Favored : 77.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.00 % 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: -0.63 (0.06), residues: 17165 helix: 0.71 (0.05), residues: 10176 sheet: 0.22 (0.19), residues: 718 loop : -2.45 (0.08), residues: 6271 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP N 437 HIS 0.014 0.001 HIS A 573 PHE 0.037 0.002 PHE Q 956 TYR 0.033 0.002 TYR N 556 ARG 0.011 0.000 ARG Z 724 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1404 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 474 poor density : 930 time to evaluate : 11.071 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: 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: 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: A 119 GLU cc_start: 0.1249 (OUTLIER) cc_final: -0.0933 (tt0) REVERT: A 205 ASN cc_start: -0.0871 (OUTLIER) cc_final: -0.2672 (m110) REVERT: A 739 MET cc_start: -0.3273 (ptp) cc_final: -0.4902 (mmm) REVERT: A 814 MET cc_start: 0.0039 (mtm) cc_final: -0.1272 (mmt) REVERT: A 819 MET cc_start: -0.2239 (mtt) cc_final: -0.2685 (ttt) REVERT: D 173 MET cc_start: 0.3121 (mpp) cc_final: 0.2423 (mmt) REVERT: D 260 HIS cc_start: 0.3852 (OUTLIER) cc_final: 0.2534 (m-70) REVERT: D 493 PHE cc_start: 0.7015 (OUTLIER) cc_final: 0.6623 (m-80) REVERT: D 769 ARG cc_start: 0.6138 (mtm-85) cc_final: 0.5434 (tpt-90) REVERT: D 896 MET cc_start: 0.3389 (tpp) cc_final: 0.1395 (tmm) REVERT: E 101 PHE cc_start: 0.4557 (OUTLIER) cc_final: 0.4290 (m-80) REVERT: E 290 MET cc_start: 0.6449 (mmm) cc_final: 0.5271 (mtt) REVERT: E 386 SER cc_start: 0.6537 (p) cc_final: 0.5858 (p) REVERT: E 457 LEU cc_start: 0.5667 (OUTLIER) cc_final: 0.5355 (tt) REVERT: E 780 HIS cc_start: 0.6967 (OUTLIER) cc_final: 0.6500 (t70) REVERT: E 785 ILE cc_start: 0.4463 (OUTLIER) cc_final: 0.4149 (mm) REVERT: E 945 ASP cc_start: 0.6054 (p0) cc_final: 0.5726 (p0) REVERT: E 1016 LEU cc_start: 0.6242 (OUTLIER) cc_final: 0.5950 (tp) REVERT: E 1160 ILE cc_start: 0.5512 (OUTLIER) cc_final: 0.5055 (mt) REVERT: E 1238 ILE cc_start: 0.7900 (OUTLIER) cc_final: 0.7689 (mt) REVERT: E 1266 LYS cc_start: 0.3484 (OUTLIER) cc_final: 0.2976 (ttpp) REVERT: F 200 LEU cc_start: 0.3238 (OUTLIER) cc_final: 0.3034 (mm) REVERT: F 710 LEU cc_start: 0.2255 (OUTLIER) cc_final: 0.1987 (mp) REVERT: F 1052 LEU cc_start: 0.7124 (OUTLIER) cc_final: 0.6174 (tt) REVERT: F 1142 GLU cc_start: 0.3314 (OUTLIER) cc_final: 0.1398 (mt-10) REVERT: F 1160 TYR cc_start: 0.4874 (OUTLIER) cc_final: 0.3412 (t80) REVERT: F 1195 PHE cc_start: 0.4898 (OUTLIER) cc_final: 0.2574 (t80) REVERT: F 1278 GLU cc_start: 0.4714 (OUTLIER) cc_final: 0.4372 (tm-30) REVERT: F 1361 PHE cc_start: 0.4950 (t80) cc_final: 0.4519 (t80) REVERT: G 291 SER cc_start: 0.3963 (OUTLIER) cc_final: 0.3720 (p) REVERT: K 333 GLU cc_start: 0.7079 (pm20) cc_final: 0.6432 (tp30) REVERT: K 339 MET cc_start: 0.5476 (ttt) cc_final: 0.5120 (ptt) REVERT: K 351 GLN cc_start: 0.2298 (mm-40) cc_final: 0.1575 (mm110) REVERT: M 54 PHE cc_start: -0.0601 (OUTLIER) cc_final: -0.1107 (t80) REVERT: M 205 ASN cc_start: -0.1011 (OUTLIER) cc_final: -0.2321 (m110) REVERT: M 739 MET cc_start: -0.3485 (ptp) cc_final: -0.4898 (mmm) REVERT: M 785 MET cc_start: 0.0214 (ptm) cc_final: -0.3205 (mmm) REVERT: M 814 MET cc_start: 0.0299 (mtm) cc_final: -0.1393 (mmt) REVERT: M 819 MET cc_start: -0.1535 (mtt) cc_final: -0.2180 (ttt) REVERT: N 84 ASP cc_start: 0.6278 (OUTLIER) cc_final: 0.5953 (t70) REVERT: N 305 ILE cc_start: 0.6546 (OUTLIER) cc_final: 0.6196 (mt) REVERT: N 393 GLU cc_start: 0.6354 (OUTLIER) cc_final: 0.5293 (tm-30) REVERT: N 784 ASN cc_start: 0.6240 (m110) cc_final: 0.5971 (m-40) REVERT: O 377 VAL cc_start: 0.4012 (t) cc_final: 0.3653 (t) REVERT: P 260 HIS cc_start: 0.3678 (OUTLIER) cc_final: 0.2382 (m-70) REVERT: P 391 MET cc_start: 0.2169 (ppp) cc_final: 0.1870 (ppp) REVERT: P 769 ARG cc_start: 0.5998 (mtm-85) cc_final: 0.5241 (tpt-90) REVERT: P 896 MET cc_start: 0.3537 (tpp) cc_final: 0.1549 (tmm) REVERT: P 1054 MET cc_start: 0.0302 (ptt) cc_final: 0.0044 (ptt) REVERT: Q 22 MET cc_start: 0.3919 (mmt) cc_final: 0.3618 (mmt) REVERT: Q 101 PHE cc_start: 0.4541 (OUTLIER) cc_final: 0.4156 (m-80) REVERT: Q 386 SER cc_start: 0.6587 (p) cc_final: 0.5856 (p) REVERT: Q 429 LYS cc_start: 0.7968 (OUTLIER) cc_final: 0.7452 (tttt) REVERT: Q 457 LEU cc_start: 0.5517 (OUTLIER) cc_final: 0.5277 (tt) REVERT: Q 780 HIS cc_start: 0.6902 (OUTLIER) cc_final: 0.6515 (t70) REVERT: Q 1160 ILE cc_start: 0.5353 (OUTLIER) cc_final: 0.4915 (mt) REVERT: Q 1266 LYS cc_start: 0.3192 (OUTLIER) cc_final: 0.2671 (ttpp) REVERT: Q 1560 MET cc_start: 0.3765 (tpp) cc_final: 0.3451 (tpp) REVERT: R 200 LEU cc_start: 0.3271 (OUTLIER) cc_final: 0.3041 (mm) REVERT: R 409 MET cc_start: 0.1213 (tmm) cc_final: 0.0572 (tmm) REVERT: R 529 MET cc_start: 0.3218 (ttt) cc_final: 0.2955 (ttp) REVERT: R 1052 LEU cc_start: 0.7053 (OUTLIER) cc_final: 0.6218 (tt) REVERT: R 1056 LEU cc_start: 0.7699 (OUTLIER) cc_final: 0.3927 (tp) REVERT: R 1142 GLU cc_start: 0.3292 (OUTLIER) cc_final: 0.1418 (mt-10) REVERT: R 1160 TYR cc_start: 0.5287 (OUTLIER) cc_final: 0.3852 (t80) REVERT: R 1195 PHE cc_start: 0.5594 (OUTLIER) cc_final: 0.2975 (t80) REVERT: S 317 LYS cc_start: 0.7665 (OUTLIER) cc_final: 0.7247 (pttm) REVERT: S 335 SER cc_start: 0.5913 (m) cc_final: 0.5651 (p) REVERT: T 339 MET cc_start: 0.3682 (mmm) cc_final: 0.3400 (mmp) REVERT: T 445 GLN cc_start: 0.6845 (mm-40) cc_final: 0.6600 (mp10) REVERT: U 788 ASP cc_start: 0.3423 (OUTLIER) cc_final: 0.2792 (m-30) REVERT: V 365 SER cc_start: 0.6642 (m) cc_final: 0.5746 (t) REVERT: W 332 GLN cc_start: 0.2155 (tp40) cc_final: 0.1784 (pt0) REVERT: W 333 GLU cc_start: 0.6770 (pm20) cc_final: 0.5627 (tp30) REVERT: W 339 MET cc_start: 0.5942 (mmp) cc_final: 0.3555 (ppp) REVERT: Z 305 ILE cc_start: 0.6502 (OUTLIER) cc_final: 0.6140 (mt) REVERT: Z 393 GLU cc_start: 0.6522 (OUTLIER) cc_final: 0.5352 (tm-30) REVERT: Z 633 GLU cc_start: 0.6949 (tm-30) cc_final: 0.6586 (tm-30) REVERT: Z 784 ASN cc_start: 0.6451 (m110) cc_final: 0.6153 (m-40) outliers start: 474 outliers final: 321 residues processed: 1324 average time/residue: 1.0420 time to fit residues: 2495.7337 Evaluate side-chains 1213 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 850 time to evaluate : 10.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 716 LEU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 795 MET Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 908 GLU Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain D residue 260 HIS Chi-restraints excluded: chain D residue 276 HIS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain D residue 493 PHE Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 663 ILE Chi-restraints excluded: chain D residue 692 SER Chi-restraints excluded: chain D residue 745 ILE Chi-restraints excluded: chain D residue 796 ASN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1301 ILE Chi-restraints excluded: chain D residue 1354 THR Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 110 LEU Chi-restraints excluded: chain E residue 187 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 324 SER Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 457 LEU Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 573 LEU Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 606 THR Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 652 THR Chi-restraints excluded: chain E residue 714 LEU Chi-restraints excluded: chain E residue 743 ILE Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 753 TYR Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 778 VAL Chi-restraints excluded: chain E residue 780 HIS Chi-restraints excluded: chain E residue 782 VAL Chi-restraints excluded: chain E residue 785 ILE Chi-restraints excluded: chain E residue 844 TYR Chi-restraints excluded: chain E residue 861 ILE Chi-restraints excluded: chain E residue 885 VAL Chi-restraints excluded: chain E residue 908 VAL Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 958 THR Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1012 VAL Chi-restraints excluded: chain E residue 1016 LEU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1077 ARG Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1160 ILE Chi-restraints excluded: chain E residue 1165 ILE Chi-restraints excluded: chain E residue 1167 LEU Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1210 LEU Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1238 ILE Chi-restraints excluded: chain E residue 1266 LYS Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain E residue 1445 THR Chi-restraints excluded: chain E residue 1450 LEU Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain E residue 1598 LEU Chi-restraints excluded: chain F residue 36 ASN Chi-restraints excluded: chain F residue 168 LEU Chi-restraints excluded: chain F residue 200 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 216 LEU Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 433 SER Chi-restraints excluded: chain F residue 551 SER Chi-restraints excluded: chain F residue 564 ASP Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 682 ASP Chi-restraints excluded: chain F residue 685 LEU Chi-restraints excluded: chain F residue 710 LEU Chi-restraints excluded: chain F residue 720 HIS Chi-restraints excluded: chain F residue 758 ASN Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1001 GLU Chi-restraints excluded: chain F residue 1052 LEU Chi-restraints excluded: chain F residue 1113 ASP Chi-restraints excluded: chain F residue 1138 PHE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1206 ILE Chi-restraints excluded: chain F residue 1259 SER Chi-restraints excluded: chain F residue 1274 ASP Chi-restraints excluded: chain F residue 1277 VAL Chi-restraints excluded: chain F residue 1278 GLU Chi-restraints excluded: chain F residue 1286 PHE Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1346 ASN Chi-restraints excluded: chain F residue 1363 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1427 LEU Chi-restraints excluded: chain F residue 1495 THR Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1615 MET Chi-restraints excluded: chain F residue 1647 ARG Chi-restraints excluded: chain F residue 1670 ILE Chi-restraints excluded: chain G residue 291 SER Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 415 THR Chi-restraints excluded: chain G residue 440 VAL Chi-restraints excluded: chain H residue 288 ILE Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 690 GLN Chi-restraints excluded: chain I residue 796 ILE Chi-restraints excluded: chain J residue 303 GLU Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain L residue 751 LEU Chi-restraints excluded: chain L residue 773 SER Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 24 GLU Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 116 LYS Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 205 ASN Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 144 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 393 GLU Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 163 MET Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 795 MET Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 276 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 483 HIS Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 565 VAL Chi-restraints excluded: chain P residue 692 SER Chi-restraints excluded: chain P residue 745 ILE Chi-restraints excluded: chain P residue 796 ASN Chi-restraints excluded: chain P residue 798 VAL Chi-restraints excluded: chain P residue 1039 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1301 ILE Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1408 VAL Chi-restraints excluded: chain Q residue 18 VAL Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 101 PHE Chi-restraints excluded: chain Q residue 155 ILE Chi-restraints excluded: chain Q residue 188 ILE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 256 THR Chi-restraints excluded: chain Q residue 261 ILE Chi-restraints excluded: chain Q residue 263 SER Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 321 ILE Chi-restraints excluded: chain Q residue 368 ILE Chi-restraints excluded: chain Q residue 393 THR Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 429 LYS Chi-restraints excluded: chain Q residue 457 LEU Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 525 SER Chi-restraints excluded: chain Q residue 573 LEU Chi-restraints excluded: chain Q residue 597 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 600 ASN Chi-restraints excluded: chain Q residue 601 VAL Chi-restraints excluded: chain Q residue 602 VAL Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 665 THR Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 714 LEU Chi-restraints excluded: chain Q residue 719 ILE Chi-restraints excluded: chain Q residue 743 ILE Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 753 TYR Chi-restraints excluded: chain Q residue 762 LEU Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 778 VAL Chi-restraints excluded: chain Q residue 780 HIS Chi-restraints excluded: chain Q residue 785 ILE Chi-restraints excluded: chain Q residue 830 THR Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 861 ILE Chi-restraints excluded: chain Q residue 908 VAL Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 996 THR Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1024 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1077 ARG Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1160 ILE Chi-restraints excluded: chain Q residue 1213 THR Chi-restraints excluded: chain Q residue 1266 LYS Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain Q residue 1450 LEU Chi-restraints excluded: chain Q residue 1530 LYS Chi-restraints excluded: chain Q residue 1598 LEU Chi-restraints excluded: chain Q residue 1602 LEU Chi-restraints excluded: chain R residue 168 LEU Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 216 LEU Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 300 MET Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 522 MET Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 682 ASP Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 720 HIS Chi-restraints excluded: chain R residue 758 ASN Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 986 LEU Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1001 GLU Chi-restraints excluded: chain R residue 1046 THR Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1056 LEU Chi-restraints excluded: chain R residue 1113 ASP Chi-restraints excluded: chain R residue 1138 PHE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1206 ILE Chi-restraints excluded: chain R residue 1259 SER Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1346 ASN Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1428 GLN Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1495 THR Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1670 ILE Chi-restraints excluded: chain S residue 317 LYS Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 314 ASN Chi-restraints excluded: chain T residue 529 LYS Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain U residue 765 LEU Chi-restraints excluded: chain U residue 788 ASP Chi-restraints excluded: chain V residue 303 GLU Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 379 LEU Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 311 PHE Chi-restraints excluded: chain W residue 385 GLN Chi-restraints excluded: chain W residue 466 LEU Chi-restraints excluded: chain W residue 510 VAL Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 393 GLU Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 559 LEU Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1023 optimal weight: 50.0000 chunk 660 optimal weight: 7.9990 chunk 988 optimal weight: 8.9990 chunk 498 optimal weight: 7.9990 chunk 325 optimal weight: 7.9990 chunk 320 optimal weight: 2.9990 chunk 1052 optimal weight: 8.9990 chunk 1127 optimal weight: 0.0670 chunk 818 optimal weight: 1.9990 chunk 154 optimal weight: 20.0000 chunk 1300 optimal weight: 0.4980 overall best weight: 2.7124 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 914 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 941 ASN ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 132 ASN ** E 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 600 ASN ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 999 GLN ** E1041 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 518 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 602 ASN ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1428 GLN ** F1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 695 GLN ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 810 ASN ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 503 ASN ** K 507 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 774 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 777 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 808 ASN N 19 ASN N 127 GLN ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 311 ASN O 941 ASN O 978 ASN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1345 GLN ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 85 ASN Q 600 ASN ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 602 ASN ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 817 ASN R1288 ASN ** R1428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 695 GLN ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 810 ASN ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 351 GLN ** W 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 362 ASN Z 127 GLN ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 608 GLN ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4161 moved from start: 0.6228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 136080 Z= 0.230 Angle : 0.712 16.250 184512 Z= 0.365 Chirality : 0.044 0.293 21764 Planarity : 0.005 0.154 23618 Dihedral : 6.045 75.831 18397 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 16.74 Ramachandran Plot: Outliers : 0.34 % Allowed : 8.54 % Favored : 91.12 % Rotamer: Outliers : 3.25 % Allowed : 19.83 % Favored : 76.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.07 % Twisted General : 0.02 % 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 (0.06), residues: 17165 helix: 0.73 (0.05), residues: 10174 sheet: 0.35 (0.19), residues: 712 loop : -2.45 (0.08), residues: 6279 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.002 TRP D1450 HIS 0.020 0.001 HIS D 788 PHE 0.045 0.002 PHE M 462 TYR 0.035 0.002 TYR N 556 ARG 0.013 0.000 ARG F 110 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1385 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 915 time to evaluate : 11.295 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: 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: 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: symmetry clash REVERT: A 119 GLU cc_start: 0.1476 (OUTLIER) cc_final: -0.0708 (tt0) REVERT: A 205 ASN cc_start: -0.0869 (OUTLIER) cc_final: -0.2700 (m110) REVERT: A 739 MET cc_start: -0.3044 (ptp) cc_final: -0.4756 (mmm) REVERT: A 814 MET cc_start: 0.0280 (mtm) cc_final: -0.1474 (mmt) REVERT: A 819 MET cc_start: -0.2044 (mtt) cc_final: -0.2331 (ttt) REVERT: D 173 MET cc_start: 0.3113 (mpp) cc_final: 0.2431 (mmt) REVERT: D 260 HIS cc_start: 0.3876 (OUTLIER) cc_final: 0.2464 (m-70) REVERT: D 769 ARG cc_start: 0.6026 (mtm-85) cc_final: 0.5271 (tpt-90) REVERT: D 896 MET cc_start: 0.3098 (tpp) cc_final: 0.1280 (tmm) REVERT: D 1409 SER cc_start: 0.7664 (OUTLIER) cc_final: 0.7406 (p) REVERT: E 101 PHE cc_start: 0.4835 (OUTLIER) cc_final: 0.4495 (m-80) REVERT: E 230 THR cc_start: 0.4322 (OUTLIER) cc_final: 0.3832 (p) REVERT: E 290 MET cc_start: 0.6461 (mmm) cc_final: 0.5394 (mtt) REVERT: E 328 ILE cc_start: 0.7746 (mm) cc_final: 0.7455 (mt) REVERT: E 386 SER cc_start: 0.6751 (p) cc_final: 0.6026 (p) REVERT: E 457 LEU cc_start: 0.5651 (OUTLIER) cc_final: 0.5290 (tt) REVERT: E 650 ASP cc_start: 0.7059 (OUTLIER) cc_final: 0.6670 (t0) REVERT: E 780 HIS cc_start: 0.7153 (OUTLIER) cc_final: 0.6745 (t70) REVERT: E 785 ILE cc_start: 0.4613 (OUTLIER) cc_final: 0.4265 (mm) REVERT: E 878 PHE cc_start: 0.7172 (OUTLIER) cc_final: 0.6962 (m-10) REVERT: E 1210 LEU cc_start: 0.0757 (OUTLIER) cc_final: 0.0196 (tp) REVERT: E 1266 LYS cc_start: 0.3504 (OUTLIER) cc_final: 0.2855 (ttpp) REVERT: E 1560 MET cc_start: 0.3811 (tpp) cc_final: 0.0978 (mtp) REVERT: F 109 ARG cc_start: 0.6088 (mtt180) cc_final: 0.5872 (mtt180) REVERT: F 529 MET cc_start: 0.2581 (ttp) cc_final: 0.2370 (ttt) REVERT: F 710 LEU cc_start: 0.1645 (OUTLIER) cc_final: 0.1444 (mp) REVERT: F 933 ASP cc_start: 0.6649 (p0) cc_final: 0.6430 (p0) REVERT: F 1052 LEU cc_start: 0.7064 (OUTLIER) cc_final: 0.6165 (tt) REVERT: F 1056 LEU cc_start: 0.7849 (OUTLIER) cc_final: 0.4153 (tp) REVERT: F 1142 GLU cc_start: 0.3031 (OUTLIER) cc_final: 0.0934 (mt-10) REVERT: F 1160 TYR cc_start: 0.5202 (OUTLIER) cc_final: 0.3742 (t80) REVERT: F 1195 PHE cc_start: 0.5427 (OUTLIER) cc_final: 0.2375 (t80) REVERT: F 1278 GLU cc_start: 0.4779 (OUTLIER) cc_final: 0.4368 (tm-30) REVERT: F 1361 PHE cc_start: 0.4634 (t80) cc_final: 0.4427 (t80) REVERT: F 1382 TYR cc_start: 0.4628 (t80) cc_final: 0.3925 (t80) REVERT: F 1480 MET cc_start: 0.4639 (mmm) cc_final: 0.3517 (mmm) REVERT: G 317 LYS cc_start: 0.7335 (OUTLIER) cc_final: 0.6679 (pttm) REVERT: H 445 GLN cc_start: 0.6699 (mm-40) cc_final: 0.6403 (mp10) REVERT: I 788 ASP cc_start: 0.3297 (OUTLIER) cc_final: 0.2712 (m-30) REVERT: J 365 SER cc_start: 0.7128 (m) cc_final: 0.6428 (t) REVERT: K 333 GLU cc_start: 0.7230 (pm20) cc_final: 0.6283 (tp30) REVERT: K 337 GLN cc_start: 0.4328 (pt0) cc_final: 0.3689 (mm110) REVERT: K 351 GLN cc_start: 0.2044 (mm-40) cc_final: 0.1207 (mm110) REVERT: M 54 PHE cc_start: -0.0621 (OUTLIER) cc_final: -0.1084 (t80) REVERT: M 119 GLU cc_start: 0.1406 (OUTLIER) cc_final: -0.0598 (tt0) REVERT: M 205 ASN cc_start: -0.1015 (OUTLIER) cc_final: -0.2345 (m110) REVERT: M 739 MET cc_start: -0.3390 (ptp) cc_final: -0.4830 (mmm) REVERT: M 814 MET cc_start: 0.0105 (mtm) cc_final: -0.1486 (mmt) REVERT: N 84 ASP cc_start: 0.6390 (OUTLIER) cc_final: 0.6168 (t70) REVERT: N 127 GLN cc_start: 0.5430 (OUTLIER) cc_final: 0.5213 (mm-40) REVERT: N 305 ILE cc_start: 0.6633 (OUTLIER) cc_final: 0.6268 (mt) REVERT: N 393 GLU cc_start: 0.6516 (OUTLIER) cc_final: 0.5308 (tm-30) REVERT: N 413 LYS cc_start: 0.0228 (OUTLIER) cc_final: -0.0023 (pttt) REVERT: O 377 VAL cc_start: 0.3881 (t) cc_final: 0.3550 (t) REVERT: P 260 HIS cc_start: 0.3664 (OUTLIER) cc_final: 0.2478 (m-70) REVERT: P 769 ARG cc_start: 0.6153 (mtm-85) cc_final: 0.5361 (tpt-90) REVERT: P 1054 MET cc_start: -0.0095 (ptt) cc_final: -0.0504 (ptt) REVERT: Q 101 PHE cc_start: 0.4977 (OUTLIER) cc_final: 0.4665 (m-80) REVERT: Q 230 THR cc_start: 0.4406 (OUTLIER) cc_final: 0.3924 (p) REVERT: Q 386 SER cc_start: 0.6537 (p) cc_final: 0.5780 (p) REVERT: Q 429 LYS cc_start: 0.7834 (OUTLIER) cc_final: 0.7433 (tttt) REVERT: Q 457 LEU cc_start: 0.5631 (OUTLIER) cc_final: 0.5252 (tt) REVERT: Q 780 HIS cc_start: 0.7144 (OUTLIER) cc_final: 0.6914 (t70) REVERT: Q 1016 LEU cc_start: 0.6700 (OUTLIER) cc_final: 0.6423 (tp) REVERT: Q 1238 ILE cc_start: 0.8070 (OUTLIER) cc_final: 0.7860 (mt) REVERT: Q 1266 LYS cc_start: 0.3226 (OUTLIER) cc_final: 0.2762 (ttpp) REVERT: R 409 MET cc_start: 0.1603 (tmm) cc_final: 0.1231 (tmm) REVERT: R 1052 LEU cc_start: 0.7068 (OUTLIER) cc_final: 0.6221 (tt) REVERT: R 1056 LEU cc_start: 0.7850 (OUTLIER) cc_final: 0.4148 (tp) REVERT: R 1142 GLU cc_start: 0.3030 (OUTLIER) cc_final: 0.0950 (mt-10) REVERT: R 1160 TYR cc_start: 0.5175 (OUTLIER) cc_final: 0.4128 (t80) REVERT: R 1195 PHE cc_start: 0.5403 (OUTLIER) cc_final: 0.2244 (t80) REVERT: R 1278 GLU cc_start: 0.4863 (OUTLIER) cc_final: 0.4442 (tm-30) REVERT: R 1382 TYR cc_start: 0.4638 (t80) cc_final: 0.3906 (t80) REVERT: S 317 LYS cc_start: 0.7202 (OUTLIER) cc_final: 0.6672 (pttm) REVERT: S 335 SER cc_start: 0.5992 (m) cc_final: 0.5747 (p) REVERT: U 788 ASP cc_start: 0.3307 (OUTLIER) cc_final: 0.2688 (m-30) REVERT: V 365 SER cc_start: 0.7143 (m) cc_final: 0.6494 (t) REVERT: W 333 GLU cc_start: 0.6784 (pm20) cc_final: 0.5732 (tp30) REVERT: W 436 MET cc_start: -0.0224 (ttp) cc_final: -0.0470 (ttp) REVERT: Z 127 GLN cc_start: 0.5478 (OUTLIER) cc_final: 0.5195 (mm-40) REVERT: Z 305 ILE cc_start: 0.6299 (OUTLIER) cc_final: 0.5937 (mt) REVERT: Z 393 GLU cc_start: 0.6693 (OUTLIER) cc_final: 0.5371 (tm-30) outliers start: 470 outliers final: 324 residues processed: 1315 average time/residue: 1.0468 time to fit residues: 2478.9569 Evaluate side-chains 1216 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 842 time to evaluate : 10.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain A residue 716 LEU Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 307 SER Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 908 GLU Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain D residue 260 HIS Chi-restraints excluded: chain D residue 435 PHE Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 663 ILE Chi-restraints excluded: chain D residue 692 SER Chi-restraints excluded: chain D residue 745 ILE Chi-restraints excluded: chain D residue 796 ASN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1301 ILE Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1409 SER Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 261 ILE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 321 ILE Chi-restraints excluded: chain E residue 324 SER Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 457 LEU Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 522 ILE Chi-restraints excluded: chain E residue 573 LEU Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 650 ASP Chi-restraints excluded: chain E residue 652 THR Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 706 THR Chi-restraints excluded: chain E residue 714 LEU Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 753 TYR Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 778 VAL Chi-restraints excluded: chain E residue 780 HIS Chi-restraints excluded: chain E residue 782 VAL Chi-restraints excluded: chain E residue 785 ILE Chi-restraints excluded: chain E residue 823 ILE Chi-restraints excluded: chain E residue 830 THR Chi-restraints excluded: chain E residue 844 TYR Chi-restraints excluded: chain E residue 861 ILE Chi-restraints excluded: chain E residue 878 PHE Chi-restraints excluded: chain E residue 898 VAL Chi-restraints excluded: chain E residue 908 VAL Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1093 ASN Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1139 LEU Chi-restraints excluded: chain E residue 1160 ILE Chi-restraints excluded: chain E residue 1165 ILE Chi-restraints excluded: chain E residue 1167 LEU Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1210 LEU Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1266 LYS Chi-restraints excluded: chain E residue 1297 LYS Chi-restraints excluded: chain E residue 1445 THR Chi-restraints excluded: chain E residue 1450 LEU Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain E residue 1598 LEU Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 564 ASP Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 590 ILE Chi-restraints excluded: chain F residue 682 ASP Chi-restraints excluded: chain F residue 710 LEU Chi-restraints excluded: chain F residue 720 HIS Chi-restraints excluded: chain F residue 738 THR Chi-restraints excluded: chain F residue 758 ASN Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 982 PHE Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1001 GLU Chi-restraints excluded: chain F residue 1052 LEU Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1113 ASP Chi-restraints excluded: chain F residue 1138 PHE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1206 ILE Chi-restraints excluded: chain F residue 1274 ASP Chi-restraints excluded: chain F residue 1278 GLU Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1346 ASN Chi-restraints excluded: chain F residue 1363 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1426 VAL Chi-restraints excluded: chain F residue 1434 SER Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1615 MET Chi-restraints excluded: chain F residue 1670 ILE Chi-restraints excluded: chain G residue 317 LYS Chi-restraints excluded: chain G residue 398 VAL Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 415 THR Chi-restraints excluded: chain G residue 440 VAL Chi-restraints excluded: chain H residue 288 ILE Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 690 GLN Chi-restraints excluded: chain I residue 758 LEU Chi-restraints excluded: chain I residue 788 ASP Chi-restraints excluded: chain I residue 796 ILE Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 377 ILE Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain L residue 766 ILE Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 116 LYS Chi-restraints excluded: chain M residue 119 GLU Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 205 ASN Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 144 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 393 GLU Chi-restraints excluded: chain N residue 413 LYS Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 732 TRP Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 163 MET Chi-restraints excluded: chain O residue 307 SER Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 388 MET Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 795 MET Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 483 HIS Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 565 VAL Chi-restraints excluded: chain P residue 667 LEU Chi-restraints excluded: chain P residue 686 THR Chi-restraints excluded: chain P residue 692 SER Chi-restraints excluded: chain P residue 745 ILE Chi-restraints excluded: chain P residue 796 ASN Chi-restraints excluded: chain P residue 798 VAL Chi-restraints excluded: chain P residue 1039 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1301 ILE Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1408 VAL Chi-restraints excluded: chain Q residue 18 VAL Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 101 PHE Chi-restraints excluded: chain Q residue 155 ILE Chi-restraints excluded: chain Q residue 188 ILE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 230 THR Chi-restraints excluded: chain Q residue 256 THR Chi-restraints excluded: chain Q residue 261 ILE Chi-restraints excluded: chain Q residue 263 SER Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 288 LEU Chi-restraints excluded: chain Q residue 368 ILE Chi-restraints excluded: chain Q residue 393 THR Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 429 LYS Chi-restraints excluded: chain Q residue 457 LEU Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 522 ILE Chi-restraints excluded: chain Q residue 525 SER Chi-restraints excluded: chain Q residue 573 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 600 ASN Chi-restraints excluded: chain Q residue 602 VAL Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 665 THR Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 719 ILE Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 753 TYR Chi-restraints excluded: chain Q residue 762 LEU Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 778 VAL Chi-restraints excluded: chain Q residue 780 HIS Chi-restraints excluded: chain Q residue 785 ILE Chi-restraints excluded: chain Q residue 830 THR Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 861 ILE Chi-restraints excluded: chain Q residue 898 VAL Chi-restraints excluded: chain Q residue 908 VAL Chi-restraints excluded: chain Q residue 943 VAL Chi-restraints excluded: chain Q residue 972 LEU Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 996 THR Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1016 LEU Chi-restraints excluded: chain Q residue 1024 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1160 ILE Chi-restraints excluded: chain Q residue 1197 VAL Chi-restraints excluded: chain Q residue 1213 THR Chi-restraints excluded: chain Q residue 1238 ILE Chi-restraints excluded: chain Q residue 1266 LYS Chi-restraints excluded: chain Q residue 1297 LYS Chi-restraints excluded: chain Q residue 1445 THR Chi-restraints excluded: chain Q residue 1450 LEU Chi-restraints excluded: chain Q residue 1530 LYS Chi-restraints excluded: chain Q residue 1598 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 300 MET Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 408 SER Chi-restraints excluded: chain R residue 522 MET Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 590 ILE Chi-restraints excluded: chain R residue 682 ASP Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 720 HIS Chi-restraints excluded: chain R residue 730 VAL Chi-restraints excluded: chain R residue 738 THR Chi-restraints excluded: chain R residue 758 ASN Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 940 ASN Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 986 LEU Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1001 GLU Chi-restraints excluded: chain R residue 1052 LEU Chi-restraints excluded: chain R residue 1056 LEU Chi-restraints excluded: chain R residue 1113 ASP Chi-restraints excluded: chain R residue 1138 PHE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1206 ILE Chi-restraints excluded: chain R residue 1278 GLU Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1346 ASN Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1427 LEU Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1615 MET Chi-restraints excluded: chain R residue 1670 ILE Chi-restraints excluded: chain S residue 317 LYS Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 288 ILE Chi-restraints excluded: chain T residue 314 ASN Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain U residue 765 LEU Chi-restraints excluded: chain U residue 788 ASP Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 379 LEU Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 311 PHE Chi-restraints excluded: chain W residue 466 LEU Chi-restraints excluded: chain W residue 510 VAL Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 647 GLN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain X residue 766 ILE Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 124 SER Chi-restraints excluded: chain Z residue 127 GLN Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 144 LEU Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 393 GLU Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 559 LEU Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 732 TRP Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1505 optimal weight: 1.9990 chunk 1585 optimal weight: 2.9990 chunk 1446 optimal weight: 0.3980 chunk 1542 optimal weight: 9.9990 chunk 1584 optimal weight: 30.0000 chunk 928 optimal weight: 6.9990 chunk 671 optimal weight: 0.8980 chunk 1210 optimal weight: 1.9990 chunk 473 optimal weight: 5.9990 chunk 1393 optimal weight: 50.0000 chunk 1458 optimal weight: 20.0000 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 132 ASN ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 999 GLN E1041 ASN ** E1127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1245 GLN ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1021 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F1202 ASN ** F1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 507 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 774 ASN L 777 ASN ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 127 GLN N 205 ASN ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 600 ASN ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R1202 ASN R1346 ASN ** R1428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R1541 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 292 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 355 GLN ** W 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 365 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4125 moved from start: 0.6440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.085 136080 Z= 0.189 Angle : 0.688 16.292 184512 Z= 0.349 Chirality : 0.043 0.361 21764 Planarity : 0.004 0.153 23618 Dihedral : 5.855 75.587 18390 Min Nonbonded Distance : 2.069 Molprobity Statistics. All-atom Clashscore : 15.67 Ramachandran Plot: Outliers : 0.31 % Allowed : 7.94 % Favored : 91.74 % Rotamer: Outliers : 2.77 % Allowed : 20.48 % Favored : 76.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.07 % Twisted General : 0.01 % 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: -0.49 (0.07), residues: 17165 helix: 0.82 (0.05), residues: 10179 sheet: 0.39 (0.19), residues: 712 loop : -2.41 (0.08), residues: 6274 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.001 TRP D1450 HIS 0.019 0.001 HIS P 260 PHE 0.032 0.002 PHE G 447 TYR 0.030 0.001 TYR R1406 ARG 0.012 0.000 ARG E 225 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1296 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 401 poor density : 895 time to evaluate : 11.175 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: 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: 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: A 119 GLU cc_start: 0.1611 (OUTLIER) cc_final: 0.1373 (pt0) REVERT: A 205 ASN cc_start: -0.0918 (OUTLIER) cc_final: -0.2741 (m110) REVERT: A 739 MET cc_start: -0.3033 (ptp) cc_final: -0.4743 (mmm) REVERT: A 814 MET cc_start: 0.0156 (mtm) cc_final: -0.1386 (mmt) REVERT: A 819 MET cc_start: -0.2151 (mtt) cc_final: -0.2380 (ttt) REVERT: D 173 MET cc_start: 0.3098 (mpp) cc_final: 0.2427 (mmt) REVERT: D 260 HIS cc_start: 0.3735 (OUTLIER) cc_final: 0.2542 (m-70) REVERT: D 769 ARG cc_start: 0.6035 (mtm-85) cc_final: 0.5269 (tpt-90) REVERT: D 896 MET cc_start: 0.3093 (tpp) cc_final: 0.1288 (tmm) REVERT: E 101 PHE cc_start: 0.4701 (OUTLIER) cc_final: 0.4367 (m-80) REVERT: E 230 THR cc_start: 0.5174 (OUTLIER) cc_final: 0.4564 (p) REVERT: E 290 MET cc_start: 0.6334 (mmm) cc_final: 0.5294 (mtt) REVERT: E 371 PHE cc_start: 0.6305 (m-80) cc_final: 0.6096 (p90) REVERT: E 386 SER cc_start: 0.6833 (p) cc_final: 0.6145 (p) REVERT: E 457 LEU cc_start: 0.5711 (OUTLIER) cc_final: 0.5381 (tt) REVERT: E 650 ASP cc_start: 0.7058 (OUTLIER) cc_final: 0.6714 (t0) REVERT: E 780 HIS cc_start: 0.7200 (OUTLIER) cc_final: 0.6926 (t70) REVERT: E 785 ILE cc_start: 0.4609 (OUTLIER) cc_final: 0.4216 (mm) REVERT: E 1207 TRP cc_start: 0.3582 (t-100) cc_final: 0.3307 (t60) REVERT: E 1266 LYS cc_start: 0.3324 (OUTLIER) cc_final: 0.2828 (ttpp) REVERT: E 1560 MET cc_start: 0.3731 (tpp) cc_final: 0.0953 (mtp) REVERT: F 529 MET cc_start: 0.2991 (ttp) cc_final: 0.2777 (ttt) REVERT: F 1056 LEU cc_start: 0.7803 (OUTLIER) cc_final: 0.4190 (tp) REVERT: F 1142 GLU cc_start: 0.3147 (OUTLIER) cc_final: 0.1619 (mm-30) REVERT: F 1160 TYR cc_start: 0.5013 (OUTLIER) cc_final: 0.4009 (t80) REVERT: F 1195 PHE cc_start: 0.5501 (OUTLIER) cc_final: 0.2304 (t80) REVERT: F 1382 TYR cc_start: 0.4570 (t80) cc_final: 0.3862 (t80) REVERT: F 1480 MET cc_start: 0.4754 (mmm) cc_final: 0.3551 (mmm) REVERT: H 339 MET cc_start: 0.3963 (mmm) cc_final: 0.3526 (mmp) REVERT: I 640 LEU cc_start: -0.0890 (OUTLIER) cc_final: -0.1091 (tp) REVERT: I 788 ASP cc_start: 0.3268 (OUTLIER) cc_final: 0.2665 (m-30) REVERT: J 365 SER cc_start: 0.7221 (m) cc_final: 0.6451 (t) REVERT: K 333 GLU cc_start: 0.7194 (pm20) cc_final: 0.6265 (tp30) REVERT: K 337 GLN cc_start: 0.4747 (pt0) cc_final: 0.3835 (mm110) REVERT: K 351 GLN cc_start: 0.2110 (mm-40) cc_final: 0.1236 (mm110) REVERT: M 54 PHE cc_start: -0.0715 (OUTLIER) cc_final: -0.1090 (t80) REVERT: M 205 ASN cc_start: -0.1055 (OUTLIER) cc_final: -0.2369 (m110) REVERT: M 739 MET cc_start: -0.3383 (ptp) cc_final: -0.4815 (mmm) REVERT: M 814 MET cc_start: 0.0123 (mtm) cc_final: -0.1490 (mmt) REVERT: N 84 ASP cc_start: 0.6366 (OUTLIER) cc_final: 0.6142 (t70) REVERT: N 127 GLN cc_start: 0.5210 (OUTLIER) cc_final: 0.4544 (mm110) REVERT: N 305 ILE cc_start: 0.6573 (OUTLIER) cc_final: 0.6222 (mt) REVERT: N 393 GLU cc_start: 0.6499 (OUTLIER) cc_final: 0.5287 (tm-30) REVERT: O 377 VAL cc_start: 0.3849 (t) cc_final: 0.3527 (t) REVERT: P 173 MET cc_start: 0.2405 (mpp) cc_final: 0.2016 (mmt) REVERT: P 260 HIS cc_start: 0.3581 (OUTLIER) cc_final: 0.2409 (m-70) REVERT: P 769 ARG cc_start: 0.6178 (mtm-85) cc_final: 0.5274 (tpt-90) REVERT: P 896 MET cc_start: 0.3099 (tpt) cc_final: 0.1691 (ttp) REVERT: P 1054 MET cc_start: -0.0157 (ptt) cc_final: -0.0368 (ptt) REVERT: P 1074 MET cc_start: 0.2950 (OUTLIER) cc_final: 0.2249 (tmm) REVERT: Q 101 PHE cc_start: 0.5007 (OUTLIER) cc_final: 0.4750 (m-80) REVERT: Q 230 THR cc_start: 0.5067 (OUTLIER) cc_final: 0.4500 (p) REVERT: Q 386 SER cc_start: 0.6772 (p) cc_final: 0.6035 (p) REVERT: Q 429 LYS cc_start: 0.7877 (OUTLIER) cc_final: 0.7528 (tttt) REVERT: Q 457 LEU cc_start: 0.5769 (OUTLIER) cc_final: 0.5438 (tt) REVERT: Q 650 ASP cc_start: 0.6948 (OUTLIER) cc_final: 0.6611 (t0) REVERT: Q 1238 ILE cc_start: 0.7988 (OUTLIER) cc_final: 0.7781 (mt) REVERT: Q 1266 LYS cc_start: 0.2946 (OUTLIER) cc_final: 0.2688 (ttpp) REVERT: Q 1560 MET cc_start: 0.4103 (tpp) cc_final: 0.1430 (mtp) REVERT: R 200 LEU cc_start: 0.4439 (OUTLIER) cc_final: 0.4156 (mm) REVERT: R 409 MET cc_start: 0.1607 (tmm) cc_final: 0.1233 (tmm) REVERT: R 1142 GLU cc_start: 0.3127 (OUTLIER) cc_final: 0.1603 (mm-30) REVERT: R 1160 TYR cc_start: 0.5342 (OUTLIER) cc_final: 0.4345 (t80) REVERT: R 1195 PHE cc_start: 0.5671 (OUTLIER) cc_final: 0.2413 (t80) REVERT: R 1382 TYR cc_start: 0.4525 (t80) cc_final: 0.3805 (t80) REVERT: S 317 LYS cc_start: 0.7294 (OUTLIER) cc_final: 0.6865 (pttm) REVERT: S 335 SER cc_start: 0.6000 (m) cc_final: 0.5784 (p) REVERT: T 339 MET cc_start: 0.3595 (mmp) cc_final: 0.3034 (mmm) REVERT: T 392 LEU cc_start: 0.2192 (OUTLIER) cc_final: 0.1815 (tp) REVERT: U 788 ASP cc_start: 0.3139 (OUTLIER) cc_final: 0.2540 (m-30) REVERT: V 357 LEU cc_start: 0.5115 (OUTLIER) cc_final: 0.4674 (pp) REVERT: V 365 SER cc_start: 0.7184 (m) cc_final: 0.6526 (t) REVERT: W 333 GLU cc_start: 0.6725 (pm20) cc_final: 0.5620 (tp30) REVERT: Z 305 ILE cc_start: 0.6335 (OUTLIER) cc_final: 0.5949 (mt) REVERT: Z 393 GLU cc_start: 0.6658 (OUTLIER) cc_final: 0.5319 (tm-30) outliers start: 401 outliers final: 292 residues processed: 1231 average time/residue: 1.0716 time to fit residues: 2401.1097 Evaluate side-chains 1183 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 850 time to evaluate : 10.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 163 MET Chi-restraints excluded: chain C residue 307 SER Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 830 MET Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 908 GLU Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain D residue 260 HIS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 663 ILE Chi-restraints excluded: chain D residue 692 SER Chi-restraints excluded: chain D residue 745 ILE Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 878 ILE Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1301 ILE Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 230 THR Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 324 SER Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 457 LEU Chi-restraints excluded: chain E residue 476 ASP Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 525 SER Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 600 ASN Chi-restraints excluded: chain E residue 606 THR Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 650 ASP Chi-restraints excluded: chain E residue 652 THR Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 706 THR Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 778 VAL Chi-restraints excluded: chain E residue 780 HIS Chi-restraints excluded: chain E residue 785 ILE Chi-restraints excluded: chain E residue 830 THR Chi-restraints excluded: chain E residue 861 ILE Chi-restraints excluded: chain E residue 908 VAL Chi-restraints excluded: chain E residue 929 MET Chi-restraints excluded: chain E residue 943 VAL Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1069 ILE Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1160 ILE Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1266 LYS Chi-restraints excluded: chain E residue 1341 GLU Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain E residue 1445 THR Chi-restraints excluded: chain E residue 1448 SER Chi-restraints excluded: chain E residue 1450 LEU Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 325 PHE Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 433 SER Chi-restraints excluded: chain F residue 551 SER Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 590 ILE Chi-restraints excluded: chain F residue 720 HIS Chi-restraints excluded: chain F residue 758 ASN Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 969 PHE Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1001 GLU Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1113 ASP Chi-restraints excluded: chain F residue 1138 PHE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1206 ILE Chi-restraints excluded: chain F residue 1274 ASP Chi-restraints excluded: chain F residue 1277 VAL Chi-restraints excluded: chain F residue 1286 PHE Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1407 ILE Chi-restraints excluded: chain F residue 1434 SER Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1615 MET Chi-restraints excluded: chain F residue 1670 ILE Chi-restraints excluded: chain G residue 398 VAL Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 415 THR Chi-restraints excluded: chain H residue 288 ILE Chi-restraints excluded: chain H residue 314 ASN Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 788 ASP Chi-restraints excluded: chain I residue 796 ILE Chi-restraints excluded: chain J residue 375 LYS Chi-restraints excluded: chain J residue 377 ILE Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 402 ASP Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain J residue 444 ILE Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 205 ASN Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 127 GLN Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 143 ASN Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 393 GLU Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 501 MET Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 732 TRP Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 163 MET Chi-restraints excluded: chain O residue 307 SER Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 388 MET Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 795 MET Chi-restraints excluded: chain O residue 830 MET Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 483 HIS Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 565 VAL Chi-restraints excluded: chain P residue 692 SER Chi-restraints excluded: chain P residue 745 ILE Chi-restraints excluded: chain P residue 798 VAL Chi-restraints excluded: chain P residue 1039 VAL Chi-restraints excluded: chain P residue 1074 MET Chi-restraints excluded: chain P residue 1301 ILE Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1408 VAL Chi-restraints excluded: chain Q residue 18 VAL Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 101 PHE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 230 THR Chi-restraints excluded: chain Q residue 256 THR Chi-restraints excluded: chain Q residue 261 ILE Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 288 LEU Chi-restraints excluded: chain Q residue 368 ILE Chi-restraints excluded: chain Q residue 380 THR Chi-restraints excluded: chain Q residue 393 THR Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 429 LYS Chi-restraints excluded: chain Q residue 457 LEU Chi-restraints excluded: chain Q residue 476 ASP Chi-restraints excluded: chain Q residue 507 VAL Chi-restraints excluded: chain Q residue 525 SER Chi-restraints excluded: chain Q residue 573 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 650 ASP Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 706 THR Chi-restraints excluded: chain Q residue 719 ILE Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 753 TYR Chi-restraints excluded: chain Q residue 762 LEU Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 778 VAL Chi-restraints excluded: chain Q residue 830 THR Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 908 VAL Chi-restraints excluded: chain Q residue 972 LEU Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 996 THR Chi-restraints excluded: chain Q residue 997 VAL Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1024 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1160 ILE Chi-restraints excluded: chain Q residue 1197 VAL Chi-restraints excluded: chain Q residue 1238 ILE Chi-restraints excluded: chain Q residue 1266 LYS Chi-restraints excluded: chain Q residue 1297 LYS Chi-restraints excluded: chain Q residue 1424 LEU Chi-restraints excluded: chain Q residue 1530 LYS Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 300 MET Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 408 SER Chi-restraints excluded: chain R residue 522 MET Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 590 ILE Chi-restraints excluded: chain R residue 682 ASP Chi-restraints excluded: chain R residue 720 HIS Chi-restraints excluded: chain R residue 730 VAL Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 986 LEU Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1001 GLU Chi-restraints excluded: chain R residue 1113 ASP Chi-restraints excluded: chain R residue 1128 ASP Chi-restraints excluded: chain R residue 1138 PHE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1182 ASN Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1206 ILE Chi-restraints excluded: chain R residue 1274 ASP Chi-restraints excluded: chain R residue 1286 PHE Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1346 ASN Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1604 ILE Chi-restraints excluded: chain R residue 1615 MET Chi-restraints excluded: chain R residue 1670 ILE Chi-restraints excluded: chain S residue 317 LYS Chi-restraints excluded: chain S residue 398 VAL Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain T residue 288 ILE Chi-restraints excluded: chain T residue 314 ASN Chi-restraints excluded: chain T residue 392 LEU Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 704 GLN Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain U residue 765 LEU Chi-restraints excluded: chain U residue 788 ASP Chi-restraints excluded: chain V residue 357 LEU Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 379 LEU Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain W residue 311 PHE Chi-restraints excluded: chain W residue 466 LEU Chi-restraints excluded: chain W residue 510 VAL Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 647 GLN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 115 THR Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 393 GLU Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 559 LEU Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 732 TRP Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 1536 optimal weight: 8.9990 chunk 1012 optimal weight: 20.0000 chunk 1630 optimal weight: 5.9990 chunk 995 optimal weight: 5.9990 chunk 773 optimal weight: 6.9990 chunk 1133 optimal weight: 30.0000 chunk 1710 optimal weight: 7.9990 chunk 1574 optimal weight: 20.0000 chunk 1362 optimal weight: 6.9990 chunk 141 optimal weight: 40.0000 chunk 1052 optimal weight: 0.9980 overall best weight: 5.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 788 HIS ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1086 ASN ** D1318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 727 ASN E 763 GLN E 999 GLN ** E1127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1195 GLN E1232 HIS ** E1237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1553 GLN ** F 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 176 GLN ** F 219 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 903 ASN F1021 HIS F1159 GLN F1288 ASN ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 292 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 756 ASN ** I 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 337 GLN ** K 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 507 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 688 HIS ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 120 ASN N 205 ASN N 621 HIS ** N 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 801 GLN ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 850 ASN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1318 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P1345 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1473 HIS ** Q 132 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 201 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 299 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 727 ASN Q 763 GLN ** Q1093 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1232 HIS ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1553 GLN ** R 34 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 143 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 176 GLN ** R 219 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 758 ASN R 893 HIS R1346 ASN ** R1428 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 292 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 301 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 749 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 756 ASN ** U 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 688 HIS X 695 GLN ** X 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 120 ASN Z 127 GLN ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 621 HIS ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 801 GLN ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4416 moved from start: 0.7199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.161 136080 Z= 0.352 Angle : 0.847 14.407 184512 Z= 0.438 Chirality : 0.049 0.457 21764 Planarity : 0.005 0.158 23618 Dihedral : 6.440 74.015 18390 Min Nonbonded Distance : 1.986 Molprobity Statistics. All-atom Clashscore : 21.51 Ramachandran Plot: Outliers : 0.41 % Allowed : 9.58 % Favored : 90.01 % Rotamer: Outliers : 2.80 % Allowed : 20.66 % Favored : 76.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.07 % 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: -1.00 (0.06), residues: 17165 helix: 0.31 (0.05), residues: 10189 sheet: 0.59 (0.20), residues: 672 loop : -2.45 (0.08), residues: 6304 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.003 TRP D1450 HIS 0.017 0.002 HIS P 260 PHE 0.055 0.003 PHE E 718 TYR 0.046 0.002 TYR E1158 ARG 0.013 0.001 ARG E 225 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 34330 Ramachandran restraints generated. 17165 Oldfield, 0 Emsley, 17165 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1305 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 900 time to evaluate : 10.956 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: 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: 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: symmetry clash REVERT: A 119 GLU cc_start: 0.2430 (OUTLIER) cc_final: 0.0218 (tt0) REVERT: A 205 ASN cc_start: -0.0817 (OUTLIER) cc_final: -0.2762 (m110) REVERT: A 441 MET cc_start: -0.0268 (mtp) cc_final: -0.0565 (ptm) REVERT: A 739 MET cc_start: -0.2722 (ptp) cc_final: -0.4854 (mmm) REVERT: A 814 MET cc_start: 0.0248 (mtm) cc_final: -0.1392 (mmt) REVERT: C 1310 MET cc_start: 0.1115 (mmm) cc_final: 0.0665 (mmm) REVERT: D 173 MET cc_start: 0.3102 (mpp) cc_final: 0.2431 (mmt) REVERT: D 260 HIS cc_start: 0.4174 (OUTLIER) cc_final: 0.2824 (m-70) REVERT: D 769 ARG cc_start: 0.5729 (mtm-85) cc_final: 0.5023 (tpt-90) REVERT: D 1388 PHE cc_start: 0.5925 (OUTLIER) cc_final: 0.5465 (p90) REVERT: E 101 PHE cc_start: 0.4790 (OUTLIER) cc_final: 0.4323 (m-80) REVERT: E 371 PHE cc_start: 0.6556 (m-80) cc_final: 0.6139 (p90) REVERT: E 386 SER cc_start: 0.6932 (p) cc_final: 0.6221 (t) REVERT: E 457 LEU cc_start: 0.6581 (OUTLIER) cc_final: 0.6198 (tt) REVERT: E 747 ILE cc_start: 0.8099 (OUTLIER) cc_final: 0.7725 (pt) REVERT: E 780 HIS cc_start: 0.7582 (OUTLIER) cc_final: 0.7328 (t70) REVERT: E 785 ILE cc_start: 0.4900 (OUTLIER) cc_final: 0.4486 (mm) REVERT: E 848 MET cc_start: 0.7492 (mmt) cc_final: 0.6962 (mmt) REVERT: E 878 PHE cc_start: 0.7239 (OUTLIER) cc_final: 0.6876 (m-10) REVERT: E 1016 LEU cc_start: 0.6789 (tp) cc_final: 0.6495 (tp) REVERT: E 1560 MET cc_start: 0.4002 (tpp) cc_final: 0.1081 (mtp) REVERT: F 1142 GLU cc_start: 0.3625 (OUTLIER) cc_final: 0.0934 (mm-30) REVERT: F 1278 GLU cc_start: 0.5774 (OUTLIER) cc_final: 0.5525 (tm-30) REVERT: F 1382 TYR cc_start: 0.4787 (t80) cc_final: 0.4117 (t80) REVERT: F 1432 LEU cc_start: 0.6014 (mp) cc_final: 0.5679 (mt) REVERT: F 1480 MET cc_start: 0.5149 (mmm) cc_final: 0.4086 (mmm) REVERT: G 317 LYS cc_start: 0.7477 (OUTLIER) cc_final: 0.7024 (pttp) REVERT: H 529 LYS cc_start: 0.4338 (tppt) cc_final: 0.3543 (tppt) REVERT: I 788 ASP cc_start: 0.4063 (OUTLIER) cc_final: 0.3499 (m-30) REVERT: J 357 LEU cc_start: 0.4877 (pp) cc_final: 0.4631 (pp) REVERT: J 365 SER cc_start: 0.7572 (m) cc_final: 0.6836 (t) REVERT: K 333 GLU cc_start: 0.7223 (pm20) cc_final: 0.6342 (tp30) REVERT: K 337 GLN cc_start: 0.5464 (pt0) cc_final: 0.4373 (mm110) REVERT: M 54 PHE cc_start: -0.0475 (OUTLIER) cc_final: -0.0984 (t80) REVERT: M 205 ASN cc_start: -0.1388 (OUTLIER) cc_final: -0.2695 (m110) REVERT: M 739 MET cc_start: -0.2901 (ptp) cc_final: -0.4836 (mmm) REVERT: M 814 MET cc_start: 0.0159 (mtm) cc_final: -0.1475 (mmt) REVERT: N 305 ILE cc_start: 0.6809 (OUTLIER) cc_final: 0.6405 (mt) REVERT: P 260 HIS cc_start: 0.3802 (OUTLIER) cc_final: 0.2489 (m-70) REVERT: P 769 ARG cc_start: 0.5547 (mtm-85) cc_final: 0.4729 (tpt-90) REVERT: P 896 MET cc_start: 0.2661 (tpt) cc_final: 0.1120 (ttp) REVERT: P 1054 MET cc_start: 0.0402 (ptt) cc_final: 0.0124 (ptt) REVERT: P 1451 LEU cc_start: 0.7291 (tt) cc_final: 0.6969 (tp) REVERT: Q 101 PHE cc_start: 0.4874 (OUTLIER) cc_final: 0.4536 (m-80) REVERT: Q 386 SER cc_start: 0.6883 (p) cc_final: 0.6231 (t) REVERT: Q 457 LEU cc_start: 0.6599 (OUTLIER) cc_final: 0.6223 (tt) REVERT: Q 1560 MET cc_start: 0.4547 (tpp) cc_final: 0.1556 (mtp) REVERT: R 200 LEU cc_start: 0.3868 (OUTLIER) cc_final: 0.3609 (mm) REVERT: R 409 MET cc_start: 0.2288 (tmm) cc_final: 0.1870 (tmm) REVERT: R 1142 GLU cc_start: 0.3595 (OUTLIER) cc_final: 0.0913 (mm-30) REVERT: R 1382 TYR cc_start: 0.5111 (t80) cc_final: 0.4529 (t80) REVERT: R 1432 LEU cc_start: 0.6049 (mp) cc_final: 0.5728 (mt) REVERT: R 1459 LEU cc_start: 0.6938 (tp) cc_final: 0.6708 (tt) REVERT: S 317 LYS cc_start: 0.7483 (OUTLIER) cc_final: 0.6995 (pttm) REVERT: T 339 MET cc_start: 0.4323 (mmp) cc_final: 0.3527 (mmm) REVERT: T 392 LEU cc_start: 0.0908 (OUTLIER) cc_final: 0.0507 (tp) REVERT: U 788 ASP cc_start: 0.4149 (OUTLIER) cc_final: 0.3545 (m-30) REVERT: V 365 SER cc_start: 0.7941 (m) cc_final: 0.7248 (t) REVERT: W 333 GLU cc_start: 0.6765 (pm20) cc_final: 0.5656 (tp30) REVERT: Z 305 ILE cc_start: 0.6671 (OUTLIER) cc_final: 0.6298 (mt) REVERT: Z 614 ARG cc_start: 0.4428 (mmp80) cc_final: 0.4143 (mpt180) outliers start: 405 outliers final: 305 residues processed: 1237 average time/residue: 1.0565 time to fit residues: 2366.1286 Evaluate side-chains 1156 residues out of total 15797 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 825 time to evaluate : 10.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 THR Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain A residue 82 ASP Chi-restraints excluded: chain A residue 119 GLU Chi-restraints excluded: chain A residue 137 ASP Chi-restraints excluded: chain A residue 205 ASN Chi-restraints excluded: chain A residue 271 VAL Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 307 SER Chi-restraints excluded: chain C residue 410 VAL Chi-restraints excluded: chain C residue 520 LEU Chi-restraints excluded: chain C residue 748 THR Chi-restraints excluded: chain C residue 871 VAL Chi-restraints excluded: chain C residue 908 GLU Chi-restraints excluded: chain C residue 959 TYR Chi-restraints excluded: chain C residue 1027 ILE Chi-restraints excluded: chain D residue 260 HIS Chi-restraints excluded: chain D residue 472 VAL Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 565 VAL Chi-restraints excluded: chain D residue 692 SER Chi-restraints excluded: chain D residue 745 ILE Chi-restraints excluded: chain D residue 796 ASN Chi-restraints excluded: chain D residue 798 VAL Chi-restraints excluded: chain D residue 1039 VAL Chi-restraints excluded: chain D residue 1383 PHE Chi-restraints excluded: chain D residue 1388 PHE Chi-restraints excluded: chain D residue 1451 LEU Chi-restraints excluded: chain E residue 18 VAL Chi-restraints excluded: chain E residue 81 ILE Chi-restraints excluded: chain E residue 101 PHE Chi-restraints excluded: chain E residue 206 VAL Chi-restraints excluded: chain E residue 258 ILE Chi-restraints excluded: chain E residue 259 SER Chi-restraints excluded: chain E residue 288 LEU Chi-restraints excluded: chain E residue 298 VAL Chi-restraints excluded: chain E residue 368 ILE Chi-restraints excluded: chain E residue 380 THR Chi-restraints excluded: chain E residue 393 THR Chi-restraints excluded: chain E residue 415 PHE Chi-restraints excluded: chain E residue 457 LEU Chi-restraints excluded: chain E residue 507 VAL Chi-restraints excluded: chain E residue 522 ILE Chi-restraints excluded: chain E residue 525 SER Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 600 ASN Chi-restraints excluded: chain E residue 606 THR Chi-restraints excluded: chain E residue 637 VAL Chi-restraints excluded: chain E residue 652 THR Chi-restraints excluded: chain E residue 665 THR Chi-restraints excluded: chain E residue 747 ILE Chi-restraints excluded: chain E residue 753 TYR Chi-restraints excluded: chain E residue 771 LEU Chi-restraints excluded: chain E residue 774 ILE Chi-restraints excluded: chain E residue 778 VAL Chi-restraints excluded: chain E residue 780 HIS Chi-restraints excluded: chain E residue 782 VAL Chi-restraints excluded: chain E residue 785 ILE Chi-restraints excluded: chain E residue 830 THR Chi-restraints excluded: chain E residue 861 ILE Chi-restraints excluded: chain E residue 878 PHE Chi-restraints excluded: chain E residue 908 VAL Chi-restraints excluded: chain E residue 929 MET Chi-restraints excluded: chain E residue 982 ILE Chi-restraints excluded: chain E residue 1011 GLU Chi-restraints excluded: chain E residue 1024 LEU Chi-restraints excluded: chain E residue 1033 PHE Chi-restraints excluded: chain E residue 1069 ILE Chi-restraints excluded: chain E residue 1093 ASN Chi-restraints excluded: chain E residue 1124 ASP Chi-restraints excluded: chain E residue 1160 ILE Chi-restraints excluded: chain E residue 1197 VAL Chi-restraints excluded: chain E residue 1213 THR Chi-restraints excluded: chain E residue 1297 LYS Chi-restraints excluded: chain E residue 1311 LEU Chi-restraints excluded: chain E residue 1341 GLU Chi-restraints excluded: chain E residue 1424 LEU Chi-restraints excluded: chain E residue 1445 THR Chi-restraints excluded: chain E residue 1448 SER Chi-restraints excluded: chain E residue 1530 LYS Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 218 HIS Chi-restraints excluded: chain F residue 331 ILE Chi-restraints excluded: chain F residue 389 LEU Chi-restraints excluded: chain F residue 408 SER Chi-restraints excluded: chain F residue 433 SER Chi-restraints excluded: chain F residue 551 SER Chi-restraints excluded: chain F residue 564 ASP Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 590 ILE Chi-restraints excluded: chain F residue 713 PHE Chi-restraints excluded: chain F residue 720 HIS Chi-restraints excluded: chain F residue 730 VAL Chi-restraints excluded: chain F residue 864 LEU Chi-restraints excluded: chain F residue 920 ILE Chi-restraints excluded: chain F residue 926 LEU Chi-restraints excluded: chain F residue 928 LEU Chi-restraints excluded: chain F residue 940 ASN Chi-restraints excluded: chain F residue 958 SER Chi-restraints excluded: chain F residue 969 PHE Chi-restraints excluded: chain F residue 1000 LEU Chi-restraints excluded: chain F residue 1001 GLU Chi-restraints excluded: chain F residue 1056 LEU Chi-restraints excluded: chain F residue 1113 ASP Chi-restraints excluded: chain F residue 1138 PHE Chi-restraints excluded: chain F residue 1139 ILE Chi-restraints excluded: chain F residue 1142 GLU Chi-restraints excluded: chain F residue 1144 VAL Chi-restraints excluded: chain F residue 1153 TYR Chi-restraints excluded: chain F residue 1160 TYR Chi-restraints excluded: chain F residue 1173 THR Chi-restraints excluded: chain F residue 1181 VAL Chi-restraints excluded: chain F residue 1195 PHE Chi-restraints excluded: chain F residue 1206 ILE Chi-restraints excluded: chain F residue 1274 ASP Chi-restraints excluded: chain F residue 1278 GLU Chi-restraints excluded: chain F residue 1309 LEU Chi-restraints excluded: chain F residue 1313 ILE Chi-restraints excluded: chain F residue 1358 VAL Chi-restraints excluded: chain F residue 1363 ILE Chi-restraints excluded: chain F residue 1372 THR Chi-restraints excluded: chain F residue 1373 ASP Chi-restraints excluded: chain F residue 1387 THR Chi-restraints excluded: chain F residue 1426 VAL Chi-restraints excluded: chain F residue 1434 SER Chi-restraints excluded: chain F residue 1503 THR Chi-restraints excluded: chain F residue 1615 MET Chi-restraints excluded: chain F residue 1670 ILE Chi-restraints excluded: chain G residue 317 LYS Chi-restraints excluded: chain G residue 411 ASN Chi-restraints excluded: chain G residue 415 THR Chi-restraints excluded: chain H residue 386 LEU Chi-restraints excluded: chain I residue 640 LEU Chi-restraints excluded: chain I residue 690 GLN Chi-restraints excluded: chain I residue 701 GLU Chi-restraints excluded: chain I residue 758 LEU Chi-restraints excluded: chain I residue 788 ASP Chi-restraints excluded: chain I residue 796 ILE Chi-restraints excluded: chain J residue 379 LEU Chi-restraints excluded: chain J residue 411 ASN Chi-restraints excluded: chain K residue 334 GLU Chi-restraints excluded: chain K residue 429 LEU Chi-restraints excluded: chain K residue 513 LEU Chi-restraints excluded: chain L residue 745 TYR Chi-restraints excluded: chain L residue 766 ILE Chi-restraints excluded: chain M residue 16 LYS Chi-restraints excluded: chain M residue 23 ASN Chi-restraints excluded: chain M residue 54 PHE Chi-restraints excluded: chain M residue 82 ASP Chi-restraints excluded: chain M residue 116 LYS Chi-restraints excluded: chain M residue 137 ASP Chi-restraints excluded: chain M residue 205 ASN Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 45 SER Chi-restraints excluded: chain N residue 79 SER Chi-restraints excluded: chain N residue 116 LYS Chi-restraints excluded: chain N residue 120 ASN Chi-restraints excluded: chain N residue 129 LEU Chi-restraints excluded: chain N residue 139 PHE Chi-restraints excluded: chain N residue 143 ASN Chi-restraints excluded: chain N residue 144 LEU Chi-restraints excluded: chain N residue 305 ILE Chi-restraints excluded: chain N residue 465 ILE Chi-restraints excluded: chain N residue 559 LEU Chi-restraints excluded: chain N residue 568 ASP Chi-restraints excluded: chain N residue 569 VAL Chi-restraints excluded: chain N residue 630 ARG Chi-restraints excluded: chain N residue 644 TYR Chi-restraints excluded: chain N residue 675 VAL Chi-restraints excluded: chain N residue 732 TRP Chi-restraints excluded: chain N residue 808 ASN Chi-restraints excluded: chain N residue 824 MET Chi-restraints excluded: chain N residue 828 THR Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 307 SER Chi-restraints excluded: chain O residue 331 LEU Chi-restraints excluded: chain O residue 410 VAL Chi-restraints excluded: chain O residue 748 THR Chi-restraints excluded: chain O residue 871 VAL Chi-restraints excluded: chain O residue 1027 ILE Chi-restraints excluded: chain P residue 260 HIS Chi-restraints excluded: chain P residue 452 MET Chi-restraints excluded: chain P residue 515 VAL Chi-restraints excluded: chain P residue 692 SER Chi-restraints excluded: chain P residue 745 ILE Chi-restraints excluded: chain P residue 796 ASN Chi-restraints excluded: chain P residue 798 VAL Chi-restraints excluded: chain P residue 1039 VAL Chi-restraints excluded: chain P residue 1383 PHE Chi-restraints excluded: chain P residue 1408 VAL Chi-restraints excluded: chain Q residue 18 VAL Chi-restraints excluded: chain Q residue 81 ILE Chi-restraints excluded: chain Q residue 101 PHE Chi-restraints excluded: chain Q residue 117 LEU Chi-restraints excluded: chain Q residue 155 ILE Chi-restraints excluded: chain Q residue 206 VAL Chi-restraints excluded: chain Q residue 261 ILE Chi-restraints excluded: chain Q residue 263 SER Chi-restraints excluded: chain Q residue 268 THR Chi-restraints excluded: chain Q residue 288 LEU Chi-restraints excluded: chain Q residue 368 ILE Chi-restraints excluded: chain Q residue 380 THR Chi-restraints excluded: chain Q residue 393 THR Chi-restraints excluded: chain Q residue 415 PHE Chi-restraints excluded: chain Q residue 457 LEU Chi-restraints excluded: chain Q residue 507 VAL Chi-restraints excluded: chain Q residue 525 SER Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 VAL Chi-restraints excluded: chain Q residue 606 THR Chi-restraints excluded: chain Q residue 634 ILE Chi-restraints excluded: chain Q residue 637 VAL Chi-restraints excluded: chain Q residue 652 THR Chi-restraints excluded: chain Q residue 665 THR Chi-restraints excluded: chain Q residue 727 ASN Chi-restraints excluded: chain Q residue 747 ILE Chi-restraints excluded: chain Q residue 753 TYR Chi-restraints excluded: chain Q residue 771 LEU Chi-restraints excluded: chain Q residue 774 ILE Chi-restraints excluded: chain Q residue 778 VAL Chi-restraints excluded: chain Q residue 823 ILE Chi-restraints excluded: chain Q residue 837 ASP Chi-restraints excluded: chain Q residue 844 TYR Chi-restraints excluded: chain Q residue 861 ILE Chi-restraints excluded: chain Q residue 908 VAL Chi-restraints excluded: chain Q residue 972 LEU Chi-restraints excluded: chain Q residue 982 ILE Chi-restraints excluded: chain Q residue 996 THR Chi-restraints excluded: chain Q residue 997 VAL Chi-restraints excluded: chain Q residue 1011 GLU Chi-restraints excluded: chain Q residue 1024 LEU Chi-restraints excluded: chain Q residue 1033 PHE Chi-restraints excluded: chain Q residue 1124 ASP Chi-restraints excluded: chain Q residue 1160 ILE Chi-restraints excluded: chain Q residue 1197 VAL Chi-restraints excluded: chain Q residue 1295 PHE Chi-restraints excluded: chain Q residue 1297 LYS Chi-restraints excluded: chain Q residue 1311 LEU Chi-restraints excluded: chain Q residue 1530 LYS Chi-restraints excluded: chain R residue 37 LEU Chi-restraints excluded: chain R residue 200 LEU Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain R residue 218 HIS Chi-restraints excluded: chain R residue 300 MET Chi-restraints excluded: chain R residue 389 LEU Chi-restraints excluded: chain R residue 408 SER Chi-restraints excluded: chain R residue 522 MET Chi-restraints excluded: chain R residue 565 TYR Chi-restraints excluded: chain R residue 590 ILE Chi-restraints excluded: chain R residue 685 LEU Chi-restraints excluded: chain R residue 720 HIS Chi-restraints excluded: chain R residue 730 VAL Chi-restraints excluded: chain R residue 864 LEU Chi-restraints excluded: chain R residue 920 ILE Chi-restraints excluded: chain R residue 926 LEU Chi-restraints excluded: chain R residue 928 LEU Chi-restraints excluded: chain R residue 940 ASN Chi-restraints excluded: chain R residue 958 SER Chi-restraints excluded: chain R residue 1000 LEU Chi-restraints excluded: chain R residue 1001 GLU Chi-restraints excluded: chain R residue 1056 LEU Chi-restraints excluded: chain R residue 1113 ASP Chi-restraints excluded: chain R residue 1138 PHE Chi-restraints excluded: chain R residue 1139 ILE Chi-restraints excluded: chain R residue 1142 GLU Chi-restraints excluded: chain R residue 1144 VAL Chi-restraints excluded: chain R residue 1153 TYR Chi-restraints excluded: chain R residue 1160 TYR Chi-restraints excluded: chain R residue 1173 THR Chi-restraints excluded: chain R residue 1181 VAL Chi-restraints excluded: chain R residue 1182 ASN Chi-restraints excluded: chain R residue 1195 PHE Chi-restraints excluded: chain R residue 1206 ILE Chi-restraints excluded: chain R residue 1274 ASP Chi-restraints excluded: chain R residue 1313 ILE Chi-restraints excluded: chain R residue 1358 VAL Chi-restraints excluded: chain R residue 1372 THR Chi-restraints excluded: chain R residue 1373 ASP Chi-restraints excluded: chain R residue 1387 THR Chi-restraints excluded: chain R residue 1427 LEU Chi-restraints excluded: chain R residue 1434 SER Chi-restraints excluded: chain R residue 1503 THR Chi-restraints excluded: chain R residue 1615 MET Chi-restraints excluded: chain R residue 1670 ILE Chi-restraints excluded: chain S residue 317 LYS Chi-restraints excluded: chain S residue 411 ASN Chi-restraints excluded: chain S residue 415 THR Chi-restraints excluded: chain S residue 440 VAL Chi-restraints excluded: chain T residue 392 LEU Chi-restraints excluded: chain U residue 640 LEU Chi-restraints excluded: chain U residue 690 GLN Chi-restraints excluded: chain U residue 758 LEU Chi-restraints excluded: chain U residue 765 LEU Chi-restraints excluded: chain U residue 788 ASP Chi-restraints excluded: chain V residue 375 LYS Chi-restraints excluded: chain V residue 379 LEU Chi-restraints excluded: chain V residue 388 CYS Chi-restraints excluded: chain V residue 406 PHE Chi-restraints excluded: chain V residue 411 ASN Chi-restraints excluded: chain V residue 415 THR Chi-restraints excluded: chain W residue 311 PHE Chi-restraints excluded: chain W residue 466 LEU Chi-restraints excluded: chain W residue 510 VAL Chi-restraints excluded: chain W residue 515 ASN Chi-restraints excluded: chain X residue 647 GLN Chi-restraints excluded: chain X residue 751 LEU Chi-restraints excluded: chain Z residue 22 LEU Chi-restraints excluded: chain Z residue 45 SER Chi-restraints excluded: chain Z residue 79 SER Chi-restraints excluded: chain Z residue 116 LYS Chi-restraints excluded: chain Z residue 120 ASN Chi-restraints excluded: chain Z residue 124 SER Chi-restraints excluded: chain Z residue 129 LEU Chi-restraints excluded: chain Z residue 139 PHE Chi-restraints excluded: chain Z residue 143 ASN Chi-restraints excluded: chain Z residue 144 LEU Chi-restraints excluded: chain Z residue 305 ILE Chi-restraints excluded: chain Z residue 384 VAL Chi-restraints excluded: chain Z residue 465 ILE Chi-restraints excluded: chain Z residue 559 LEU Chi-restraints excluded: chain Z residue 569 VAL Chi-restraints excluded: chain Z residue 630 ARG Chi-restraints excluded: chain Z residue 644 TYR Chi-restraints excluded: chain Z residue 675 VAL Chi-restraints excluded: chain Z residue 732 TRP Chi-restraints excluded: chain Z residue 775 LEU Chi-restraints excluded: chain Z residue 808 ASN Chi-restraints excluded: chain Z residue 824 MET Chi-restraints excluded: chain Z residue 828 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1717 random chunks: chunk 835 optimal weight: 8.9990 chunk 1081 optimal weight: 40.0000 chunk 1450 optimal weight: 0.0970 chunk 417 optimal weight: 1.9990 chunk 1255 optimal weight: 5.9990 chunk 201 optimal weight: 10.0000 chunk 378 optimal weight: 0.9990 chunk 1364 optimal weight: 7.9990 chunk 570 optimal weight: 1.9990 chunk 1400 optimal weight: 5.9990 chunk 172 optimal weight: 7.9990 overall best weight: 2.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 616 ASN ** D 788 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1318 HIS ** E 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 999 GLN E1093 ASN E1110 HIS E1127 ASN E1140 GLN ** E1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1237 ASN ** E1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1493 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E1553 GLN ** F 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 143 ASN ** F 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 758 ASN F 903 ASN F1346 ASN ** F1606 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 292 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 301 HIS ** G 324 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 445 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 355 GLN ** K 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 688 HIS L 774 ASN L 777 ASN ** L 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 260 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 616 ASN P 850 ASN ** P1037 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P1058 ASN P1318 HIS Q 201 ASN ** Q 454 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 677 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 727 ASN Q1143 GLN ** Q1155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1245 GLN ** Q1429 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q1535 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q1553 GLN ** R 38 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 105 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 143 ASN ** R 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 426 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 539 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 557 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 646 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 777 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R1428 GLN ** S 292 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 301 HIS ** S 328 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 348 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 291 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 695 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 771 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 359 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 387 GLN ** X 819 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 141 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 770 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 802 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5168 r_free = 0.5168 target = 0.229265 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.5007 r_free = 0.5007 target = 0.215521 restraints weight = 494958.154| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.4985 r_free = 0.4985 target = 0.213497 restraints weight = 379773.701| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.4961 r_free = 0.4961 target = 0.211313 restraints weight = 289521.955| |-----------------------------------------------------------------------------| r_work (final): 0.4936 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4293 moved from start: 0.7352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.083 136080 Z= 0.212 Angle : 0.734 15.998 184512 Z= 0.373 Chirality : 0.044 0.336 21764 Planarity : 0.005 0.157 23618 Dihedral : 6.036 71.638 18384 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 17.00 Ramachandran Plot: Outliers : 0.33 % Allowed : 8.00 % Favored : 91.67 % Rotamer: Outliers : 2.32 % Allowed : 21.69 % Favored : 75.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.86 % Cis-general : 0.05 % Twisted Proline : 1.29 % Twisted General : 0.02 % 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: -0.70 (0.06), residues: 17165 helix: 0.58 (0.05), residues: 10201 sheet: 0.68 (0.20), residues: 672 loop : -2.40 (0.08), residues: 6292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP D1450 HIS 0.014 0.001 HIS Q 729 PHE 0.041 0.002 PHE F 228 TYR 0.045 0.002 TYR R 830 ARG 0.010 0.000 ARG E 225 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 39693.63 seconds wall clock time: 691 minutes 38.94 seconds (41498.94 seconds total)