Starting phenix.real_space_refine on Sun Apr 7 10:20:34 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7elh_31183/04_2024/7elh_31183.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7elh_31183/04_2024/7elh_31183.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7elh_31183/04_2024/7elh_31183.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7elh_31183/04_2024/7elh_31183.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7elh_31183/04_2024/7elh_31183.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7elh_31183/04_2024/7elh_31183.pdb" } resolution = 3.3 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= 0.002 sd= 0.004 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: 6 Type Number sf(0) Gaussians P 311 5.49 5 S 618 5.16 5 C 70031 2.51 5 N 19050 2.21 5 O 21887 1.98 5 H 3098 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 96": "OD1" <-> "OD2" Residue "A ARG 100": "NH1" <-> "NH2" Residue "A ARG 101": "NH1" <-> "NH2" Residue "A ARG 105": "NH1" <-> "NH2" Residue "A TYR 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 123": "NH1" <-> "NH2" Residue "A TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 172": "NH1" <-> "NH2" Residue "A TYR 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 201": "NH1" <-> "NH2" Residue "A PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 260": "NH1" <-> "NH2" Residue "A ARG 262": "NH1" <-> "NH2" Residue "A ARG 264": "NH1" <-> "NH2" Residue "A ASP 299": "OD1" <-> "OD2" Residue "A ASP 309": "OD1" <-> "OD2" Residue "A ARG 312": "NH1" <-> "NH2" Residue "A ARG 364": "NH1" <-> "NH2" Residue "A ARG 365": "NH1" <-> "NH2" Residue "A GLU 450": "OE1" <-> "OE2" Residue "A GLU 453": "OE1" <-> "OE2" Residue "A TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 471": "OD1" <-> "OD2" Residue "A ASP 531": "OD1" <-> "OD2" Residue "A ARG 545": "NH1" <-> "NH2" Residue "A ARG 562": "NH1" <-> "NH2" Residue "A TYR 574": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 579": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 624": "NH1" <-> "NH2" Residue "A ASP 637": "OD1" <-> "OD2" Residue "A TYR 725": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 732": "NH1" <-> "NH2" Residue "B TYR 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 74": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 91": "OD1" <-> "OD2" Residue "B TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 141": "OE1" <-> "OE2" Residue "B TYR 207": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 287": "OE1" <-> "OE2" Residue "B GLU 298": "OE1" <-> "OE2" Residue "B GLU 301": "OE1" <-> "OE2" Residue "B ASP 305": "OD1" <-> "OD2" Residue "B PHE 308": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 336": "OE1" <-> "OE2" Residue "B TYR 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 376": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 410": "OE1" <-> "OE2" Residue "B ARG 412": "NH1" <-> "NH2" Residue "B TYR 430": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 492": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 548": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 598": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 629": "OD1" <-> "OD2" Residue "B GLU 630": "OE1" <-> "OE2" Residue "B PHE 673": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 786": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 804": "OE1" <-> "OE2" Residue "B TYR 841": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 858": "OE1" <-> "OE2" Residue "B TYR 872": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 933": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 939": "OE1" <-> "OE2" Residue "B GLU 994": "OE1" <-> "OE2" Residue "B TYR 1017": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1054": "OE1" <-> "OE2" Residue "B ASP 1087": "OD1" <-> "OD2" Residue "B PHE 1106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1152": "OE1" <-> "OE2" Residue "B ASP 1190": "OD1" <-> "OD2" Residue "B ASP 1203": "OD1" <-> "OD2" Residue "B TYR 1241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 1244": "OD1" <-> "OD2" Residue "D PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 240": "OE1" <-> "OE2" Residue "D ASP 259": "OD1" <-> "OD2" Residue "D TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 329": "OE1" <-> "OE2" Residue "D PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 452": "OE1" <-> "OE2" Residue "D GLU 478": "OE1" <-> "OE2" Residue "D TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 628": "OD1" <-> "OD2" Residue "D ASP 641": "OD1" <-> "OD2" Residue "D GLU 660": "OE1" <-> "OE2" Residue "D GLU 707": "OE1" <-> "OE2" Residue "D TYR 721": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 727": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 757": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 946": "OD1" <-> "OD2" Residue "D TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 950": "OD1" <-> "OD2" Residue "D PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 985": "OE1" <-> "OE2" Residue "D ASP 991": "OD1" <-> "OD2" Residue "D PHE 1085": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 1127": "OD1" <-> "OD2" Residue "D TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 1168": "OE1" <-> "OE2" Residue "D GLU 1169": "OE1" <-> "OE2" Residue "D PHE 1180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 1187": "OD1" <-> "OD2" Residue "D TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 1232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 1252": "OD1" <-> "OD2" Residue "D TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 78": "OE1" <-> "OE2" Residue "e ASP 82": "OD1" <-> "OD2" Residue "e GLU 104": "OE1" <-> "OE2" Residue "e GLU 156": "OE1" <-> "OE2" Residue "E PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 251": "OD1" <-> "OD2" Residue "E PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 368": "OD1" <-> "OD2" Residue "E TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 446": "OE1" <-> "OE2" Residue "E PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 452": "OE1" <-> "OE2" Residue "E GLU 485": "OE1" <-> "OE2" Residue "E TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 513": "OE1" <-> "OE2" Residue "E PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 610": "OD1" <-> "OD2" Residue "E PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 707": "OE1" <-> "OE2" Residue "E TYR 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 760": "OE1" <-> "OE2" Residue "E GLU 770": "OE1" <-> "OE2" Residue "E TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 818": "OE1" <-> "OE2" Residue "E TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 943": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 965": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 981": "OD1" <-> "OD2" Residue "E TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1085": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 1126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 1232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 1249": "OE1" <-> "OE2" Residue "E TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 218": "NH1" <-> "NH2" Residue "F PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 259": "OD1" <-> "OD2" Residue "F ASP 279": "OD1" <-> "OD2" Residue "F TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 368": "OD1" <-> "OD2" Residue "F TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 513": "OE1" <-> "OE2" Residue "F ARG 582": "NH1" <-> "NH2" Residue "F PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 609": "OD1" <-> "OD2" Residue "F ASP 610": "OD1" <-> "OD2" Residue "F ASP 641": "OD1" <-> "OD2" Residue "F GLU 707": "OE1" <-> "OE2" Residue "F TYR 721": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 770": "OE1" <-> "OE2" Residue "F TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 921": "OD1" <-> "OD2" Residue "F TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 985": "OE1" <-> "OE2" Residue "F ASP 991": "OD1" <-> "OD2" Residue "F TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 1110": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 1168": "OE1" <-> "OE2" Residue "F PHE 1180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 82": "OD1" <-> "OD2" Residue "G PHE 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 251": "OD1" <-> "OD2" Residue "G TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 317": "OD1" <-> "OD2" Residue "G PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 368": "OD1" <-> "OD2" Residue "G TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 400": "OE1" <-> "OE2" Residue "G TYR 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 446": "OE1" <-> "OE2" Residue "G PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 478": "OE1" <-> "OE2" Residue "G TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 641": "OD1" <-> "OD2" Residue "G PHE 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 707": "OE1" <-> "OE2" Residue "G TYR 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 737": "OE1" <-> "OE2" Residue "G GLU 770": "OE1" <-> "OE2" Residue "G TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 909": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 1029": "OE1" <-> "OE2" Residue "G PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 1068": "OD1" <-> "OD2" Residue "G PHE 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 1126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 1169": "OE1" <-> "OE2" Residue "G TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 1210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 1232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 1249": "OE1" <-> "OE2" Residue "G TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 215": "OD1" <-> "OD2" Residue "H ASP 251": "OD1" <-> "OD2" Residue "H ASP 259": "OD1" <-> "OD2" Residue "H TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 368": "OD1" <-> "OD2" Residue "H TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 480": "OE1" <-> "OE2" Residue "H GLU 485": "OE1" <-> "OE2" Residue "H TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 513": "OE1" <-> "OE2" Residue "H GLU 565": "OE1" <-> "OE2" Residue "H TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 660": "OE1" <-> "OE2" Residue "H TYR 721": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 757": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 760": "OE1" <-> "OE2" Residue "H TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 943": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 1014": "OE1" <-> "OE2" Residue "H PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 1064": "OD1" <-> "OD2" Residue "H TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 1168": "OE1" <-> "OE2" Residue "H PHE 1180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 78": "OE1" <-> "OE2" Residue "i TYR 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 319": "OD1" <-> "OD2" Residue "I PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 398": "OD1" <-> "OD2" Residue "I TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 446": "OE1" <-> "OE2" Residue "I PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 513": "OE1" <-> "OE2" Residue "I GLU 565": "OE1" <-> "OE2" Residue "I PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 628": "OD1" <-> "OD2" Residue "I ASP 641": "OD1" <-> "OD2" Residue "I ASP 665": "OD1" <-> "OD2" Residue "I TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 727": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 737": "OE1" <-> "OE2" Residue "I TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 818": "OE1" <-> "OE2" Residue "I TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 878": "OD1" <-> "OD2" Residue "I TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 909": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 943": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 967": "OE1" <-> "OE2" Residue "I PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 978": "OD1" <-> "OD2" Residue "I ASP 981": "OD1" <-> "OD2" Residue "I TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 1009": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 1105": "OE1" <-> "OE2" Residue "I TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 1169": "OE1" <-> "OE2" Residue "I PHE 1180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 1249": "OE1" <-> "OE2" Residue "I ASP 1252": "OD1" <-> "OD2" Residue "I TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 218": "NH1" <-> "NH2" Residue "J PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 259": "OD1" <-> "OD2" Residue "J TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 315": "OD1" <-> "OD2" Residue "J PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 368": "OD1" <-> "OD2" Residue "J TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 434": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 452": "OE1" <-> "OE2" Residue "J GLU 485": "OE1" <-> "OE2" Residue "J TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 628": "OD1" <-> "OD2" Residue "J PHE 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 721": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 757": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 798": "OD1" <-> "OD2" Residue "J TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 911": "OD1" <-> "OD2" Residue "J PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 926": "OE1" <-> "OE2" Residue "J GLU 940": "OE1" <-> "OE2" Residue "J TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 991": "OD1" <-> "OD2" Residue "J TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 1096": "OD1" <-> "OD2" Residue "J ASP 1127": "OD1" <-> "OD2" Residue "J TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 1156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 1168": "OE1" <-> "OE2" Residue "J PHE 1180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 3": "NH1" <-> "NH2" Residue "k GLU 67": "OE1" <-> "OE2" Residue "k ASP 112": "OD1" <-> "OD2" Residue "k GLU 142": "OE1" <-> "OE2" Residue "K ASP 251": "OD1" <-> "OD2" Residue "K PHE 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 319": "OD1" <-> "OD2" Residue "K PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 364": "OE1" <-> "OE2" Residue "K PHE 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 368": "OD1" <-> "OD2" Residue "K TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 446": "OE1" <-> "OE2" Residue "K PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 480": "OE1" <-> "OE2" Residue "K GLU 485": "OE1" <-> "OE2" Residue "K TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 513": "OE1" <-> "OE2" Residue "K PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 610": "OD1" <-> "OD2" Residue "K TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 707": "OE1" <-> "OE2" Residue "K TYR 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 737": "OE1" <-> "OE2" Residue "K GLU 760": "OE1" <-> "OE2" Residue "K TYR 781": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 818": "OE1" <-> "OE2" Residue "K TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 946": "OD1" <-> "OD2" Residue "K PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 1029": "OE1" <-> "OE2" Residue "K PHE 1031": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 1169": "OE1" <-> "OE2" Residue "K TYR 1198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 1249": "OE1" <-> "OE2" Residue "L PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 259": "OD1" <-> "OD2" Residue "L TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 286": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 315": "OD1" <-> "OD2" Residue "L PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 354": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 400": "OE1" <-> "OE2" Residue "L TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 478": "OE1" <-> "OE2" Residue "L TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 513": "OE1" <-> "OE2" Residue "L TYR 600": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 628": "OD1" <-> "OD2" Residue "L PHE 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 641": "OD1" <-> "OD2" Residue "L PHE 659": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 721": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 757": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 794": "NH1" <-> "NH2" Residue "L TYR 810": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 926": "OE1" <-> "OE2" Residue "L TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 991": "OD1" <-> "OD2" Residue "L TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 1064": "OD1" <-> "OD2" Residue "L TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 1180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 1203": "OE1" <-> "OE2" Residue "L TYR 1260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 1262": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 64": "NH1" <-> "NH2" Residue "m ASP 82": "OD1" <-> "OD2" Residue "m ASP 124": "OD1" <-> "OD2" Residue "m GLU 156": "OE1" <-> "OE2" Residue "M PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 251": "OD1" <-> "OD2" Residue "M TYR 283": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 315": "OD1" <-> "OD2" Residue "M PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 385": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 446": "OE1" <-> "OE2" Residue "M PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 452": "OE1" <-> "OE2" Residue "M GLU 480": "OE1" <-> "OE2" Residue "M TYR 490": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 497": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 507": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 565": "OE1" <-> "OE2" Residue "M ARG 582": "NH1" <-> "NH2" Residue "M PHE 588": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 624": "OE1" <-> "OE2" Residue "M TYR 669": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 698": "OD1" <-> "OD2" Residue "M TYR 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 733": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 737": "OE1" <-> "OE2" Residue "M ASP 744": "OD1" <-> "OD2" Residue "M GLU 818": "OE1" <-> "OE2" Residue "M TYR 835": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 878": "OD1" <-> "OD2" Residue "M TYR 891": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 901": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 903": "OD1" <-> "OD2" Residue "M PHE 915": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 926": "OE1" <-> "OE2" Residue "M GLU 940": "OE1" <-> "OE2" Residue "M TYR 943": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 948": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 950": "OD1" <-> "OD2" Residue "M PHE 965": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 977": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 1001": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 1009": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 1035": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 1079": "NH1" <-> "NH2" Residue "M PHE 1122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 1126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 1127": "OD1" <-> "OD2" Residue "M TYR 1144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 1146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 1150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 1151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 1249": "OE1" <-> "OE2" Time to flip residues: 1.29s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 114995 Number of models: 1 Model: "" Number of chains: 27 Chain: "A" Number of atoms: 5418 Number of conformers: 1 Conformer: "" Number of residues, atoms: 681, 5418 Classifications: {'peptide': 681} Link IDs: {'PTRANS': 34, 'TRANS': 646} Chain breaks: 5 Chain: "B" Number of atoms: 9987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1264, 9987 Classifications: {'peptide': 1264} Link IDs: {'PCIS': 2, 'PTRANS': 73, 'TRANS': 1188} Chain: "C" Number of atoms: 87 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 87 Classifications: {'RNA': 4} Modifications used: {'rna3p_pur': 3, 'rna3p_pyr': 1} Link IDs: {'rna3p': 3} Chain: "D" Number of atoms: 8326 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1054, 8326 Classifications: {'peptide': 1054} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 84, 'TRANS': 967} Chain: "e" Number of atoms: 1050 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1050 Classifications: {'peptide': 140} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 131} Chain breaks: 1 Chain: "E" Number of atoms: 8587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1088, 8587 Classifications: {'peptide': 1088} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1000} Chain breaks: 1 Chain: "F" Number of atoms: 8538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1082, 8538 Classifications: {'peptide': 1082} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 84, 'TRANS': 995} Chain: "g" Number of atoms: 1055 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1055 Classifications: {'peptide': 141} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 132} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "G" Number of atoms: 8587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1088, 8587 Classifications: {'peptide': 1088} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1000} Chain breaks: 1 Chain: "H" Number of atoms: 8330 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1055, 8330 Classifications: {'peptide': 1055} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 2, 'PTRANS': 83, 'TRANS': 969} Chain breaks: 1 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'PHE:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "i" Number of atoms: 1050 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1050 Classifications: {'peptide': 140} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 131} Chain breaks: 1 Chain: "I" Number of atoms: 8587 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1088, 8587 Classifications: {'peptide': 1088} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1000} Chain breaks: 1 Chain: "J" Number of atoms: 8289 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1050, 8289 Classifications: {'peptide': 1050} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 2, 'PTRANS': 83, 'TRANS': 964} Chain breaks: 1 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "k" Number of atoms: 1050 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1050 Classifications: {'peptide': 140} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 131} Chain breaks: 1 Chain: "K" Number of atoms: 8595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1089, 8595 Classifications: {'peptide': 1089} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1001} Chain breaks: 1 Chain: "L" Number of atoms: 8279 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1048, 8279 Classifications: {'peptide': 1048} Modifications used: {'COO': 1} Link IDs: {'PCIS': 2, 'PTRANS': 83, 'TRANS': 962} Chain breaks: 1 Chain: "m" Number of atoms: 1056 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1056 Classifications: {'peptide': 141} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 132} Chain breaks: 1 Chain: "M" Number of atoms: 8595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1089, 8595 Classifications: {'peptide': 1089} Link IDs: {'PCIS': 1, 'PTRANS': 86, 'TRANS': 1001} Chain breaks: 1 Chain: "N" Number of atoms: 1008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 1008 Classifications: {'RNA': 32} Modifications used: {'rna3p_pur': 16, 'rna3p_pyr': 16} Link IDs: {'rna3p': 31} Chain: "O" Number of atoms: 1008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 32, 1008 Classifications: {'RNA': 32} Modifications used: {'rna3p_pur': 16, 'rna3p_pyr': 16} Link IDs: {'rna3p': 31} Chain: "P" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 945 Classifications: {'RNA': 30} Modifications used: {'rna3p_pur': 15, 'rna3p_pyr': 15} Link IDs: {'rna3p': 29} Chain: "Q" Number of atoms: 945 Number of conformers: 1 Conformer: "" Number of residues, atoms: 30, 945 Classifications: {'RNA': 30} Modifications used: {'rna3p_pur': 15, 'rna3p_pyr': 15} Link IDs: {'rna3p': 29} Chain: "R" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 1890 Classifications: {'RNA': 60} Modifications used: {'rna3p_pur': 30, 'rna3p_pyr': 30} Link IDs: {'rna3p': 59} Chain: "S" Number of atoms: 1890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 1890 Classifications: {'RNA': 60} Modifications used: {'rna3p_pur': 30, 'rna3p_pyr': 30} Link IDs: {'rna3p': 59} Chain: "T" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 920 Classifications: {'RNA': 31} Modifications used: {'rna3p_pur': 16, 'rna3p_pyr': 15} Link IDs: {'rna3p': 30} Chain: "U" Number of atoms: 918 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 918 Classifications: {'RNA': 31} Modifications used: {'rna3p_pur': 15, 'rna3p_pyr': 16} Link IDs: {'rna3p': 30} Chain: "A" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 5 Unusual residues: {'PO4': 1} Classifications: {'undetermined': 1} Time building chain proxies: 42.54, per 1000 atoms: 0.37 Number of scatterers: 114995 At special positions: 0 Unit cell: (335.98, 334.91, 136.96, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 618 16.00 P 311 15.00 O 21887 8.00 N 19050 7.00 C 70031 6.00 H 3098 1.00 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 Atom "ATOM A08UE O2' A S 7 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 35.67 Conformation dependent library (CDL) restraints added in 14.1 seconds 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25606 Finding SS restraints... Secondary structure from input PDB file: 597 helices and 156 sheets defined 44.1% alpha, 13.3% beta 146 base pairs and 282 stacking pairs defined. Time for finding SS restraints: 25.94 Creating SS restraints... Processing helix chain 'A' and resid 13 through 18 removed outlier: 3.895A pdb=" N ALA A 17 " --> pdb=" O ARG A 13 " (cutoff:3.500A) Processing helix chain 'A' and resid 19 through 25 Processing helix chain 'A' and resid 40 through 51 Processing helix chain 'A' and resid 55 through 65 removed outlier: 3.956A pdb=" N HIS A 65 " --> pdb=" O ASP A 61 " (cutoff:3.500A) Processing helix chain 'A' and resid 79 through 89 Processing helix chain 'A' and resid 99 through 107 Processing helix chain 'A' and resid 117 through 124 Processing helix chain 'A' and resid 126 through 130 Processing helix chain 'A' and resid 140 through 150 Processing helix chain 'A' and resid 171 through 175 Processing helix chain 'A' and resid 222 through 226 Processing helix chain 'A' and resid 228 through 242 Processing helix chain 'A' and resid 243 through 246 removed outlier: 4.001A pdb=" N LEU A 246 " --> pdb=" O ALA A 243 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 243 through 246' Processing helix chain 'A' and resid 250 through 259 Processing helix chain 'A' and resid 325 through 331 Processing helix chain 'A' and resid 348 through 357 Processing helix chain 'A' and resid 418 through 428 Processing helix chain 'A' and resid 438 through 440 No H-bonds generated for 'chain 'A' and resid 438 through 440' Processing helix chain 'A' and resid 444 through 452 removed outlier: 3.802A pdb=" N VAL A 448 " --> pdb=" O SER A 445 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU A 450 " --> pdb=" O GLU A 447 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N MET A 452 " --> pdb=" O GLY A 449 " (cutoff:3.500A) Processing helix chain 'A' and resid 455 through 463 removed outlier: 3.593A pdb=" N ALA A 459 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing helix chain 'A' and resid 464 through 467 Processing helix chain 'A' and resid 472 through 481 Processing helix chain 'A' and resid 490 through 522 removed outlier: 3.516A pdb=" N GLN A 494 " --> pdb=" O ASP A 490 " (cutoff:3.500A) Proline residue: A 501 - end of helix removed outlier: 4.945A pdb=" N ALA A 508 " --> pdb=" O LYS A 504 " (cutoff:3.500A) Proline residue: A 509 - end of helix removed outlier: 3.786A pdb=" N SER A 520 " --> pdb=" O ASP A 516 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N GLU A 521 " --> pdb=" O ASN A 517 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N GLY A 522 " --> pdb=" O SER A 518 " (cutoff:3.500A) Processing helix chain 'A' and resid 530 through 537 removed outlier: 4.011A pdb=" N LEU A 534 " --> pdb=" O ALA A 530 " (cutoff:3.500A) Processing helix chain 'A' and resid 553 through 559 removed outlier: 4.286A pdb=" N MET A 557 " --> pdb=" O GLU A 553 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ILE A 558 " --> pdb=" O VAL A 554 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N ARG A 559 " --> pdb=" O ASN A 555 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 553 through 559' Processing helix chain 'A' and resid 565 through 580 Processing helix chain 'A' and resid 588 through 607 removed outlier: 3.609A pdb=" N LEU A 592 " --> pdb=" O PHE A 588 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N LEU A 594 " --> pdb=" O SER A 590 " (cutoff:3.500A) Proline residue: A 598 - end of helix removed outlier: 3.779A pdb=" N LYS A 604 " --> pdb=" O LEU A 600 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU A 605 " --> pdb=" O HIS A 601 " (cutoff:3.500A) Processing helix chain 'A' and resid 648 through 657 removed outlier: 4.053A pdb=" N GLU A 657 " --> pdb=" O GLU A 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 659 through 662 Processing helix chain 'A' and resid 693 through 697 Processing helix chain 'B' and resid 3 through 17 Proline residue: B 11 - end of helix Processing helix chain 'B' and resid 23 through 36 Processing helix chain 'B' and resid 38 through 47 Processing helix chain 'B' and resid 52 through 56 Processing helix chain 'B' and resid 60 through 64 removed outlier: 3.854A pdb=" N ILE B 63 " --> pdb=" O PRO B 60 " (cutoff:3.500A) Processing helix chain 'B' and resid 69 through 71 No H-bonds generated for 'chain 'B' and resid 69 through 71' Processing helix chain 'B' and resid 99 through 101 No H-bonds generated for 'chain 'B' and resid 99 through 101' Processing helix chain 'B' and resid 116 through 126 Processing helix chain 'B' and resid 127 through 145 Processing helix chain 'B' and resid 150 through 163 removed outlier: 3.998A pdb=" N PHE B 154 " --> pdb=" O PRO B 150 " (cutoff:3.500A) Processing helix chain 'B' and resid 180 through 183 Processing helix chain 'B' and resid 184 through 199 Processing helix chain 'B' and resid 225 through 244 Processing helix chain 'B' and resid 246 through 262 Processing helix chain 'B' and resid 265 through 273 Processing helix chain 'B' and resid 275 through 282 Processing helix chain 'B' and resid 302 through 306 Processing helix chain 'B' and resid 317 through 321 Processing helix chain 'B' and resid 327 through 338 removed outlier: 3.615A pdb=" N TYR B 338 " --> pdb=" O LEU B 334 " (cutoff:3.500A) Processing helix chain 'B' and resid 340 through 352 Processing helix chain 'B' and resid 358 through 371 removed outlier: 3.529A pdb=" N VAL B 362 " --> pdb=" O ASP B 358 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N CYS B 371 " --> pdb=" O ASP B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 380 through 389 Processing helix chain 'B' and resid 400 through 402 No H-bonds generated for 'chain 'B' and resid 400 through 402' Processing helix chain 'B' and resid 421 through 438 removed outlier: 4.008A pdb=" N LEU B 425 " --> pdb=" O ILE B 421 " (cutoff:3.500A) Processing helix chain 'B' and resid 439 through 443 Processing helix chain 'B' and resid 444 through 455 removed outlier: 4.245A pdb=" N TYR B 455 " --> pdb=" O MET B 451 " (cutoff:3.500A) Processing helix chain 'B' and resid 462 through 472 removed outlier: 3.503A pdb=" N LEU B 466 " --> pdb=" O SER B 462 " (cutoff:3.500A) Processing helix chain 'B' and resid 489 through 497 Processing helix chain 'B' and resid 501 through 506 Processing helix chain 'B' and resid 507 through 511 Processing helix chain 'B' and resid 532 through 539 Processing helix chain 'B' and resid 539 through 553 removed outlier: 3.501A pdb=" N THR B 543 " --> pdb=" O SER B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 562 through 566 removed outlier: 3.677A pdb=" N LYS B 566 " --> pdb=" O VAL B 563 " (cutoff:3.500A) Processing helix chain 'B' and resid 567 through 576 removed outlier: 3.697A pdb=" N GLY B 571 " --> pdb=" O VAL B 567 " (cutoff:3.500A) Processing helix chain 'B' and resid 589 through 593 removed outlier: 3.635A pdb=" N ILE B 593 " --> pdb=" O ASP B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 598 through 609 removed outlier: 3.899A pdb=" N ALA B 604 " --> pdb=" O SER B 600 " (cutoff:3.500A) Processing helix chain 'B' and resid 610 through 615 removed outlier: 3.551A pdb=" N SER B 613 " --> pdb=" O VAL B 610 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE B 615 " --> pdb=" O SER B 612 " (cutoff:3.500A) Processing helix chain 'B' and resid 642 through 658 Processing helix chain 'B' and resid 686 through 705 Processing helix chain 'B' and resid 713 through 722 Processing helix chain 'B' and resid 724 through 728 Processing helix chain 'B' and resid 749 through 766 removed outlier: 3.886A pdb=" N GLU B 765 " --> pdb=" O SER B 761 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU B 766 " --> pdb=" O LYS B 762 " (cutoff:3.500A) Processing helix chain 'B' and resid 794 through 798 removed outlier: 3.553A pdb=" N ARG B 797 " --> pdb=" O ASN B 794 " (cutoff:3.500A) Processing helix chain 'B' and resid 815 through 832 removed outlier: 4.346A pdb=" N ASP B 819 " --> pdb=" O PRO B 815 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N GLN B 820 " --> pdb=" O ALA B 816 " (cutoff:3.500A) Processing helix chain 'B' and resid 834 through 849 Processing helix chain 'B' and resid 866 through 873 removed outlier: 4.276A pdb=" N PHE B 870 " --> pdb=" O PRO B 866 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL B 871 " --> pdb=" O MET B 867 " (cutoff:3.500A) Processing helix chain 'B' and resid 895 through 917 Proline residue: B 908 - end of helix Processing helix chain 'B' and resid 932 through 940 removed outlier: 3.975A pdb=" N ASN B 938 " --> pdb=" O ARG B 934 " (cutoff:3.500A) Processing helix chain 'B' and resid 941 through 949 Processing helix chain 'B' and resid 963 through 979 Processing helix chain 'B' and resid 981 through 998 removed outlier: 3.619A pdb=" N LYS B 985 " --> pdb=" O ASN B 981 " (cutoff:3.500A) Processing helix chain 'B' and resid 1008 through 1010 No H-bonds generated for 'chain 'B' and resid 1008 through 1010' Processing helix chain 'B' and resid 1011 through 1023 Processing helix chain 'B' and resid 1027 through 1044 Processing helix chain 'B' and resid 1050 through 1057 Processing helix chain 'B' and resid 1082 through 1084 No H-bonds generated for 'chain 'B' and resid 1082 through 1084' Processing helix chain 'B' and resid 1085 through 1096 Processing helix chain 'B' and resid 1101 through 1108 removed outlier: 3.840A pdb=" N GLN B1108 " --> pdb=" O LYS B1104 " (cutoff:3.500A) Processing helix chain 'B' and resid 1120 through 1134 Processing helix chain 'B' and resid 1137 through 1148 removed outlier: 3.690A pdb=" N LEU B1141 " --> pdb=" O ASP B1137 " (cutoff:3.500A) Processing helix chain 'B' and resid 1151 through 1165 Processing helix chain 'B' and resid 1168 through 1173 Processing helix chain 'B' and resid 1174 through 1177 Processing helix chain 'B' and resid 1181 through 1187 removed outlier: 4.190A pdb=" N SER B1186 " --> pdb=" O THR B1183 " (cutoff:3.500A) Processing helix chain 'B' and resid 1188 through 1196 removed outlier: 3.914A pdb=" N MET B1192 " --> pdb=" O ASP B1188 " (cutoff:3.500A) Processing helix chain 'B' and resid 1216 through 1233 removed outlier: 3.880A pdb=" N ALA B1220 " --> pdb=" O GLY B1216 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ARG B1223 " --> pdb=" O ARG B1219 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N PHE B1224 " --> pdb=" O ALA B1220 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ALA B1233 " --> pdb=" O MET B1229 " (cutoff:3.500A) Processing helix chain 'B' and resid 1247 through 1263 removed outlier: 4.178A pdb=" N SER B1251 " --> pdb=" O GLY B1247 " (cutoff:3.500A) Processing helix chain 'D' and resid 242 through 249 Processing helix chain 'D' and resid 287 through 291 Processing helix chain 'D' and resid 331 through 335 Processing helix chain 'D' and resid 350 through 352 No H-bonds generated for 'chain 'D' and resid 350 through 352' Processing helix chain 'D' and resid 353 through 369 removed outlier: 3.656A pdb=" N ASN D 369 " --> pdb=" O PHE D 365 " (cutoff:3.500A) Processing helix chain 'D' and resid 399 through 407 removed outlier: 4.039A pdb=" N TYR D 403 " --> pdb=" O ALA D 399 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N SER D 404 " --> pdb=" O GLU D 400 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE D 405 " --> pdb=" O LYS D 401 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N TYR D 407 " --> pdb=" O TYR D 403 " (cutoff:3.500A) Processing helix chain 'D' and resid 408 through 411 Processing helix chain 'D' and resid 417 through 425 Processing helix chain 'D' and resid 455 through 472 Processing helix chain 'D' and resid 475 through 487 Processing helix chain 'D' and resid 510 through 525 removed outlier: 3.586A pdb=" N ARG D 514 " --> pdb=" O SER D 510 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ILE D 525 " --> pdb=" O ARG D 521 " (cutoff:3.500A) Processing helix chain 'D' and resid 532 through 547 Processing helix chain 'D' and resid 554 through 561 Processing helix chain 'D' and resid 572 through 582 Processing helix chain 'D' and resid 586 through 598 removed outlier: 4.371A pdb=" N SER D 590 " --> pdb=" O SER D 586 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N TRP D 598 " --> pdb=" O ALA D 594 " (cutoff:3.500A) Processing helix chain 'D' and resid 599 through 601 No H-bonds generated for 'chain 'D' and resid 599 through 601' Processing helix chain 'D' and resid 610 through 613 Processing helix chain 'D' and resid 622 through 636 Processing helix chain 'D' and resid 637 through 639 No H-bonds generated for 'chain 'D' and resid 637 through 639' Processing helix chain 'D' and resid 643 through 656 removed outlier: 3.779A pdb=" N LEU D 652 " --> pdb=" O ALA D 648 " (cutoff:3.500A) Processing helix chain 'D' and resid 674 through 678 Processing helix chain 'D' and resid 680 through 684 Processing helix chain 'D' and resid 685 through 690 Processing helix chain 'D' and resid 691 through 694 Processing helix chain 'D' and resid 699 through 713 Processing helix chain 'D' and resid 723 through 728 Processing helix chain 'D' and resid 759 through 778 Processing helix chain 'D' and resid 781 through 785 Processing helix chain 'D' and resid 786 through 802 Processing helix chain 'D' and resid 806 through 814 Processing helix chain 'D' and resid 814 through 823 Processing helix chain 'D' and resid 824 through 826 No H-bonds generated for 'chain 'D' and resid 824 through 826' Processing helix chain 'D' and resid 839 through 842 Processing helix chain 'D' and resid 859 through 864 Processing helix chain 'D' and resid 878 through 888 Processing helix chain 'D' and resid 896 through 906 removed outlier: 3.537A pdb=" N ALA D 902 " --> pdb=" O ASN D 898 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR D 906 " --> pdb=" O ALA D 902 " (cutoff:3.500A) Processing helix chain 'D' and resid 907 through 911 removed outlier: 3.734A pdb=" N ASP D 911 " --> pdb=" O MET D 908 " (cutoff:3.500A) Processing helix chain 'D' and resid 912 through 939 removed outlier: 3.721A pdb=" N SER D 916 " --> pdb=" O THR D 912 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN D 937 " --> pdb=" O THR D 933 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ILE D 938 " --> pdb=" O LEU D 934 " (cutoff:3.500A) Processing helix chain 'D' and resid 958 through 977 Processing helix chain 'D' and resid 984 through 989 removed outlier: 3.532A pdb=" N SER D 989 " --> pdb=" O GLU D 985 " (cutoff:3.500A) Processing helix chain 'D' and resid 991 through 995 removed outlier: 3.824A pdb=" N MET D 994 " --> pdb=" O ASP D 991 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N THR D 995 " --> pdb=" O PRO D 992 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 991 through 995' Processing helix chain 'D' and resid 1018 through 1032 Processing helix chain 'D' and resid 1062 through 1066 Processing helix chain 'D' and resid 1112 through 1117 Processing helix chain 'D' and resid 1118 through 1133 removed outlier: 5.542A pdb=" N ALA D1128 " --> pdb=" O GLN D1124 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N TRP D1129 " --> pdb=" O GLN D1125 " (cutoff:3.500A) Processing helix chain 'D' and resid 1159 through 1169 Processing helix chain 'D' and resid 1228 through 1231 Processing helix chain 'D' and resid 1232 through 1237 Processing helix chain 'D' and resid 1266 through 1271 removed outlier: 3.776A pdb=" N VAL D1270 " --> pdb=" O PRO D1266 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 71 removed outlier: 3.661A pdb=" N SER e 68 " --> pdb=" O ARG e 64 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA e 69 " --> pdb=" O ALA e 65 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N MET e 71 " --> pdb=" O GLU e 67 " (cutoff:3.500A) Processing helix chain 'e' and resid 93 through 114 Processing helix chain 'e' and resid 149 through 160 Processing helix chain 'E' and resid 192 through 203 removed outlier: 3.623A pdb=" N HIS E 203 " --> pdb=" O HIS E 199 " (cutoff:3.500A) Processing helix chain 'E' and resid 331 through 336 removed outlier: 3.686A pdb=" N LYS E 336 " --> pdb=" O HIS E 333 " (cutoff:3.500A) Processing helix chain 'E' and resid 350 through 352 No H-bonds generated for 'chain 'E' and resid 350 through 352' Processing helix chain 'E' and resid 353 through 368 Processing helix chain 'E' and resid 383 through 387 removed outlier: 4.076A pdb=" N GLU E 387 " --> pdb=" O PRO E 384 " (cutoff:3.500A) Processing helix chain 'E' and resid 398 through 400 No H-bonds generated for 'chain 'E' and resid 398 through 400' Processing helix chain 'E' and resid 401 through 407 removed outlier: 4.372A pdb=" N ILE E 405 " --> pdb=" O LYS E 401 " (cutoff:3.500A) Processing helix chain 'E' and resid 408 through 411 removed outlier: 3.546A pdb=" N MET E 411 " --> pdb=" O PRO E 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 408 through 411' Processing helix chain 'E' and resid 417 through 426 removed outlier: 3.509A pdb=" N CYS E 426 " --> pdb=" O PHE E 422 " (cutoff:3.500A) Processing helix chain 'E' and resid 455 through 471 Processing helix chain 'E' and resid 475 through 487 removed outlier: 3.621A pdb=" N ILE E 479 " --> pdb=" O ASN E 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 510 through 526 removed outlier: 3.696A pdb=" N ARG E 514 " --> pdb=" O SER E 510 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLY E 526 " --> pdb=" O ILE E 522 " (cutoff:3.500A) Processing helix chain 'E' and resid 528 through 545 Proline residue: E 534 - end of helix Processing helix chain 'E' and resid 553 through 561 Processing helix chain 'E' and resid 572 through 582 Processing helix chain 'E' and resid 588 through 598 removed outlier: 3.676A pdb=" N ARG E 592 " --> pdb=" O PHE E 588 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N TRP E 598 " --> pdb=" O ALA E 594 " (cutoff:3.500A) Processing helix chain 'E' and resid 599 through 601 No H-bonds generated for 'chain 'E' and resid 599 through 601' Processing helix chain 'E' and resid 610 through 613 Processing helix chain 'E' and resid 614 through 618 Processing helix chain 'E' and resid 622 through 636 Processing helix chain 'E' and resid 637 through 639 No H-bonds generated for 'chain 'E' and resid 637 through 639' Processing helix chain 'E' and resid 643 through 656 removed outlier: 4.164A pdb=" N LEU E 652 " --> pdb=" O ALA E 648 " (cutoff:3.500A) Processing helix chain 'E' and resid 674 through 678 Processing helix chain 'E' and resid 680 through 684 Processing helix chain 'E' and resid 685 through 690 Processing helix chain 'E' and resid 691 through 694 Processing helix chain 'E' and resid 699 through 713 removed outlier: 3.841A pdb=" N GLN E 704 " --> pdb=" O PRO E 700 " (cutoff:3.500A) Processing helix chain 'E' and resid 723 through 728 Processing helix chain 'E' and resid 759 through 776 Processing helix chain 'E' and resid 789 through 802 Processing helix chain 'E' and resid 806 through 823 removed outlier: 4.478A pdb=" N ALA E 815 " --> pdb=" O LEU E 811 " (cutoff:3.500A) Proline residue: E 816 - end of helix Processing helix chain 'E' and resid 824 through 826 No H-bonds generated for 'chain 'E' and resid 824 through 826' Processing helix chain 'E' and resid 839 through 842 Processing helix chain 'E' and resid 863 through 868 Processing helix chain 'E' and resid 878 through 888 removed outlier: 3.516A pdb=" N ILE E 882 " --> pdb=" O ASP E 878 " (cutoff:3.500A) Processing helix chain 'E' and resid 896 through 911 removed outlier: 3.621A pdb=" N TYR E 906 " --> pdb=" O ALA E 902 " (cutoff:3.500A) Proline residue: E 907 - end of helix Processing helix chain 'E' and resid 913 through 936 removed outlier: 3.780A pdb=" N GLN E 929 " --> pdb=" O CYS E 925 " (cutoff:3.500A) Processing helix chain 'E' and resid 958 through 977 Processing helix chain 'E' and resid 985 through 989 Processing helix chain 'E' and resid 1018 through 1035 Processing helix chain 'E' and resid 1036 through 1038 No H-bonds generated for 'chain 'E' and resid 1036 through 1038' Processing helix chain 'E' and resid 1062 through 1066 Processing helix chain 'E' and resid 1112 through 1118 Processing helix chain 'E' and resid 1118 through 1126 Processing helix chain 'E' and resid 1126 through 1133 Processing helix chain 'E' and resid 1159 through 1170 Processing helix chain 'E' and resid 1228 through 1231 Processing helix chain 'E' and resid 1232 through 1237 Processing helix chain 'F' and resid 213 through 229 removed outlier: 3.592A pdb=" N GLN F 217 " --> pdb=" O SER F 213 " (cutoff:3.500A) Processing helix chain 'F' and resid 230 through 234 Processing helix chain 'F' and resid 241 through 249 Processing helix chain 'F' and resid 286 through 291 Processing helix chain 'F' and resid 331 through 336 removed outlier: 3.857A pdb=" N LYS F 336 " --> pdb=" O HIS F 333 " (cutoff:3.500A) Processing helix chain 'F' and resid 350 through 352 No H-bonds generated for 'chain 'F' and resid 350 through 352' Processing helix chain 'F' and resid 353 through 368 Processing helix chain 'F' and resid 401 through 407 removed outlier: 3.524A pdb=" N ILE F 405 " --> pdb=" O LYS F 401 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N TYR F 407 " --> pdb=" O TYR F 403 " (cutoff:3.500A) Processing helix chain 'F' and resid 408 through 411 Processing helix chain 'F' and resid 417 through 425 Processing helix chain 'F' and resid 455 through 472 Processing helix chain 'F' and resid 475 through 487 Processing helix chain 'F' and resid 510 through 526 removed outlier: 3.640A pdb=" N ARG F 514 " --> pdb=" O SER F 510 " (cutoff:3.500A) Processing helix chain 'F' and resid 528 through 547 removed outlier: 3.765A pdb=" N ILE F 532 " --> pdb=" O ASN F 528 " (cutoff:3.500A) Proline residue: F 534 - end of helix Processing helix chain 'F' and resid 553 through 561 removed outlier: 3.779A pdb=" N SER F 557 " --> pdb=" O PRO F 553 " (cutoff:3.500A) Processing helix chain 'F' and resid 572 through 581 Processing helix chain 'F' and resid 582 through 587 removed outlier: 6.267A pdb=" N ASN F 585 " --> pdb=" O ARG F 582 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ASP F 587 " --> pdb=" O SER F 584 " (cutoff:3.500A) Processing helix chain 'F' and resid 589 through 598 removed outlier: 3.745A pdb=" N TRP F 598 " --> pdb=" O ALA F 594 " (cutoff:3.500A) Processing helix chain 'F' and resid 599 through 601 No H-bonds generated for 'chain 'F' and resid 599 through 601' Processing helix chain 'F' and resid 610 through 613 Processing helix chain 'F' and resid 622 through 636 Processing helix chain 'F' and resid 637 through 639 No H-bonds generated for 'chain 'F' and resid 637 through 639' Processing helix chain 'F' and resid 643 through 656 removed outlier: 3.821A pdb=" N LEU F 652 " --> pdb=" O ALA F 648 " (cutoff:3.500A) Processing helix chain 'F' and resid 674 through 678 Processing helix chain 'F' and resid 680 through 684 Processing helix chain 'F' and resid 685 through 690 Processing helix chain 'F' and resid 691 through 694 Processing helix chain 'F' and resid 699 through 713 Processing helix chain 'F' and resid 723 through 728 Processing helix chain 'F' and resid 759 through 777 Processing helix chain 'F' and resid 781 through 785 Processing helix chain 'F' and resid 786 through 802 Processing helix chain 'F' and resid 806 through 814 Processing helix chain 'F' and resid 814 through 823 Processing helix chain 'F' and resid 824 through 826 No H-bonds generated for 'chain 'F' and resid 824 through 826' Processing helix chain 'F' and resid 839 through 842 Processing helix chain 'F' and resid 859 through 864 removed outlier: 3.509A pdb=" N SER F 863 " --> pdb=" O GLN F 859 " (cutoff:3.500A) Processing helix chain 'F' and resid 865 through 867 No H-bonds generated for 'chain 'F' and resid 865 through 867' Processing helix chain 'F' and resid 878 through 888 removed outlier: 3.549A pdb=" N ILE F 882 " --> pdb=" O ASP F 878 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N VAL F 884 " --> pdb=" O ARG F 880 " (cutoff:3.500A) Processing helix chain 'F' and resid 896 through 906 removed outlier: 3.681A pdb=" N ALA F 902 " --> pdb=" O ASN F 898 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N TYR F 906 " --> pdb=" O ALA F 902 " (cutoff:3.500A) Processing helix chain 'F' and resid 907 through 911 removed outlier: 4.102A pdb=" N ASP F 911 " --> pdb=" O MET F 908 " (cutoff:3.500A) Processing helix chain 'F' and resid 912 through 939 removed outlier: 3.840A pdb=" N GLN F 937 " --> pdb=" O THR F 933 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ILE F 938 " --> pdb=" O LEU F 934 " (cutoff:3.500A) Processing helix chain 'F' and resid 958 through 977 Processing helix chain 'F' and resid 984 through 989 Processing helix chain 'F' and resid 991 through 993 No H-bonds generated for 'chain 'F' and resid 991 through 993' Processing helix chain 'F' and resid 1018 through 1032 Processing helix chain 'F' and resid 1033 through 1038 removed outlier: 5.272A pdb=" N ASN F1036 " --> pdb=" O HIS F1033 " (cutoff:3.500A) Processing helix chain 'F' and resid 1062 through 1066 Processing helix chain 'F' and resid 1112 through 1117 Processing helix chain 'F' and resid 1118 through 1133 removed outlier: 3.696A pdb=" N ASP F1127 " --> pdb=" O ASN F1123 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N ALA F1128 " --> pdb=" O GLN F1124 " (cutoff:3.500A) removed outlier: 5.067A pdb=" N TRP F1129 " --> pdb=" O GLN F1125 " (cutoff:3.500A) Processing helix chain 'F' and resid 1159 through 1169 Processing helix chain 'F' and resid 1229 through 1231 No H-bonds generated for 'chain 'F' and resid 1229 through 1231' Processing helix chain 'F' and resid 1232 through 1237 Processing helix chain 'F' and resid 1266 through 1271 removed outlier: 3.968A pdb=" N VAL F1270 " --> pdb=" O PRO F1266 " (cutoff:3.500A) Processing helix chain 'g' and resid 58 through 71 removed outlier: 3.548A pdb=" N MET g 71 " --> pdb=" O GLU g 67 " (cutoff:3.500A) Processing helix chain 'g' and resid 93 through 113 Processing helix chain 'g' and resid 149 through 160 Processing helix chain 'G' and resid 192 through 203 Processing helix chain 'G' and resid 331 through 335 Processing helix chain 'G' and resid 350 through 352 No H-bonds generated for 'chain 'G' and resid 350 through 352' Processing helix chain 'G' and resid 353 through 368 Processing helix chain 'G' and resid 399 through 407 removed outlier: 3.866A pdb=" N SER G 404 " --> pdb=" O GLU G 400 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N ILE G 405 " --> pdb=" O LYS G 401 " (cutoff:3.500A) Processing helix chain 'G' and resid 408 through 411 removed outlier: 3.596A pdb=" N MET G 411 " --> pdb=" O PRO G 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 408 through 411' Processing helix chain 'G' and resid 417 through 426 Processing helix chain 'G' and resid 455 through 471 Processing helix chain 'G' and resid 475 through 487 removed outlier: 3.689A pdb=" N ILE G 479 " --> pdb=" O ASN G 475 " (cutoff:3.500A) Processing helix chain 'G' and resid 510 through 526 removed outlier: 3.592A pdb=" N ARG G 514 " --> pdb=" O SER G 510 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ILE G 525 " --> pdb=" O ARG G 521 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY G 526 " --> pdb=" O ILE G 522 " (cutoff:3.500A) Processing helix chain 'G' and resid 528 through 545 removed outlier: 3.508A pdb=" N ILE G 532 " --> pdb=" O ASN G 528 " (cutoff:3.500A) Proline residue: G 534 - end of helix Processing helix chain 'G' and resid 553 through 561 removed outlier: 3.742A pdb=" N SER G 557 " --> pdb=" O PRO G 553 " (cutoff:3.500A) Processing helix chain 'G' and resid 572 through 582 Processing helix chain 'G' and resid 588 through 598 removed outlier: 3.554A pdb=" N ARG G 592 " --> pdb=" O PHE G 588 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N TRP G 598 " --> pdb=" O ALA G 594 " (cutoff:3.500A) Processing helix chain 'G' and resid 599 through 601 No H-bonds generated for 'chain 'G' and resid 599 through 601' Processing helix chain 'G' and resid 610 through 613 Processing helix chain 'G' and resid 614 through 618 Processing helix chain 'G' and resid 622 through 636 Processing helix chain 'G' and resid 637 through 639 No H-bonds generated for 'chain 'G' and resid 637 through 639' Processing helix chain 'G' and resid 643 through 656 removed outlier: 4.100A pdb=" N LEU G 652 " --> pdb=" O ALA G 648 " (cutoff:3.500A) Processing helix chain 'G' and resid 674 through 678 Processing helix chain 'G' and resid 680 through 684 Processing helix chain 'G' and resid 685 through 690 Processing helix chain 'G' and resid 691 through 694 Processing helix chain 'G' and resid 699 through 713 Processing helix chain 'G' and resid 723 through 728 Processing helix chain 'G' and resid 759 through 778 removed outlier: 4.815A pdb=" N ASN G 778 " --> pdb=" O ASN G 774 " (cutoff:3.500A) Processing helix chain 'G' and resid 789 through 802 Processing helix chain 'G' and resid 806 through 814 Processing helix chain 'G' and resid 814 through 823 Processing helix chain 'G' and resid 824 through 826 No H-bonds generated for 'chain 'G' and resid 824 through 826' Processing helix chain 'G' and resid 839 through 842 removed outlier: 3.524A pdb=" N ARG G 842 " --> pdb=" O ASP G 839 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 839 through 842' Processing helix chain 'G' and resid 863 through 868 removed outlier: 3.614A pdb=" N ASN G 868 " --> pdb=" O SER G 865 " (cutoff:3.500A) Processing helix chain 'G' and resid 878 through 888 removed outlier: 3.578A pdb=" N ILE G 882 " --> pdb=" O ASP G 878 " (cutoff:3.500A) Processing helix chain 'G' and resid 896 through 911 Proline residue: G 907 - end of helix Processing helix chain 'G' and resid 913 through 936 removed outlier: 3.621A pdb=" N GLN G 919 " --> pdb=" O PHE G 915 " (cutoff:3.500A) Processing helix chain 'G' and resid 958 through 978 Processing helix chain 'G' and resid 985 through 989 removed outlier: 3.597A pdb=" N SER G 989 " --> pdb=" O PRO G 986 " (cutoff:3.500A) Processing helix chain 'G' and resid 1018 through 1032 Processing helix chain 'G' and resid 1034 through 1038 Processing helix chain 'G' and resid 1062 through 1066 Processing helix chain 'G' and resid 1112 through 1118 removed outlier: 3.591A pdb=" N ASN G1118 " --> pdb=" O LEU G1114 " (cutoff:3.500A) Processing helix chain 'G' and resid 1118 through 1133 removed outlier: 5.816A pdb=" N ALA G1128 " --> pdb=" O GLN G1124 " (cutoff:3.500A) removed outlier: 5.007A pdb=" N TRP G1129 " --> pdb=" O GLN G1125 " (cutoff:3.500A) Processing helix chain 'G' and resid 1159 through 1169 Processing helix chain 'G' and resid 1228 through 1231 Processing helix chain 'G' and resid 1232 through 1237 Processing helix chain 'H' and resid 216 through 229 Processing helix chain 'H' and resid 242 through 249 Processing helix chain 'H' and resid 286 through 291 Processing helix chain 'H' and resid 331 through 336 removed outlier: 3.748A pdb=" N LYS H 336 " --> pdb=" O HIS H 333 " (cutoff:3.500A) Processing helix chain 'H' and resid 350 through 352 No H-bonds generated for 'chain 'H' and resid 350 through 352' Processing helix chain 'H' and resid 353 through 368 Processing helix chain 'H' and resid 401 through 407 removed outlier: 3.763A pdb=" N ILE H 405 " --> pdb=" O LYS H 401 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N TYR H 407 " --> pdb=" O TYR H 403 " (cutoff:3.500A) Processing helix chain 'H' and resid 408 through 411 Processing helix chain 'H' and resid 417 through 425 removed outlier: 3.635A pdb=" N SER H 425 " --> pdb=" O ASN H 421 " (cutoff:3.500A) Processing helix chain 'H' and resid 455 through 471 Processing helix chain 'H' and resid 475 through 487 Processing helix chain 'H' and resid 510 through 526 removed outlier: 3.613A pdb=" N ARG H 514 " --> pdb=" O SER H 510 " (cutoff:3.500A) Processing helix chain 'H' and resid 528 through 547 removed outlier: 3.730A pdb=" N ILE H 532 " --> pdb=" O ASN H 528 " (cutoff:3.500A) Proline residue: H 534 - end of helix Processing helix chain 'H' and resid 553 through 561 removed outlier: 4.023A pdb=" N SER H 557 " --> pdb=" O PRO H 553 " (cutoff:3.500A) Processing helix chain 'H' and resid 572 through 582 Processing helix chain 'H' and resid 587 through 597 removed outlier: 4.177A pdb=" N PHE H 591 " --> pdb=" O ASP H 587 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG H 592 " --> pdb=" O PHE H 588 " (cutoff:3.500A) Processing helix chain 'H' and resid 598 through 601 removed outlier: 3.895A pdb=" N ASN H 601 " --> pdb=" O TRP H 598 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 598 through 601' Processing helix chain 'H' and resid 610 through 613 Processing helix chain 'H' and resid 622 through 636 Processing helix chain 'H' and resid 637 through 639 No H-bonds generated for 'chain 'H' and resid 637 through 639' Processing helix chain 'H' and resid 643 through 656 removed outlier: 3.746A pdb=" N LEU H 652 " --> pdb=" O ALA H 648 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N MET H 655 " --> pdb=" O THR H 651 " (cutoff:3.500A) Processing helix chain 'H' and resid 674 through 678 Processing helix chain 'H' and resid 680 through 684 Processing helix chain 'H' and resid 685 through 690 Processing helix chain 'H' and resid 691 through 694 Processing helix chain 'H' and resid 699 through 713 Processing helix chain 'H' and resid 723 through 728 Processing helix chain 'H' and resid 759 through 777 Processing helix chain 'H' and resid 781 through 785 Processing helix chain 'H' and resid 786 through 802 Processing helix chain 'H' and resid 806 through 814 Processing helix chain 'H' and resid 814 through 823 Processing helix chain 'H' and resid 824 through 826 No H-bonds generated for 'chain 'H' and resid 824 through 826' Processing helix chain 'H' and resid 859 through 868 removed outlier: 5.337A pdb=" N SER H 865 " --> pdb=" O ALA H 861 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N THR H 866 " --> pdb=" O LEU H 862 " (cutoff:3.500A) Processing helix chain 'H' and resid 878 through 888 removed outlier: 3.549A pdb=" N ILE H 882 " --> pdb=" O ASP H 878 " (cutoff:3.500A) Processing helix chain 'H' and resid 896 through 906 removed outlier: 3.503A pdb=" N ALA H 902 " --> pdb=" O ASN H 898 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TYR H 906 " --> pdb=" O ALA H 902 " (cutoff:3.500A) Processing helix chain 'H' and resid 907 through 911 removed outlier: 3.979A pdb=" N ASP H 911 " --> pdb=" O MET H 908 " (cutoff:3.500A) Processing helix chain 'H' and resid 912 through 937 removed outlier: 3.729A pdb=" N GLN H 937 " --> pdb=" O THR H 933 " (cutoff:3.500A) Processing helix chain 'H' and resid 958 through 977 Processing helix chain 'H' and resid 984 through 989 Processing helix chain 'H' and resid 991 through 995 removed outlier: 4.336A pdb=" N MET H 994 " --> pdb=" O ASP H 991 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N THR H 995 " --> pdb=" O PRO H 992 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 991 through 995' Processing helix chain 'H' and resid 1018 through 1032 Processing helix chain 'H' and resid 1062 through 1066 Processing helix chain 'H' and resid 1112 through 1117 Processing helix chain 'H' and resid 1118 through 1133 removed outlier: 5.449A pdb=" N ALA H1128 " --> pdb=" O GLN H1124 " (cutoff:3.500A) removed outlier: 5.188A pdb=" N TRP H1129 " --> pdb=" O GLN H1125 " (cutoff:3.500A) Processing helix chain 'H' and resid 1159 through 1169 Processing helix chain 'H' and resid 1229 through 1231 No H-bonds generated for 'chain 'H' and resid 1229 through 1231' Processing helix chain 'H' and resid 1232 through 1237 Processing helix chain 'H' and resid 1266 through 1271 removed outlier: 3.937A pdb=" N VAL H1270 " --> pdb=" O PRO H1266 " (cutoff:3.500A) Processing helix chain 'i' and resid 58 through 71 removed outlier: 3.508A pdb=" N VAL i 62 " --> pdb=" O GLY i 58 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N MET i 71 " --> pdb=" O GLU i 67 " (cutoff:3.500A) Processing helix chain 'i' and resid 93 through 113 Processing helix chain 'i' and resid 149 through 160 Processing helix chain 'I' and resid 192 through 202 removed outlier: 3.667A pdb=" N SER I 202 " --> pdb=" O ALA I 198 " (cutoff:3.500A) Processing helix chain 'I' and resid 331 through 335 Processing helix chain 'I' and resid 350 through 352 No H-bonds generated for 'chain 'I' and resid 350 through 352' Processing helix chain 'I' and resid 353 through 368 Processing helix chain 'I' and resid 383 through 387 removed outlier: 3.997A pdb=" N GLU I 387 " --> pdb=" O PRO I 384 " (cutoff:3.500A) Processing helix chain 'I' and resid 398 through 401 removed outlier: 3.751A pdb=" N LYS I 401 " --> pdb=" O ASP I 398 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 398 through 401' Processing helix chain 'I' and resid 402 through 407 Processing helix chain 'I' and resid 408 through 411 removed outlier: 3.629A pdb=" N MET I 411 " --> pdb=" O PRO I 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 408 through 411' Processing helix chain 'I' and resid 417 through 426 Processing helix chain 'I' and resid 455 through 472 removed outlier: 3.674A pdb=" N MET I 472 " --> pdb=" O ARG I 468 " (cutoff:3.500A) Processing helix chain 'I' and resid 475 through 487 removed outlier: 3.681A pdb=" N ILE I 479 " --> pdb=" O ASN I 475 " (cutoff:3.500A) Processing helix chain 'I' and resid 510 through 526 removed outlier: 3.599A pdb=" N ARG I 514 " --> pdb=" O SER I 510 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE I 525 " --> pdb=" O ARG I 521 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N GLY I 526 " --> pdb=" O ILE I 522 " (cutoff:3.500A) Processing helix chain 'I' and resid 528 through 547 Proline residue: I 534 - end of helix Processing helix chain 'I' and resid 553 through 561 removed outlier: 3.691A pdb=" N SER I 557 " --> pdb=" O PRO I 553 " (cutoff:3.500A) Processing helix chain 'I' and resid 572 through 582 Processing helix chain 'I' and resid 588 through 598 removed outlier: 3.592A pdb=" N ARG I 592 " --> pdb=" O PHE I 588 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N TRP I 598 " --> pdb=" O ALA I 594 " (cutoff:3.500A) Processing helix chain 'I' and resid 599 through 601 No H-bonds generated for 'chain 'I' and resid 599 through 601' Processing helix chain 'I' and resid 610 through 613 Processing helix chain 'I' and resid 614 through 618 Processing helix chain 'I' and resid 622 through 636 Processing helix chain 'I' and resid 637 through 639 No H-bonds generated for 'chain 'I' and resid 637 through 639' Processing helix chain 'I' and resid 643 through 656 removed outlier: 3.927A pdb=" N LEU I 652 " --> pdb=" O ALA I 648 " (cutoff:3.500A) Processing helix chain 'I' and resid 674 through 678 Processing helix chain 'I' and resid 680 through 684 Processing helix chain 'I' and resid 685 through 690 removed outlier: 3.741A pdb=" N MET I 689 " --> pdb=" O PRO I 685 " (cutoff:3.500A) Processing helix chain 'I' and resid 691 through 694 Processing helix chain 'I' and resid 699 through 713 Processing helix chain 'I' and resid 723 through 728 Processing helix chain 'I' and resid 759 through 777 Processing helix chain 'I' and resid 789 through 802 Processing helix chain 'I' and resid 806 through 823 removed outlier: 4.514A pdb=" N ALA I 815 " --> pdb=" O LEU I 811 " (cutoff:3.500A) Proline residue: I 816 - end of helix Processing helix chain 'I' and resid 824 through 826 No H-bonds generated for 'chain 'I' and resid 824 through 826' Processing helix chain 'I' and resid 839 through 842 Processing helix chain 'I' and resid 863 through 868 removed outlier: 3.539A pdb=" N ASN I 868 " --> pdb=" O SER I 865 " (cutoff:3.500A) Processing helix chain 'I' and resid 878 through 888 removed outlier: 3.541A pdb=" N ILE I 882 " --> pdb=" O ASP I 878 " (cutoff:3.500A) Processing helix chain 'I' and resid 896 through 911 removed outlier: 3.805A pdb=" N ALA I 902 " --> pdb=" O ASN I 898 " (cutoff:3.500A) Proline residue: I 907 - end of helix removed outlier: 3.501A pdb=" N ASP I 911 " --> pdb=" O PRO I 907 " (cutoff:3.500A) Processing helix chain 'I' and resid 913 through 936 Processing helix chain 'I' and resid 958 through 977 Processing helix chain 'I' and resid 985 through 989 Processing helix chain 'I' and resid 1018 through 1032 Processing helix chain 'I' and resid 1034 through 1038 Processing helix chain 'I' and resid 1062 through 1066 Processing helix chain 'I' and resid 1112 through 1118 Processing helix chain 'I' and resid 1118 through 1133 removed outlier: 5.523A pdb=" N ALA I1128 " --> pdb=" O GLN I1124 " (cutoff:3.500A) removed outlier: 4.854A pdb=" N TRP I1129 " --> pdb=" O GLN I1125 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N THR I1132 " --> pdb=" O ALA I1128 " (cutoff:3.500A) Processing helix chain 'I' and resid 1159 through 1169 Processing helix chain 'I' and resid 1228 through 1231 Processing helix chain 'I' and resid 1232 through 1237 Processing helix chain 'J' and resid 215 through 226 removed outlier: 3.919A pdb=" N HIS J 219 " --> pdb=" O ASP J 215 " (cutoff:3.500A) Processing helix chain 'J' and resid 243 through 249 removed outlier: 3.610A pdb=" N LEU J 247 " --> pdb=" O LYS J 243 " (cutoff:3.500A) Processing helix chain 'J' and resid 286 through 291 Processing helix chain 'J' and resid 331 through 336 removed outlier: 3.792A pdb=" N LYS J 336 " --> pdb=" O HIS J 333 " (cutoff:3.500A) Processing helix chain 'J' and resid 350 through 352 No H-bonds generated for 'chain 'J' and resid 350 through 352' Processing helix chain 'J' and resid 353 through 368 Processing helix chain 'J' and resid 402 through 407 removed outlier: 4.045A pdb=" N TYR J 407 " --> pdb=" O TYR J 403 " (cutoff:3.500A) Processing helix chain 'J' and resid 408 through 411 Processing helix chain 'J' and resid 417 through 425 Processing helix chain 'J' and resid 455 through 472 Processing helix chain 'J' and resid 475 through 487 Processing helix chain 'J' and resid 510 through 524 removed outlier: 3.580A pdb=" N ARG J 514 " --> pdb=" O SER J 510 " (cutoff:3.500A) Processing helix chain 'J' and resid 528 through 547 removed outlier: 3.766A pdb=" N ILE J 532 " --> pdb=" O ASN J 528 " (cutoff:3.500A) Proline residue: J 534 - end of helix Processing helix chain 'J' and resid 553 through 561 removed outlier: 3.900A pdb=" N SER J 557 " --> pdb=" O PRO J 553 " (cutoff:3.500A) Processing helix chain 'J' and resid 572 through 582 Processing helix chain 'J' and resid 588 through 597 removed outlier: 4.027A pdb=" N ARG J 592 " --> pdb=" O PHE J 588 " (cutoff:3.500A) Processing helix chain 'J' and resid 598 through 600 No H-bonds generated for 'chain 'J' and resid 598 through 600' Processing helix chain 'J' and resid 610 through 613 Processing helix chain 'J' and resid 622 through 636 Processing helix chain 'J' and resid 637 through 639 No H-bonds generated for 'chain 'J' and resid 637 through 639' Processing helix chain 'J' and resid 643 through 656 removed outlier: 3.814A pdb=" N LEU J 652 " --> pdb=" O ALA J 648 " (cutoff:3.500A) Processing helix chain 'J' and resid 674 through 678 Processing helix chain 'J' and resid 680 through 684 Processing helix chain 'J' and resid 685 through 690 removed outlier: 3.721A pdb=" N MET J 689 " --> pdb=" O PRO J 685 " (cutoff:3.500A) Processing helix chain 'J' and resid 691 through 694 Processing helix chain 'J' and resid 699 through 713 Processing helix chain 'J' and resid 723 through 728 Processing helix chain 'J' and resid 759 through 777 Processing helix chain 'J' and resid 781 through 785 Processing helix chain 'J' and resid 786 through 802 Processing helix chain 'J' and resid 806 through 814 Processing helix chain 'J' and resid 814 through 823 Processing helix chain 'J' and resid 824 through 826 No H-bonds generated for 'chain 'J' and resid 824 through 826' Processing helix chain 'J' and resid 839 through 843 Processing helix chain 'J' and resid 859 through 864 Processing helix chain 'J' and resid 865 through 867 No H-bonds generated for 'chain 'J' and resid 865 through 867' Processing helix chain 'J' and resid 878 through 888 Processing helix chain 'J' and resid 896 through 906 removed outlier: 3.585A pdb=" N ALA J 902 " --> pdb=" O ASN J 898 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N TYR J 906 " --> pdb=" O ALA J 902 " (cutoff:3.500A) Processing helix chain 'J' and resid 907 through 911 Processing helix chain 'J' and resid 912 through 939 removed outlier: 3.730A pdb=" N SER J 916 " --> pdb=" O THR J 912 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLN J 937 " --> pdb=" O THR J 933 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ILE J 938 " --> pdb=" O LEU J 934 " (cutoff:3.500A) Processing helix chain 'J' and resid 958 through 977 Processing helix chain 'J' and resid 984 through 989 removed outlier: 3.510A pdb=" N SER J 989 " --> pdb=" O GLU J 985 " (cutoff:3.500A) Processing helix chain 'J' and resid 1018 through 1032 Processing helix chain 'J' and resid 1034 through 1038 Processing helix chain 'J' and resid 1062 through 1066 Processing helix chain 'J' and resid 1112 through 1117 Processing helix chain 'J' and resid 1118 through 1133 removed outlier: 5.402A pdb=" N ALA J1128 " --> pdb=" O GLN J1124 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N TRP J1129 " --> pdb=" O GLN J1125 " (cutoff:3.500A) Processing helix chain 'J' and resid 1159 through 1169 Processing helix chain 'J' and resid 1228 through 1231 Processing helix chain 'J' and resid 1232 through 1237 Processing helix chain 'J' and resid 1266 through 1271 removed outlier: 4.030A pdb=" N VAL J1270 " --> pdb=" O PRO J1266 " (cutoff:3.500A) Processing helix chain 'k' and resid 58 through 71 removed outlier: 3.683A pdb=" N SER k 68 " --> pdb=" O ARG k 64 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N MET k 71 " --> pdb=" O GLU k 67 " (cutoff:3.500A) Processing helix chain 'k' and resid 93 through 113 Processing helix chain 'k' and resid 149 through 160 removed outlier: 3.536A pdb=" N ALA k 160 " --> pdb=" O GLU k 156 " (cutoff:3.500A) Processing helix chain 'K' and resid 192 through 202 removed outlier: 4.104A pdb=" N SER K 202 " --> pdb=" O ALA K 198 " (cutoff:3.500A) Processing helix chain 'K' and resid 331 through 336 removed outlier: 3.787A pdb=" N LYS K 336 " --> pdb=" O HIS K 333 " (cutoff:3.500A) Processing helix chain 'K' and resid 350 through 352 No H-bonds generated for 'chain 'K' and resid 350 through 352' Processing helix chain 'K' and resid 353 through 368 Processing helix chain 'K' and resid 383 through 387 removed outlier: 4.017A pdb=" N GLU K 387 " --> pdb=" O PRO K 384 " (cutoff:3.500A) Processing helix chain 'K' and resid 398 through 401 removed outlier: 3.624A pdb=" N LYS K 401 " --> pdb=" O ASP K 398 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 398 through 401' Processing helix chain 'K' and resid 402 through 407 Processing helix chain 'K' and resid 408 through 411 Processing helix chain 'K' and resid 417 through 426 Processing helix chain 'K' and resid 455 through 471 Processing helix chain 'K' and resid 475 through 487 removed outlier: 3.575A pdb=" N ILE K 479 " --> pdb=" O ASN K 475 " (cutoff:3.500A) Processing helix chain 'K' and resid 510 through 526 removed outlier: 3.534A pdb=" N ARG K 514 " --> pdb=" O SER K 510 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ILE K 525 " --> pdb=" O ARG K 521 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N GLY K 526 " --> pdb=" O ILE K 522 " (cutoff:3.500A) Processing helix chain 'K' and resid 528 through 545 removed outlier: 3.536A pdb=" N ILE K 532 " --> pdb=" O ASN K 528 " (cutoff:3.500A) Proline residue: K 534 - end of helix Processing helix chain 'K' and resid 553 through 561 Processing helix chain 'K' and resid 572 through 582 Processing helix chain 'K' and resid 588 through 598 removed outlier: 3.597A pdb=" N ARG K 592 " --> pdb=" O PHE K 588 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N TRP K 598 " --> pdb=" O ALA K 594 " (cutoff:3.500A) Processing helix chain 'K' and resid 599 through 601 No H-bonds generated for 'chain 'K' and resid 599 through 601' Processing helix chain 'K' and resid 610 through 613 Processing helix chain 'K' and resid 614 through 618 Processing helix chain 'K' and resid 622 through 636 removed outlier: 3.767A pdb=" N TRP K 627 " --> pdb=" O LEU K 623 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP K 628 " --> pdb=" O GLU K 624 " (cutoff:3.500A) Processing helix chain 'K' and resid 637 through 639 No H-bonds generated for 'chain 'K' and resid 637 through 639' Processing helix chain 'K' and resid 643 through 656 removed outlier: 3.772A pdb=" N LEU K 652 " --> pdb=" O ALA K 648 " (cutoff:3.500A) Processing helix chain 'K' and resid 674 through 678 Processing helix chain 'K' and resid 680 through 684 Processing helix chain 'K' and resid 685 through 690 Processing helix chain 'K' and resid 691 through 694 Processing helix chain 'K' and resid 699 through 713 Processing helix chain 'K' and resid 723 through 728 Processing helix chain 'K' and resid 759 through 777 Processing helix chain 'K' and resid 789 through 802 Processing helix chain 'K' and resid 806 through 823 removed outlier: 4.587A pdb=" N ALA K 815 " --> pdb=" O LEU K 811 " (cutoff:3.500A) Proline residue: K 816 - end of helix Processing helix chain 'K' and resid 824 through 826 No H-bonds generated for 'chain 'K' and resid 824 through 826' Processing helix chain 'K' and resid 863 through 868 removed outlier: 3.567A pdb=" N ASN K 868 " --> pdb=" O SER K 865 " (cutoff:3.500A) Processing helix chain 'K' and resid 878 through 888 removed outlier: 3.534A pdb=" N ILE K 882 " --> pdb=" O ASP K 878 " (cutoff:3.500A) Processing helix chain 'K' and resid 896 through 911 Proline residue: K 907 - end of helix Processing helix chain 'K' and resid 913 through 936 Processing helix chain 'K' and resid 958 through 977 Processing helix chain 'K' and resid 985 through 989 removed outlier: 3.554A pdb=" N SER K 989 " --> pdb=" O PRO K 986 " (cutoff:3.500A) Processing helix chain 'K' and resid 1018 through 1032 Processing helix chain 'K' and resid 1034 through 1038 Processing helix chain 'K' and resid 1062 through 1066 Processing helix chain 'K' and resid 1112 through 1118 removed outlier: 3.695A pdb=" N ASN K1118 " --> pdb=" O LEU K1114 " (cutoff:3.500A) Processing helix chain 'K' and resid 1118 through 1133 removed outlier: 3.538A pdb=" N ASP K1127 " --> pdb=" O ASN K1123 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA K1128 " --> pdb=" O GLN K1124 " (cutoff:3.500A) removed outlier: 5.153A pdb=" N TRP K1129 " --> pdb=" O GLN K1125 " (cutoff:3.500A) Processing helix chain 'K' and resid 1159 through 1169 Processing helix chain 'K' and resid 1228 through 1231 Processing helix chain 'K' and resid 1232 through 1237 Processing helix chain 'L' and resid 214 through 225 removed outlier: 3.922A pdb=" N THR L 221 " --> pdb=" O GLN L 217 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLU L 222 " --> pdb=" O ARG L 218 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE L 223 " --> pdb=" O HIS L 219 " (cutoff:3.500A) Processing helix chain 'L' and resid 242 through 249 removed outlier: 3.702A pdb=" N GLN L 246 " --> pdb=" O LYS L 242 " (cutoff:3.500A) Processing helix chain 'L' and resid 286 through 291 Processing helix chain 'L' and resid 331 through 336 removed outlier: 3.846A pdb=" N LYS L 336 " --> pdb=" O HIS L 333 " (cutoff:3.500A) Processing helix chain 'L' and resid 350 through 352 No H-bonds generated for 'chain 'L' and resid 350 through 352' Processing helix chain 'L' and resid 353 through 369 removed outlier: 3.739A pdb=" N ASN L 369 " --> pdb=" O PHE L 365 " (cutoff:3.500A) Processing helix chain 'L' and resid 399 through 407 removed outlier: 4.063A pdb=" N TYR L 403 " --> pdb=" O ALA L 399 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N SER L 404 " --> pdb=" O GLU L 400 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ILE L 405 " --> pdb=" O LYS L 401 " (cutoff:3.500A) removed outlier: 3.921A pdb=" N TYR L 407 " --> pdb=" O TYR L 403 " (cutoff:3.500A) Processing helix chain 'L' and resid 408 through 411 Processing helix chain 'L' and resid 417 through 425 Processing helix chain 'L' and resid 455 through 473 Processing helix chain 'L' and resid 475 through 487 Processing helix chain 'L' and resid 510 through 526 removed outlier: 3.617A pdb=" N ASN L 524 " --> pdb=" O ILE L 520 " (cutoff:3.500A) Processing helix chain 'L' and resid 528 through 547 removed outlier: 3.680A pdb=" N ILE L 532 " --> pdb=" O ASN L 528 " (cutoff:3.500A) Proline residue: L 534 - end of helix Processing helix chain 'L' and resid 553 through 561 removed outlier: 3.714A pdb=" N SER L 557 " --> pdb=" O PRO L 553 " (cutoff:3.500A) Processing helix chain 'L' and resid 572 through 582 Processing helix chain 'L' and resid 588 through 598 removed outlier: 4.248A pdb=" N ARG L 592 " --> pdb=" O PHE L 588 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N LEU L 595 " --> pdb=" O PHE L 591 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TRP L 598 " --> pdb=" O ALA L 594 " (cutoff:3.500A) Processing helix chain 'L' and resid 599 through 601 No H-bonds generated for 'chain 'L' and resid 599 through 601' Processing helix chain 'L' and resid 610 through 613 Processing helix chain 'L' and resid 622 through 636 removed outlier: 3.595A pdb=" N LEU L 626 " --> pdb=" O SER L 622 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N TRP L 627 " --> pdb=" O LEU L 623 " (cutoff:3.500A) Processing helix chain 'L' and resid 637 through 639 No H-bonds generated for 'chain 'L' and resid 637 through 639' Processing helix chain 'L' and resid 643 through 656 removed outlier: 3.982A pdb=" N LEU L 652 " --> pdb=" O ALA L 648 " (cutoff:3.500A) Processing helix chain 'L' and resid 674 through 678 Processing helix chain 'L' and resid 680 through 684 Processing helix chain 'L' and resid 685 through 690 removed outlier: 3.652A pdb=" N MET L 689 " --> pdb=" O PRO L 685 " (cutoff:3.500A) Processing helix chain 'L' and resid 691 through 694 Processing helix chain 'L' and resid 699 through 713 Processing helix chain 'L' and resid 723 through 728 Processing helix chain 'L' and resid 759 through 777 Processing helix chain 'L' and resid 781 through 785 Processing helix chain 'L' and resid 786 through 802 Processing helix chain 'L' and resid 806 through 814 Processing helix chain 'L' and resid 814 through 823 Processing helix chain 'L' and resid 824 through 826 No H-bonds generated for 'chain 'L' and resid 824 through 826' Processing helix chain 'L' and resid 859 through 864 Processing helix chain 'L' and resid 878 through 888 Processing helix chain 'L' and resid 896 through 906 removed outlier: 4.014A pdb=" N TYR L 906 " --> pdb=" O ALA L 902 " (cutoff:3.500A) Processing helix chain 'L' and resid 907 through 911 removed outlier: 3.933A pdb=" N ASP L 911 " --> pdb=" O MET L 908 " (cutoff:3.500A) Processing helix chain 'L' and resid 912 through 936 Processing helix chain 'L' and resid 958 through 977 Processing helix chain 'L' and resid 1018 through 1032 Processing helix chain 'L' and resid 1034 through 1038 Processing helix chain 'L' and resid 1062 through 1066 Processing helix chain 'L' and resid 1112 through 1117 Processing helix chain 'L' and resid 1118 through 1132 removed outlier: 3.556A pdb=" N ASP L1127 " --> pdb=" O ASN L1123 " (cutoff:3.500A) removed outlier: 5.533A pdb=" N ALA L1128 " --> pdb=" O GLN L1124 " (cutoff:3.500A) removed outlier: 4.848A pdb=" N TRP L1129 " --> pdb=" O GLN L1125 " (cutoff:3.500A) Processing helix chain 'L' and resid 1159 through 1169 Processing helix chain 'L' and resid 1228 through 1231 Processing helix chain 'L' and resid 1232 through 1237 Processing helix chain 'L' and resid 1266 through 1271 removed outlier: 3.801A pdb=" N VAL L1270 " --> pdb=" O PRO L1266 " (cutoff:3.500A) Processing helix chain 'm' and resid 58 through 71 removed outlier: 3.599A pdb=" N SER m 68 " --> pdb=" O ARG m 64 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA m 69 " --> pdb=" O ALA m 65 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N MET m 71 " --> pdb=" O GLU m 67 " (cutoff:3.500A) Processing helix chain 'm' and resid 93 through 113 Processing helix chain 'm' and resid 149 through 160 removed outlier: 3.707A pdb=" N ALA m 160 " --> pdb=" O GLU m 156 " (cutoff:3.500A) Processing helix chain 'M' and resid 192 through 202 removed outlier: 4.033A pdb=" N SER M 202 " --> pdb=" O ALA M 198 " (cutoff:3.500A) Processing helix chain 'M' and resid 331 through 337 removed outlier: 4.056A pdb=" N GLN M 337 " --> pdb=" O LEU M 334 " (cutoff:3.500A) Processing helix chain 'M' and resid 350 through 352 No H-bonds generated for 'chain 'M' and resid 350 through 352' Processing helix chain 'M' and resid 353 through 368 Processing helix chain 'M' and resid 383 through 387 removed outlier: 3.825A pdb=" N GLU M 387 " --> pdb=" O PRO M 384 " (cutoff:3.500A) Processing helix chain 'M' and resid 398 through 400 No H-bonds generated for 'chain 'M' and resid 398 through 400' Processing helix chain 'M' and resid 401 through 407 removed outlier: 4.555A pdb=" N ILE M 405 " --> pdb=" O LYS M 401 " (cutoff:3.500A) Processing helix chain 'M' and resid 408 through 411 removed outlier: 3.580A pdb=" N MET M 411 " --> pdb=" O PRO M 408 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 408 through 411' Processing helix chain 'M' and resid 417 through 426 removed outlier: 3.518A pdb=" N SER M 425 " --> pdb=" O ASN M 421 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N CYS M 426 " --> pdb=" O PHE M 422 " (cutoff:3.500A) Processing helix chain 'M' and resid 455 through 471 Processing helix chain 'M' and resid 475 through 487 removed outlier: 3.616A pdb=" N ILE M 479 " --> pdb=" O ASN M 475 " (cutoff:3.500A) Processing helix chain 'M' and resid 510 through 526 removed outlier: 3.677A pdb=" N ILE M 525 " --> pdb=" O ARG M 521 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N GLY M 526 " --> pdb=" O ILE M 522 " (cutoff:3.500A) Processing helix chain 'M' and resid 528 through 545 removed outlier: 3.511A pdb=" N ILE M 532 " --> pdb=" O ASN M 528 " (cutoff:3.500A) Proline residue: M 534 - end of helix Processing helix chain 'M' and resid 553 through 561 removed outlier: 3.715A pdb=" N SER M 561 " --> pdb=" O SER M 557 " (cutoff:3.500A) Processing helix chain 'M' and resid 572 through 582 removed outlier: 3.652A pdb=" N LEU M 578 " --> pdb=" O ALA M 574 " (cutoff:3.500A) Processing helix chain 'M' and resid 588 through 598 removed outlier: 3.538A pdb=" N ALA M 596 " --> pdb=" O ARG M 592 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N TRP M 598 " --> pdb=" O ALA M 594 " (cutoff:3.500A) Processing helix chain 'M' and resid 599 through 601 No H-bonds generated for 'chain 'M' and resid 599 through 601' Processing helix chain 'M' and resid 610 through 613 Processing helix chain 'M' and resid 614 through 618 Processing helix chain 'M' and resid 622 through 636 removed outlier: 3.580A pdb=" N TRP M 627 " --> pdb=" O LEU M 623 " (cutoff:3.500A) Processing helix chain 'M' and resid 637 through 639 No H-bonds generated for 'chain 'M' and resid 637 through 639' Processing helix chain 'M' and resid 643 through 656 removed outlier: 4.131A pdb=" N LEU M 652 " --> pdb=" O ALA M 648 " (cutoff:3.500A) Processing helix chain 'M' and resid 674 through 678 Processing helix chain 'M' and resid 680 through 684 Processing helix chain 'M' and resid 685 through 690 removed outlier: 3.705A pdb=" N MET M 689 " --> pdb=" O PRO M 685 " (cutoff:3.500A) Processing helix chain 'M' and resid 691 through 694 Processing helix chain 'M' and resid 699 through 713 Processing helix chain 'M' and resid 723 through 728 Processing helix chain 'M' and resid 759 through 778 removed outlier: 4.700A pdb=" N ASN M 778 " --> pdb=" O ASN M 774 " (cutoff:3.500A) Processing helix chain 'M' and resid 789 through 802 Processing helix chain 'M' and resid 806 through 823 removed outlier: 4.680A pdb=" N ALA M 815 " --> pdb=" O LEU M 811 " (cutoff:3.500A) Proline residue: M 816 - end of helix Processing helix chain 'M' and resid 824 through 826 No H-bonds generated for 'chain 'M' and resid 824 through 826' Processing helix chain 'M' and resid 863 through 868 removed outlier: 3.550A pdb=" N ASN M 868 " --> pdb=" O SER M 865 " (cutoff:3.500A) Processing helix chain 'M' and resid 878 through 888 Processing helix chain 'M' and resid 896 through 911 Proline residue: M 907 - end of helix removed outlier: 3.544A pdb=" N ASP M 911 " --> pdb=" O PRO M 907 " (cutoff:3.500A) Processing helix chain 'M' and resid 913 through 936 removed outlier: 3.521A pdb=" N GLN M 919 " --> pdb=" O PHE M 915 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLN M 929 " --> pdb=" O CYS M 925 " (cutoff:3.500A) Processing helix chain 'M' and resid 958 through 977 Processing helix chain 'M' and resid 985 through 989 Processing helix chain 'M' and resid 1018 through 1032 Processing helix chain 'M' and resid 1034 through 1038 Processing helix chain 'M' and resid 1062 through 1066 Processing helix chain 'M' and resid 1112 through 1118 removed outlier: 3.642A pdb=" N ASN M1118 " --> pdb=" O LEU M1114 " (cutoff:3.500A) Processing helix chain 'M' and resid 1118 through 1126 Processing helix chain 'M' and resid 1126 through 1133 Processing helix chain 'M' and resid 1159 through 1169 removed outlier: 3.587A pdb=" N GLU M1169 " --> pdb=" O ALA M1165 " (cutoff:3.500A) Processing helix chain 'M' and resid 1228 through 1231 Processing helix chain 'M' and resid 1232 through 1237 Processing sheet with id=AA1, first strand: chain 'A' and resid 35 through 37 removed outlier: 6.572A pdb=" N SER A 36 " --> pdb=" O VAL A 204 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N TYR A 3 " --> pdb=" O PHE A 216 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 153 through 156 removed outlier: 6.587A pdb=" N VAL A 73 " --> pdb=" O VAL A 154 " (cutoff:3.500A) removed outlier: 7.761A pdb=" N THR A 156 " --> pdb=" O VAL A 73 " (cutoff:3.500A) removed outlier: 5.916A pdb=" N CYS A 75 " --> pdb=" O THR A 156 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU A 167 " --> pdb=" O TYR A 74 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 338 through 339 removed outlier: 6.997A pdb=" N LEU A 301 " --> pdb=" O THR A 388 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N PHE A 390 " --> pdb=" O ASP A 299 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ASP A 299 " --> pdb=" O PHE A 390 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ASN A 392 " --> pdb=" O VAL A 297 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N VAL A 297 " --> pdb=" O ASN A 392 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N HIS A 394 " --> pdb=" O VAL A 295 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N VAL A 295 " --> pdb=" O HIS A 394 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N ASP A 296 " --> pdb=" O PRO A 324 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N VAL A 298 " --> pdb=" O THR A 322 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N THR A 322 " --> pdb=" O VAL A 298 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU A 361 " --> pdb=" O TYR A 370 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 442 through 443 removed outlier: 6.416A pdb=" N GLY A 410 " --> pdb=" O LEU A 544 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N LEU A 546 " --> pdb=" O GLY A 410 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N VAL A 412 " --> pdb=" O LEU A 546 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 638 through 645 removed outlier: 6.685A pdb=" N ILE A 618 " --> pdb=" O TYR A 642 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N SER A 644 " --> pdb=" O ALA A 616 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N ALA A 616 " --> pdb=" O SER A 644 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N GLY A 619 " --> pdb=" O ALA A 730 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N HIS A 664 " --> pdb=" O LYS A 688 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 73 through 75 Processing sheet with id=AA7, first strand: chain 'B' and resid 103 through 106 removed outlier: 5.648A pdb=" N TYR B 112 " --> pdb=" O HIS B 106 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N LEU B 115 " --> pdb=" O VAL B 214 " (cutoff:3.500A) removed outlier: 10.184A pdb=" N VAL B 214 " --> pdb=" O LEU B 115 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 168 through 169 removed outlier: 3.622A pdb=" N LYS B 174 " --> pdb=" O ASP B 169 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 308 through 315 removed outlier: 5.812A pdb=" N TYR B 310 " --> pdb=" O GLU B 298 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N GLU B 298 " --> pdb=" O TYR B 310 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N GLY B 291 " --> pdb=" O HIS B 357 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 404 through 408 removed outlier: 5.744A pdb=" N GLY B 406 " --> pdb=" O ILE B 413 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ILE B 413 " --> pdb=" O GLY B 406 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 517 through 520 removed outlier: 4.977A pdb=" N GLN B 520 " --> pdb=" O ARG B 524 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N ARG B 524 " --> pdb=" O GLN B 520 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 729 through 732 Processing sheet with id=AB4, first strand: chain 'B' and resid 625 through 629 Processing sheet with id=AB5, first strand: chain 'B' and resid 659 through 664 Processing sheet with id=AB6, first strand: chain 'B' and resid 779 through 781 removed outlier: 4.307A pdb=" N TYR B 785 " --> pdb=" O ILE B 792 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 851 through 854 Processing sheet with id=AB8, first strand: chain 'B' and resid 920 through 925 removed outlier: 7.052A pdb=" N ARG B 923 " --> pdb=" O ALA B 931 " (cutoff:3.500A) removed outlier: 5.459A pdb=" N ALA B 931 " --> pdb=" O ARG B 923 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 1059 through 1066 removed outlier: 6.956A pdb=" N LYS B1060 " --> pdb=" O GLU B1243 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N ASP B1239 " --> pdb=" O CYS B1064 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'D' and resid 258 through 259 Processing sheet with id=AC2, first strand: chain 'D' and resid 266 through 273 removed outlier: 6.392A pdb=" N VAL D 301 " --> pdb=" O ILE D 271 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA D 299 " --> pdb=" O PRO D 273 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N ALA D 300 " --> pdb=" O THR D1212 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N THR D1212 " --> pdb=" O ALA D 300 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N SER D 302 " --> pdb=" O PHE D1210 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 348 through 349 Processing sheet with id=AC4, first strand: chain 'D' and resid 378 through 380 Processing sheet with id=AC5, first strand: chain 'D' and resid 432 through 436 removed outlier: 6.524A pdb=" N ASP D 449 " --> pdb=" O PHE D 434 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ARG D 436 " --> pdb=" O TRP D 447 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N TRP D 447 " --> pdb=" O ARG D 436 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 493 through 494 removed outlier: 3.570A pdb=" N MET D1272 " --> pdb=" O THR D 494 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'D' and resid 550 through 551 Processing sheet with id=AC8, first strand: chain 'D' and resid 604 through 608 Processing sheet with id=AC9, first strand: chain 'D' and resid 717 through 720 Processing sheet with id=AD1, first strand: chain 'D' and resid 869 through 870 removed outlier: 6.734A pdb=" N GLN D1002 " --> pdb=" O THR D 845 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N VAL D 847 " --> pdb=" O GLN D1000 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N GLN D1000 " --> pdb=" O VAL D 847 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N VAL D 849 " --> pdb=" O ALA D 998 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N ALA D 998 " --> pdb=" O VAL D 849 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 1075 through 1076 removed outlier: 5.963A pdb=" N GLY D1106 " --> pdb=" O ARG D1136 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ARG D1138 " --> pdb=" O GLY D1106 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N TRP D1108 " --> pdb=" O ARG D1138 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N GLU D1140 " --> pdb=" O TRP D1108 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N PHE D1110 " --> pdb=" O GLU D1140 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N GLY D1142 " --> pdb=" O PHE D1110 " (cutoff:3.500A) removed outlier: 7.820A pdb=" N LEU D1135 " --> pdb=" O ARG D1049 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N ARG D1049 " --> pdb=" O LEU D1135 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N MET D1141 " --> pdb=" O GLY D1043 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N GLY D1043 " --> pdb=" O MET D1141 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ALA D1143 " --> pdb=" O ALA D1041 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ALA D1041 " --> pdb=" O ALA D1143 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N ILE D1046 " --> pdb=" O SER D1201 " (cutoff:3.500A) removed outlier: 5.740A pdb=" N SER D1201 " --> pdb=" O ILE D1046 " (cutoff:3.500A) removed outlier: 7.141A pdb=" N GLY D1048 " --> pdb=" O ILE D1199 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N ILE D1199 " --> pdb=" O GLY D1048 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N ALA D1157 " --> pdb=" O VAL D1196 " (cutoff:3.500A) removed outlier: 8.475A pdb=" N TYR D1198 " --> pdb=" O ALA D1157 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 1075 through 1076 removed outlier: 5.963A pdb=" N GLY D1106 " --> pdb=" O ARG D1136 " (cutoff:3.500A) removed outlier: 7.833A pdb=" N ARG D1138 " --> pdb=" O GLY D1106 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N TRP D1108 " --> pdb=" O ARG D1138 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N GLU D1140 " --> pdb=" O TRP D1108 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N PHE D1110 " --> pdb=" O GLU D1140 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N GLY D1142 " --> pdb=" O PHE D1110 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'D' and resid 1083 through 1084 Processing sheet with id=AD5, first strand: chain 'E' and resid 246 through 248 removed outlier: 6.828A pdb=" N VAL E 233 " --> pdb=" O GLN E 246 " (cutoff:3.500A) removed outlier: 7.521A pdb=" N LEU E 248 " --> pdb=" O VAL E 233 " (cutoff:3.500A) removed outlier: 7.177A pdb=" N VAL E 235 " --> pdb=" O LEU E 248 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N ILE E 232 " --> pdb=" O GLU E 222 " (cutoff:3.500A) removed outlier: 4.526A pdb=" N GLU E 222 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N GLN E 234 " --> pdb=" O ILE E 220 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N ILE E 220 " --> pdb=" O ILE E1267 " (cutoff:3.500A) removed outlier: 8.690A pdb=" N ALA E1269 " --> pdb=" O ILE E 220 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N GLU E 222 " --> pdb=" O ALA E1269 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N VAL E1271 " --> pdb=" O GLU E 222 " (cutoff:3.500A) removed outlier: 6.647A pdb=" N ILE E 224 " --> pdb=" O VAL E1271 " (cutoff:3.500A) removed outlier: 8.157A pdb=" N GLY E1273 " --> pdb=" O ILE E 224 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 258 through 259 Processing sheet with id=AD7, first strand: chain 'E' and resid 266 through 273 removed outlier: 6.674A pdb=" N VAL E 301 " --> pdb=" O ILE E 271 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N ALA E 299 " --> pdb=" O PRO E 273 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N ALA E 300 " --> pdb=" O THR E1212 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N THR E1212 " --> pdb=" O ALA E 300 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N SER E 302 " --> pdb=" O PHE E1210 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 283 through 284 Processing sheet with id=AD9, first strand: chain 'E' and resid 378 through 380 Processing sheet with id=AE1, first strand: chain 'E' and resid 432 through 436 removed outlier: 5.414A pdb=" N ARG E 433 " --> pdb=" O PHE E 451 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N PHE E 451 " --> pdb=" O ARG E 433 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'E' and resid 440 through 441 Processing sheet with id=AE3, first strand: chain 'E' and resid 550 through 551 Processing sheet with id=AE4, first strand: chain 'E' and resid 604 through 608 Processing sheet with id=AE5, first strand: chain 'E' and resid 717 through 720 Processing sheet with id=AE6, first strand: chain 'E' and resid 844 through 850 removed outlier: 3.832A pdb=" N MET E 846 " --> pdb=" O GLN E1002 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'E' and resid 1075 through 1076 removed outlier: 7.849A pdb=" N ARG E1136 " --> pdb=" O ARG E1049 " (cutoff:3.500A) removed outlier: 8.514A pdb=" N ARG E1049 " --> pdb=" O ARG E1136 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N ARG E1138 " --> pdb=" O ILE E1047 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N ILE E1047 " --> pdb=" O ARG E1138 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N GLU E1140 " --> pdb=" O ILE E1045 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N ILE E1045 " --> pdb=" O GLU E1140 " (cutoff:3.500A) removed outlier: 5.472A pdb=" N ILE E1046 " --> pdb=" O SER E1201 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N SER E1201 " --> pdb=" O ILE E1046 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N GLY E1048 " --> pdb=" O ILE E1199 " (cutoff:3.500A) removed outlier: 4.889A pdb=" N ILE E1199 " --> pdb=" O GLY E1048 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N ALA E1157 " --> pdb=" O VAL E1196 " (cutoff:3.500A) removed outlier: 8.581A pdb=" N TYR E1198 " --> pdb=" O ALA E1157 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'E' and resid 1075 through 1076 Processing sheet with id=AE9, first strand: chain 'E' and resid 1083 through 1084 Processing sheet with id=AF1, first strand: chain 'F' and resid 258 through 259 Processing sheet with id=AF2, first strand: chain 'F' and resid 266 through 273 removed outlier: 6.408A pdb=" N VAL F 301 " --> pdb=" O ILE F 271 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ALA F 299 " --> pdb=" O PRO F 273 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N ALA F 300 " --> pdb=" O THR F1212 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR F1212 " --> pdb=" O ALA F 300 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N SER F 302 " --> pdb=" O PHE F1210 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'F' and resid 348 through 349 Processing sheet with id=AF4, first strand: chain 'F' and resid 378 through 380 Processing sheet with id=AF5, first strand: chain 'F' and resid 432 through 436 removed outlier: 6.484A pdb=" N ASP F 449 " --> pdb=" O PHE F 434 " (cutoff:3.500A) removed outlier: 4.644A pdb=" N ARG F 436 " --> pdb=" O TRP F 447 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N TRP F 447 " --> pdb=" O ARG F 436 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN F1255 " --> pdb=" O GLU F 452 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'F' and resid 493 through 494 Processing sheet with id=AF7, first strand: chain 'F' and resid 550 through 551 Processing sheet with id=AF8, first strand: chain 'F' and resid 604 through 608 Processing sheet with id=AF9, first strand: chain 'F' and resid 717 through 720 Processing sheet with id=AG1, first strand: chain 'F' and resid 869 through 870 removed outlier: 3.736A pdb=" N MET F 846 " --> pdb=" O GLN F1002 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N ALA F 998 " --> pdb=" O THR F 850 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN F 852 " --> pdb=" O GLN F 996 " (cutoff:3.500A) removed outlier: 5.119A pdb=" N GLN F 996 " --> pdb=" O GLN F 852 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'F' and resid 1075 through 1076 removed outlier: 6.912A pdb=" N HIS F1075 " --> pdb=" O ILE F1109 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N GLY F1106 " --> pdb=" O ARG F1136 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ARG F1138 " --> pdb=" O GLY F1106 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N TRP F1108 " --> pdb=" O ARG F1138 " (cutoff:3.500A) removed outlier: 7.680A pdb=" N GLU F1140 " --> pdb=" O TRP F1108 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N PHE F1110 " --> pdb=" O GLU F1140 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N GLY F1142 " --> pdb=" O PHE F1110 " (cutoff:3.500A) removed outlier: 7.916A pdb=" N LEU F1135 " --> pdb=" O ARG F1049 " (cutoff:3.500A) removed outlier: 5.173A pdb=" N ARG F1049 " --> pdb=" O LEU F1135 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N MET F1141 " --> pdb=" O GLY F1043 " (cutoff:3.500A) removed outlier: 6.806A pdb=" N GLY F1043 " --> pdb=" O MET F1141 " (cutoff:3.500A) removed outlier: 4.491A pdb=" N ALA F1143 " --> pdb=" O ALA F1041 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N ALA F1041 " --> pdb=" O ALA F1143 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N TYR F1198 " --> pdb=" O GLY F1048 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N VAL F1050 " --> pdb=" O VAL F1196 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N VAL F1196 " --> pdb=" O VAL F1050 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N ALA F1157 " --> pdb=" O VAL F1196 " (cutoff:3.500A) removed outlier: 8.589A pdb=" N TYR F1198 " --> pdb=" O ALA F1157 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'F' and resid 1075 through 1076 removed outlier: 6.912A pdb=" N HIS F1075 " --> pdb=" O ILE F1109 " (cutoff:3.500A) removed outlier: 5.854A pdb=" N GLY F1106 " --> pdb=" O ARG F1136 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N ARG F1138 " --> pdb=" O GLY F1106 " (cutoff:3.500A) removed outlier: 6.536A pdb=" N TRP F1108 " --> pdb=" O ARG F1138 " (cutoff:3.500A) removed outlier: 7.680A pdb=" N GLU F1140 " --> pdb=" O TRP F1108 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N PHE F1110 " --> pdb=" O GLU F1140 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N GLY F1142 " --> pdb=" O PHE F1110 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'F' and resid 1083 through 1084 Processing sheet with id=AG5, first strand: chain 'G' and resid 182 through 183 Processing sheet with id=AG6, first strand: chain 'G' and resid 246 through 248 removed outlier: 6.936A pdb=" N VAL G 233 " --> pdb=" O GLN G 246 " (cutoff:3.500A) removed outlier: 7.773A pdb=" N LEU G 248 " --> pdb=" O VAL G 233 " (cutoff:3.500A) removed outlier: 7.205A pdb=" N VAL G 235 " --> pdb=" O LEU G 248 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N THR G 221 " --> pdb=" O GLN G 234 " (cutoff:3.500A) removed outlier: 7.198A pdb=" N SER G 236 " --> pdb=" O HIS G 219 " (cutoff:3.500A) removed outlier: 8.589A pdb=" N HIS G 219 " --> pdb=" O SER G 236 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'G' and resid 258 through 259 Processing sheet with id=AG8, first strand: chain 'G' and resid 266 through 273 removed outlier: 6.779A pdb=" N PHE G 266 " --> pdb=" O VAL G 306 " (cutoff:3.500A) removed outlier: 7.034A pdb=" N VAL G 306 " --> pdb=" O PHE G 266 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N ILE G 268 " --> pdb=" O ILE G 304 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ILE G 304 " --> pdb=" O ILE G 268 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N SER G 302 " --> pdb=" O PRO G 270 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N VAL G 272 " --> pdb=" O ALA G 300 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N ALA G 300 " --> pdb=" O THR G1212 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR G1212 " --> pdb=" O ALA G 300 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N SER G 302 " --> pdb=" O PHE G1210 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'G' and resid 283 through 284 Processing sheet with id=AH1, first strand: chain 'G' and resid 378 through 380 Processing sheet with id=AH2, first strand: chain 'G' and resid 432 through 436 removed outlier: 5.319A pdb=" N ARG G 433 " --> pdb=" O PHE G 451 " (cutoff:3.500A) removed outlier: 5.746A pdb=" N PHE G 451 " --> pdb=" O ARG G 433 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU G 452 " --> pdb=" O ASN G1255 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'G' and resid 440 through 441 Processing sheet with id=AH4, first strand: chain 'G' and resid 550 through 551 Processing sheet with id=AH5, first strand: chain 'G' and resid 604 through 608 Processing sheet with id=AH6, first strand: chain 'G' and resid 717 through 720 Processing sheet with id=AH7, first strand: chain 'G' and resid 844 through 850 removed outlier: 6.675A pdb=" N GLN G1002 " --> pdb=" O THR G 845 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N VAL G 847 " --> pdb=" O GLN G1000 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLN G1000 " --> pdb=" O VAL G 847 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N VAL G 849 " --> pdb=" O ALA G 998 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ALA G 998 " --> pdb=" O VAL G 849 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'G' and resid 1075 through 1076 removed outlier: 5.888A pdb=" N GLY G1106 " --> pdb=" O ARG G1136 " (cutoff:3.500A) removed outlier: 7.782A pdb=" N ARG G1138 " --> pdb=" O GLY G1106 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N TRP G1108 " --> pdb=" O ARG G1138 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N GLU G1140 " --> pdb=" O TRP G1108 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N PHE G1110 " --> pdb=" O GLU G1140 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N GLY G1142 " --> pdb=" O PHE G1110 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N ARG G1136 " --> pdb=" O ARG G1049 " (cutoff:3.500A) removed outlier: 8.460A pdb=" N ARG G1049 " --> pdb=" O ARG G1136 " (cutoff:3.500A) removed outlier: 5.355A pdb=" N ARG G1138 " --> pdb=" O ILE G1047 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N ILE G1047 " --> pdb=" O ARG G1138 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N GLU G1140 " --> pdb=" O ILE G1045 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N ILE G1045 " --> pdb=" O GLU G1140 " (cutoff:3.500A) removed outlier: 5.379A pdb=" N ILE G1046 " --> pdb=" O SER G1201 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N SER G1201 " --> pdb=" O ILE G1046 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N GLY G1048 " --> pdb=" O ILE G1199 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N ILE G1199 " --> pdb=" O GLY G1048 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ALA G1157 " --> pdb=" O VAL G1196 " (cutoff:3.500A) removed outlier: 8.288A pdb=" N TYR G1198 " --> pdb=" O ALA G1157 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'G' and resid 1075 through 1076 removed outlier: 5.888A pdb=" N GLY G1106 " --> pdb=" O ARG G1136 " (cutoff:3.500A) removed outlier: 7.782A pdb=" N ARG G1138 " --> pdb=" O GLY G1106 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N TRP G1108 " --> pdb=" O ARG G1138 " (cutoff:3.500A) removed outlier: 7.663A pdb=" N GLU G1140 " --> pdb=" O TRP G1108 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N PHE G1110 " --> pdb=" O GLU G1140 " (cutoff:3.500A) removed outlier: 8.398A pdb=" N GLY G1142 " --> pdb=" O PHE G1110 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'G' and resid 1083 through 1084 Processing sheet with id=AI2, first strand: chain 'H' and resid 258 through 259 Processing sheet with id=AI3, first strand: chain 'H' and resid 266 through 273 removed outlier: 6.477A pdb=" N VAL H 301 " --> pdb=" O ILE H 271 " (cutoff:3.500A) removed outlier: 6.555A pdb=" N ALA H 299 " --> pdb=" O PRO H 273 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N ALA H 300 " --> pdb=" O THR H1212 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N THR H1212 " --> pdb=" O ALA H 300 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N SER H 302 " --> pdb=" O PHE H1210 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'H' and resid 348 through 349 Processing sheet with id=AI5, first strand: chain 'H' and resid 378 through 380 Processing sheet with id=AI6, first strand: chain 'H' and resid 432 through 436 removed outlier: 6.505A pdb=" N ASP H 449 " --> pdb=" O PHE H 434 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ARG H 436 " --> pdb=" O TRP H 447 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N TRP H 447 " --> pdb=" O ARG H 436 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'H' and resid 493 through 494 Processing sheet with id=AI8, first strand: chain 'H' and resid 550 through 551 Processing sheet with id=AI9, first strand: chain 'H' and resid 604 through 608 Processing sheet with id=AJ1, first strand: chain 'H' and resid 717 through 720 Processing sheet with id=AJ2, first strand: chain 'H' and resid 869 through 870 removed outlier: 3.829A pdb=" N MET H 846 " --> pdb=" O GLN H1002 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA H 998 " --> pdb=" O THR H 850 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'H' and resid 1075 through 1076 removed outlier: 6.857A pdb=" N HIS H1075 " --> pdb=" O ILE H1109 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N ARG H1136 " --> pdb=" O ARG H1049 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N ARG H1049 " --> pdb=" O ARG H1136 " (cutoff:3.500A) removed outlier: 5.460A pdb=" N ARG H1138 " --> pdb=" O ILE H1047 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N ILE H1047 " --> pdb=" O ARG H1138 " (cutoff:3.500A) removed outlier: 5.494A pdb=" N GLU H1140 " --> pdb=" O ILE H1045 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N ILE H1045 " --> pdb=" O GLU H1140 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N TYR H1198 " --> pdb=" O GLY H1048 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N VAL H1050 " --> pdb=" O VAL H1196 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VAL H1196 " --> pdb=" O VAL H1050 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N ALA H1157 " --> pdb=" O VAL H1196 " (cutoff:3.500A) removed outlier: 8.593A pdb=" N TYR H1198 " --> pdb=" O ALA H1157 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'H' and resid 1075 through 1076 removed outlier: 6.857A pdb=" N HIS H1075 " --> pdb=" O ILE H1109 " (cutoff:3.500A) removed outlier: 9.041A pdb=" N VAL H1178 " --> pdb=" O ALA H1143 " (cutoff:3.500A) removed outlier: 8.076A pdb=" N PHE H1180 " --> pdb=" O PRO H1145 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N MET H1147 " --> pdb=" O PHE H1180 " (cutoff:3.500A) removed outlier: 7.682A pdb=" N VAL H1182 " --> pdb=" O MET H1147 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N HIS H1149 " --> pdb=" O VAL H1182 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'H' and resid 1083 through 1084 Processing sheet with id=AJ6, first strand: chain 'I' and resid 182 through 183 Processing sheet with id=AJ7, first strand: chain 'I' and resid 246 through 248 removed outlier: 3.810A pdb=" N THR I 221 " --> pdb=" O GLN I 234 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N SER I 236 " --> pdb=" O HIS I 219 " (cutoff:3.500A) removed outlier: 8.564A pdb=" N HIS I 219 " --> pdb=" O SER I 236 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'I' and resid 258 through 259 Processing sheet with id=AJ9, first strand: chain 'I' and resid 266 through 273 removed outlier: 6.677A pdb=" N PHE I 266 " --> pdb=" O VAL I 306 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL I 306 " --> pdb=" O PHE I 266 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N ILE I 268 " --> pdb=" O ILE I 304 " (cutoff:3.500A) removed outlier: 7.008A pdb=" N ILE I 304 " --> pdb=" O ILE I 268 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N SER I 302 " --> pdb=" O PRO I 270 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N VAL I 272 " --> pdb=" O ALA I 300 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N ILE I 304 " --> pdb=" O LEU I1209 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N LEU I1209 " --> pdb=" O ILE I 304 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'I' and resid 282 through 284 Processing sheet with id=AK2, first strand: chain 'I' and resid 378 through 380 Processing sheet with id=AK3, first strand: chain 'I' and resid 432 through 436 removed outlier: 5.462A pdb=" N ARG I 433 " --> pdb=" O PHE I 451 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N PHE I 451 " --> pdb=" O ARG I 433 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLU I 452 " --> pdb=" O ASN I1255 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ASN I1255 " --> pdb=" O GLU I 452 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'I' and resid 440 through 441 Processing sheet with id=AK5, first strand: chain 'I' and resid 550 through 551 Processing sheet with id=AK6, first strand: chain 'I' and resid 604 through 608 Processing sheet with id=AK7, first strand: chain 'I' and resid 717 through 720 Processing sheet with id=AK8, first strand: chain 'I' and resid 844 through 850 removed outlier: 3.802A pdb=" N MET I 846 " --> pdb=" O GLN I1002 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'I' and resid 1075 through 1076 removed outlier: 5.936A pdb=" N GLY I1106 " --> pdb=" O ARG I1136 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N ARG I1138 " --> pdb=" O GLY I1106 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N TRP I1108 " --> pdb=" O ARG I1138 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N GLU I1140 " --> pdb=" O TRP I1108 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N PHE I1110 " --> pdb=" O GLU I1140 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N GLY I1142 " --> pdb=" O PHE I1110 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N ARG I1136 " --> pdb=" O ARG I1049 " (cutoff:3.500A) removed outlier: 8.505A pdb=" N ARG I1049 " --> pdb=" O ARG I1136 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N ARG I1138 " --> pdb=" O ILE I1047 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ILE I1047 " --> pdb=" O ARG I1138 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N GLU I1140 " --> pdb=" O ILE I1045 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ILE I1045 " --> pdb=" O GLU I1140 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N TYR I1198 " --> pdb=" O GLY I1048 " (cutoff:3.500A) removed outlier: 6.545A pdb=" N VAL I1050 " --> pdb=" O VAL I1196 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N VAL I1196 " --> pdb=" O VAL I1050 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N ALA I1157 " --> pdb=" O VAL I1196 " (cutoff:3.500A) removed outlier: 8.384A pdb=" N TYR I1198 " --> pdb=" O ALA I1157 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'I' and resid 1075 through 1076 removed outlier: 5.936A pdb=" N GLY I1106 " --> pdb=" O ARG I1136 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N ARG I1138 " --> pdb=" O GLY I1106 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N TRP I1108 " --> pdb=" O ARG I1138 " (cutoff:3.500A) removed outlier: 7.892A pdb=" N GLU I1140 " --> pdb=" O TRP I1108 " (cutoff:3.500A) removed outlier: 7.101A pdb=" N PHE I1110 " --> pdb=" O GLU I1140 " (cutoff:3.500A) removed outlier: 8.360A pdb=" N GLY I1142 " --> pdb=" O PHE I1110 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'I' and resid 1083 through 1084 Processing sheet with id=AL3, first strand: chain 'J' and resid 258 through 259 Processing sheet with id=AL4, first strand: chain 'J' and resid 266 through 273 removed outlier: 6.451A pdb=" N VAL J 301 " --> pdb=" O ILE J 271 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N ALA J 299 " --> pdb=" O PRO J 273 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N ALA J 300 " --> pdb=" O THR J1212 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N THR J1212 " --> pdb=" O ALA J 300 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N SER J 302 " --> pdb=" O PHE J1210 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'J' and resid 348 through 349 Processing sheet with id=AL6, first strand: chain 'J' and resid 378 through 380 Processing sheet with id=AL7, first strand: chain 'J' and resid 432 through 436 removed outlier: 3.584A pdb=" N GLY J 432 " --> pdb=" O PHE J 451 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N ASP J 449 " --> pdb=" O PHE J 434 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N ARG J 436 " --> pdb=" O TRP J 447 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N TRP J 447 " --> pdb=" O ARG J 436 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'J' and resid 493 through 494 Processing sheet with id=AL9, first strand: chain 'J' and resid 550 through 551 Processing sheet with id=AM1, first strand: chain 'J' and resid 604 through 608 Processing sheet with id=AM2, first strand: chain 'J' and resid 717 through 720 Processing sheet with id=AM3, first strand: chain 'J' and resid 869 through 870 removed outlier: 3.835A pdb=" N MET J 846 " --> pdb=" O GLN J1002 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA J 998 " --> pdb=" O THR J 850 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'J' and resid 1075 through 1076 removed outlier: 6.852A pdb=" N HIS J1075 " --> pdb=" O ILE J1109 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N GLY J1106 " --> pdb=" O ARG J1136 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N ARG J1138 " --> pdb=" O GLY J1106 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N TRP J1108 " --> pdb=" O ARG J1138 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N GLU J1140 " --> pdb=" O TRP J1108 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N PHE J1110 " --> pdb=" O GLU J1140 " (cutoff:3.500A) removed outlier: 8.377A pdb=" N GLY J1142 " --> pdb=" O PHE J1110 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N LEU J1135 " --> pdb=" O ARG J1049 " (cutoff:3.500A) removed outlier: 5.301A pdb=" N ARG J1049 " --> pdb=" O LEU J1135 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N MET J1141 " --> pdb=" O GLY J1043 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N GLY J1043 " --> pdb=" O MET J1141 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ALA J1143 " --> pdb=" O ALA J1041 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N ALA J1041 " --> pdb=" O ALA J1143 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N TYR J1198 " --> pdb=" O GLY J1048 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N VAL J1050 " --> pdb=" O VAL J1196 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N VAL J1196 " --> pdb=" O VAL J1050 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N ALA J1157 " --> pdb=" O VAL J1196 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N TYR J1198 " --> pdb=" O ALA J1157 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'J' and resid 1075 through 1076 removed outlier: 6.852A pdb=" N HIS J1075 " --> pdb=" O ILE J1109 " (cutoff:3.500A) removed outlier: 5.821A pdb=" N GLY J1106 " --> pdb=" O ARG J1136 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N ARG J1138 " --> pdb=" O GLY J1106 " (cutoff:3.500A) removed outlier: 6.492A pdb=" N TRP J1108 " --> pdb=" O ARG J1138 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N GLU J1140 " --> pdb=" O TRP J1108 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N PHE J1110 " --> pdb=" O GLU J1140 " (cutoff:3.500A) removed outlier: 8.377A pdb=" N GLY J1142 " --> pdb=" O PHE J1110 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'J' and resid 1083 through 1084 Processing sheet with id=AM7, first strand: chain 'K' and resid 182 through 183 Processing sheet with id=AM8, first strand: chain 'K' and resid 246 through 248 removed outlier: 6.970A pdb=" N VAL K 233 " --> pdb=" O GLN K 246 " (cutoff:3.500A) removed outlier: 7.477A pdb=" N LEU K 248 " --> pdb=" O VAL K 233 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N VAL K 235 " --> pdb=" O LEU K 248 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N THR K 221 " --> pdb=" O GLN K 234 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'K' and resid 258 through 259 Processing sheet with id=AN1, first strand: chain 'K' and resid 266 through 273 removed outlier: 6.796A pdb=" N PHE K 266 " --> pdb=" O VAL K 306 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N VAL K 306 " --> pdb=" O PHE K 266 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N ILE K 268 " --> pdb=" O ILE K 304 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ILE K 304 " --> pdb=" O ILE K 268 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N SER K 302 " --> pdb=" O PRO K 270 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N VAL K 272 " --> pdb=" O ALA K 300 " (cutoff:3.500A) removed outlier: 7.009A pdb=" N ALA K 300 " --> pdb=" O THR K1212 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N THR K1212 " --> pdb=" O ALA K 300 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N SER K 302 " --> pdb=" O PHE K1210 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'K' and resid 283 through 284 Processing sheet with id=AN3, first strand: chain 'K' and resid 378 through 380 Processing sheet with id=AN4, first strand: chain 'K' and resid 432 through 436 removed outlier: 5.401A pdb=" N ARG K 433 " --> pdb=" O PHE K 451 " (cutoff:3.500A) removed outlier: 5.754A pdb=" N PHE K 451 " --> pdb=" O ARG K 433 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN K1255 " --> pdb=" O GLU K 452 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'K' and resid 440 through 441 Processing sheet with id=AN6, first strand: chain 'K' and resid 550 through 551 Processing sheet with id=AN7, first strand: chain 'K' and resid 604 through 608 Processing sheet with id=AN8, first strand: chain 'K' and resid 717 through 720 Processing sheet with id=AN9, first strand: chain 'K' and resid 844 through 850 removed outlier: 3.882A pdb=" N MET K 846 " --> pdb=" O GLN K1002 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'K' and resid 1075 through 1076 removed outlier: 5.957A pdb=" N GLY K1106 " --> pdb=" O ARG K1136 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N ARG K1138 " --> pdb=" O GLY K1106 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N TRP K1108 " --> pdb=" O ARG K1138 " (cutoff:3.500A) removed outlier: 7.588A pdb=" N GLU K1140 " --> pdb=" O TRP K1108 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N PHE K1110 " --> pdb=" O GLU K1140 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N GLY K1142 " --> pdb=" O PHE K1110 " (cutoff:3.500A) removed outlier: 7.764A pdb=" N ARG K1136 " --> pdb=" O ARG K1049 " (cutoff:3.500A) removed outlier: 8.512A pdb=" N ARG K1049 " --> pdb=" O ARG K1136 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N ARG K1138 " --> pdb=" O ILE K1047 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ILE K1047 " --> pdb=" O ARG K1138 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N GLU K1140 " --> pdb=" O ILE K1045 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N ILE K1045 " --> pdb=" O GLU K1140 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N TYR K1198 " --> pdb=" O GLY K1048 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N VAL K1050 " --> pdb=" O VAL K1196 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N VAL K1196 " --> pdb=" O VAL K1050 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N ALA K1157 " --> pdb=" O VAL K1196 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N TYR K1198 " --> pdb=" O ALA K1157 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'K' and resid 1075 through 1076 removed outlier: 5.957A pdb=" N GLY K1106 " --> pdb=" O ARG K1136 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N ARG K1138 " --> pdb=" O GLY K1106 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N TRP K1108 " --> pdb=" O ARG K1138 " (cutoff:3.500A) removed outlier: 7.588A pdb=" N GLU K1140 " --> pdb=" O TRP K1108 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N PHE K1110 " --> pdb=" O GLU K1140 " (cutoff:3.500A) removed outlier: 8.319A pdb=" N GLY K1142 " --> pdb=" O PHE K1110 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'K' and resid 1083 through 1084 Processing sheet with id=AO4, first strand: chain 'L' and resid 258 through 259 Processing sheet with id=AO5, first strand: chain 'L' and resid 266 through 273 removed outlier: 6.492A pdb=" N VAL L 301 " --> pdb=" O ILE L 271 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N ALA L 299 " --> pdb=" O PRO L 273 " (cutoff:3.500A) removed outlier: 6.925A pdb=" N ALA L 300 " --> pdb=" O THR L1212 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N THR L1212 " --> pdb=" O ALA L 300 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N SER L 302 " --> pdb=" O PHE L1210 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'L' and resid 348 through 349 Processing sheet with id=AO7, first strand: chain 'L' and resid 378 through 380 Processing sheet with id=AO8, first strand: chain 'L' and resid 432 through 436 removed outlier: 3.648A pdb=" N GLY L 432 " --> pdb=" O PHE L 451 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N ASP L 449 " --> pdb=" O PHE L 434 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N ARG L 436 " --> pdb=" O TRP L 447 " (cutoff:3.500A) removed outlier: 7.046A pdb=" N TRP L 447 " --> pdb=" O ARG L 436 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'L' and resid 493 through 494 Processing sheet with id=AP1, first strand: chain 'L' and resid 550 through 551 Processing sheet with id=AP2, first strand: chain 'L' and resid 604 through 608 removed outlier: 5.877A pdb=" N THR L 605 " --> pdb=" O LEU L 875 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N LEU L 877 " --> pdb=" O THR L 605 " (cutoff:3.500A) removed outlier: 6.398A pdb=" N VAL L 607 " --> pdb=" O LEU L 877 " (cutoff:3.500A) No H-bonds generated for sheet with id=AP2 Processing sheet with id=AP3, first strand: chain 'L' and resid 717 through 720 Processing sheet with id=AP4, first strand: chain 'L' and resid 868 through 870 removed outlier: 6.739A pdb=" N GLN L1002 " --> pdb=" O THR L 845 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N VAL L 847 " --> pdb=" O GLN L1000 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N GLN L1000 " --> pdb=" O VAL L 847 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N VAL L 849 " --> pdb=" O ALA L 998 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ALA L 998 " --> pdb=" O VAL L 849 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'L' and resid 1075 through 1076 removed outlier: 7.999A pdb=" N LEU L1135 " --> pdb=" O ARG L1049 " (cutoff:3.500A) removed outlier: 5.234A pdb=" N ARG L1049 " --> pdb=" O LEU L1135 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N MET L1141 " --> pdb=" O GLY L1043 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N GLY L1043 " --> pdb=" O MET L1141 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N ALA L1143 " --> pdb=" O ALA L1041 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ALA L1041 " --> pdb=" O ALA L1143 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N TYR L1198 " --> pdb=" O GLY L1048 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N VAL L1050 " --> pdb=" O VAL L1196 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N VAL L1196 " --> pdb=" O VAL L1050 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N ALA L1157 " --> pdb=" O VAL L1196 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N TYR L1198 " --> pdb=" O ALA L1157 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'L' and resid 1075 through 1076 removed outlier: 9.132A pdb=" N VAL L1178 " --> pdb=" O ALA L1143 " (cutoff:3.500A) removed outlier: 8.123A pdb=" N PHE L1180 " --> pdb=" O PRO L1145 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N MET L1147 " --> pdb=" O PHE L1180 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N VAL L1182 " --> pdb=" O MET L1147 " (cutoff:3.500A) removed outlier: 6.002A pdb=" N HIS L1149 " --> pdb=" O VAL L1182 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'L' and resid 1083 through 1084 Processing sheet with id=AP8, first strand: chain 'M' and resid 246 through 248 removed outlier: 6.754A pdb=" N VAL M 233 " --> pdb=" O GLN M 246 " (cutoff:3.500A) removed outlier: 7.583A pdb=" N LEU M 248 " --> pdb=" O VAL M 233 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N VAL M 235 " --> pdb=" O LEU M 248 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N THR M 221 " --> pdb=" O GLN M 234 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N SER M 236 " --> pdb=" O HIS M 219 " (cutoff:3.500A) removed outlier: 8.505A pdb=" N HIS M 219 " --> pdb=" O SER M 236 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'M' and resid 258 through 259 Processing sheet with id=AQ1, first strand: chain 'M' and resid 266 through 273 removed outlier: 6.736A pdb=" N PHE M 266 " --> pdb=" O VAL M 306 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N VAL M 306 " --> pdb=" O PHE M 266 " (cutoff:3.500A) removed outlier: 6.938A pdb=" N ILE M 268 " --> pdb=" O ILE M 304 " (cutoff:3.500A) removed outlier: 7.058A pdb=" N ILE M 304 " --> pdb=" O ILE M 268 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N SER M 302 " --> pdb=" O PRO M 270 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL M 272 " --> pdb=" O ALA M 300 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N ALA M 300 " --> pdb=" O THR M1212 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N THR M1212 " --> pdb=" O ALA M 300 " (cutoff:3.500A) removed outlier: 6.840A pdb=" N SER M 302 " --> pdb=" O PHE M1210 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'M' and resid 282 through 284 Processing sheet with id=AQ3, first strand: chain 'M' and resid 378 through 380 Processing sheet with id=AQ4, first strand: chain 'M' and resid 432 through 436 removed outlier: 6.456A pdb=" N ASP M 449 " --> pdb=" O PHE M 434 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ARG M 436 " --> pdb=" O TRP M 447 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N TRP M 447 " --> pdb=" O ARG M 436 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ASN M1255 " --> pdb=" O GLU M 452 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'M' and resid 440 through 441 Processing sheet with id=AQ6, first strand: chain 'M' and resid 550 through 551 Processing sheet with id=AQ7, first strand: chain 'M' and resid 604 through 608 Processing sheet with id=AQ8, first strand: chain 'M' and resid 717 through 720 Processing sheet with id=AQ9, first strand: chain 'M' and resid 844 through 850 removed outlier: 3.804A pdb=" N MET M 846 " --> pdb=" O GLN M1002 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'M' and resid 1074 through 1076 removed outlier: 6.887A pdb=" N HIS M1075 " --> pdb=" O ILE M1109 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TRP M1108 " --> pdb=" O ARG M1138 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N GLU M1140 " --> pdb=" O TRP M1108 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N PHE M1110 " --> pdb=" O GLU M1140 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N GLY M1142 " --> pdb=" O PHE M1110 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ILE M1045 " --> pdb=" O ILE M1139 " (cutoff:3.500A) removed outlier: 4.141A pdb=" N MET M1141 " --> pdb=" O GLY M1043 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLY M1043 " --> pdb=" O MET M1141 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N ALA M1143 " --> pdb=" O ALA M1041 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N ALA M1041 " --> pdb=" O ALA M1143 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N TYR M1198 " --> pdb=" O GLY M1048 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL M1050 " --> pdb=" O VAL M1196 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N VAL M1196 " --> pdb=" O VAL M1050 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N ALA M1157 " --> pdb=" O VAL M1196 " (cutoff:3.500A) removed outlier: 8.435A pdb=" N TYR M1198 " --> pdb=" O ALA M1157 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'M' and resid 1074 through 1076 removed outlier: 6.887A pdb=" N HIS M1075 " --> pdb=" O ILE M1109 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N TRP M1108 " --> pdb=" O ARG M1138 " (cutoff:3.500A) removed outlier: 7.754A pdb=" N GLU M1140 " --> pdb=" O TRP M1108 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N PHE M1110 " --> pdb=" O GLU M1140 " (cutoff:3.500A) removed outlier: 8.463A pdb=" N GLY M1142 " --> pdb=" O PHE M1110 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'M' and resid 1083 through 1084 4111 hydrogen bonds defined for protein. 11295 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 292 hydrogen bonds 584 hydrogen bond angles 0 basepair planarities 146 basepair parallelities 282 stacking parallelities Total time for adding SS restraints: 60.13 Time building geometry restraints manager: 39.31 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 3075 1.04 - 1.23: 2875 1.23 - 1.43: 45987 1.43 - 1.62: 65440 1.62 - 1.82: 1092 Bond restraints: 118469 Sorted by residual: bond pdb=" CA GLU L 400 " pdb=" C GLU L 400 " ideal model delta sigma weight residual 1.522 1.286 0.236 1.37e-02 5.33e+03 2.96e+02 bond pdb=" N PRO K 270 " pdb=" CD PRO K 270 " ideal model delta sigma weight residual 1.473 1.615 -0.142 1.40e-02 5.10e+03 1.02e+02 bond pdb=" C8 A T 11 " pdb=" H8 A T 11 " ideal model delta sigma weight residual 0.930 1.122 -0.192 2.00e-02 2.50e+03 9.20e+01 bond pdb=" C8 A U 18 " pdb=" H8 A U 18 " ideal model delta sigma weight residual 0.930 1.121 -0.191 2.00e-02 2.50e+03 9.09e+01 bond pdb=" C8 A U 16 " pdb=" H8 A U 16 " ideal model delta sigma weight residual 0.930 1.120 -0.190 2.00e-02 2.50e+03 9.06e+01 ... (remaining 118464 not shown) Histogram of bond angle deviations from ideal: 90.96 - 99.65: 116 99.65 - 108.35: 10393 108.35 - 117.04: 81002 117.04 - 125.73: 71265 125.73 - 134.42: 3508 Bond angle restraints: 166284 Sorted by residual: angle pdb=" O ALA L 399 " pdb=" C ALA L 399 " pdb=" N GLU L 400 " ideal model delta sigma weight residual 122.39 108.01 14.38 1.48e+00 4.57e-01 9.44e+01 angle pdb=" C GLU L 400 " pdb=" N LYS L 401 " pdb=" CA LYS L 401 " ideal model delta sigma weight residual 120.31 106.28 14.03 1.52e+00 4.33e-01 8.53e+01 angle pdb=" N SER M 566 " pdb=" CA SER M 566 " pdb=" C SER M 566 " ideal model delta sigma weight residual 111.69 122.85 -11.16 1.23e+00 6.61e-01 8.23e+01 angle pdb=" O3' U U 17 " pdb=" P A U 18 " pdb=" O5' A U 18 " ideal model delta sigma weight residual 104.00 90.96 13.04 1.50e+00 4.44e-01 7.56e+01 angle pdb=" O3' U P 12 " pdb=" P A P 13 " pdb=" O5' A P 13 " ideal model delta sigma weight residual 104.00 90.99 13.01 1.50e+00 4.44e-01 7.52e+01 ... (remaining 166279 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 63746 17.98 - 35.97: 4883 35.97 - 53.95: 840 53.95 - 71.94: 630 71.94 - 89.92: 119 Dihedral angle restraints: 70218 sinusoidal: 30798 harmonic: 39420 Sorted by residual: dihedral pdb=" CA PRO D 231 " pdb=" C PRO D 231 " pdb=" N ILE D 232 " pdb=" CA ILE D 232 " ideal model delta harmonic sigma weight residual 180.00 -140.16 -39.84 0 5.00e+00 4.00e-02 6.35e+01 dihedral pdb=" CA PHE M 285 " pdb=" C PHE M 285 " pdb=" N PHE M 286 " pdb=" CA PHE M 286 " ideal model delta harmonic sigma weight residual -180.00 -144.29 -35.71 0 5.00e+00 4.00e-02 5.10e+01 dihedral pdb=" CA GLN F 234 " pdb=" C GLN F 234 " pdb=" N VAL F 235 " pdb=" CA VAL F 235 " ideal model delta harmonic sigma weight residual -180.00 -146.87 -33.13 0 5.00e+00 4.00e-02 4.39e+01 ... (remaining 70215 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.078: 16373 0.078 - 0.156: 1872 0.156 - 0.233: 100 0.233 - 0.311: 4 0.311 - 0.389: 2 Chirality restraints: 18351 Sorted by residual: chirality pdb=" CA ASN H 585 " pdb=" N ASN H 585 " pdb=" C ASN H 585 " pdb=" CB ASN H 585 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.79e+00 chirality pdb=" CA SER M 566 " pdb=" N SER M 566 " pdb=" C SER M 566 " pdb=" CB SER M 566 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.07e+00 chirality pdb=" CA SER K 586 " pdb=" N SER K 586 " pdb=" C SER K 586 " pdb=" CB SER K 586 " both_signs ideal model delta sigma weight residual False 2.51 2.21 0.30 2.00e-01 2.50e+01 2.26e+00 ... (remaining 18348 not shown) Planarity restraints: 19551 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA L 399 " -0.032 2.00e-02 2.50e+03 5.59e-02 3.13e+01 pdb=" C ALA L 399 " 0.097 2.00e-02 2.50e+03 pdb=" O ALA L 399 " -0.032 2.00e-02 2.50e+03 pdb=" N GLU L 400 " -0.033 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG M 673 " -0.019 2.00e-02 2.50e+03 3.69e-02 1.37e+01 pdb=" C ARG M 673 " 0.064 2.00e-02 2.50e+03 pdb=" O ARG M 673 " -0.023 2.00e-02 2.50e+03 pdb=" N ARG M 674 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS D 230 " 0.057 5.00e-02 4.00e+02 8.55e-02 1.17e+01 pdb=" N PRO D 231 " -0.148 5.00e-02 4.00e+02 pdb=" CA PRO D 231 " 0.045 5.00e-02 4.00e+02 pdb=" CD PRO D 231 " 0.046 5.00e-02 4.00e+02 ... (remaining 19548 not shown) Histogram of nonbonded interaction distances: 1.04 - 1.75: 25 1.75 - 2.47: 3705 2.47 - 3.18: 116874 3.18 - 3.89: 257281 3.89 - 4.60: 371717 Nonbonded interactions: 749602 Sorted by model distance: nonbonded pdb=" CG PHE D 385 " pdb=" CE MET M1117 " model vdw 1.043 3.450 nonbonded pdb=" CE2 PHE D 385 " pdb=" SD MET M1117 " model vdw 1.044 3.550 nonbonded pdb=" NZ LYS M 242 " pdb=" O2' A S 7 " model vdw 1.051 2.350 nonbonded pdb=" CB ASN k 128 " pdb=" CE MET L1272 " model vdw 1.057 3.400 nonbonded pdb=" CZ PHE D 385 " pdb=" SD MET M1117 " model vdw 1.116 3.550 ... (remaining 749597 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 'D' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )))) selection = (chain 'E' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1275)) selection = (chain 'F' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )))) selection = (chain 'G' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1275)) selection = (chain 'H' and (resid 214 or resid 217 or resid 219 or resid 225 or resid 241 th \ rough 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )))) selection = (chain 'I' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1275)) selection = (chain 'J' and (resid 214 or resid 217 or resid 219 or resid 225 or resid 241 th \ rough 1274 or (resid 1275 and (name N or name CA or name C or name O or name CB \ or name CG or name CD )))) selection = (chain 'K' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1275)) selection = (chain 'L' and (resid 214 or resid 217 or resid 219 or resid 225 through 1274 or \ (resid 1275 and (name N or name CA or name C or name O or name CB or name CG or \ name CD )))) selection = (chain 'M' and (resid 225 or resid 228 or resid 230 or resid 236 or resid 241 th \ rough 1275)) } ncs_group { reference = (chain 'N' and ((resid 3 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 4 and (name \ P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 5 and (name P or name OP1 or name OP2 or name O5' or name C5' or na \ me C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' o \ r name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or n \ ame C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or \ name H2' or name HO2' or name H1' or name H8 )) or (resid 6 and (name P or name \ OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or \ name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or \ name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or \ name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (res \ id 7 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or \ name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 \ or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or \ name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' \ or name HO2' or name H1' or name H8 )) or (resid 8 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 o \ r name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' \ or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 9 and ( \ name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' o \ r name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 \ or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or \ name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO \ 2' or name H1' or name H8 )) or (resid 10 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2 \ ' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 \ or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H \ 3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 11 and (name P o \ r name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C \ 3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name \ N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 \ or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or na \ me H1' or name H8 )) or (resid 12 and (name P or name OP1 or name OP2 or name O5 \ ' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or nam \ e O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name \ O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or na \ me H2' or name HO2' or name H1' or name H6 )) or (resid 13 and (name P or name O \ P1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or na \ me O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or n \ ame C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name \ H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' o \ r name H8 )) or (resid 14 and (name P or name OP1 or name OP2 or name O5' or nam \ e C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or n \ ame C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' o \ r name HO2' or name H1' or name H6 )) or (resid 15 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 o \ r name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or \ name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H \ 8 )) or (resid 16 and (name P or name OP1 or name OP2 or name O5' or name C5' or \ name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1 \ ' or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 o \ r name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name H \ O2' or name H1' or name H6 )) or (resid 17 and (name P or name OP1 or name OP2 o \ r name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C \ 2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C \ 6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5' \ ' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or \ (resid 18 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4 \ ' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or nam \ e N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C \ 6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or n \ ame H1' or name H6 )) or (resid 19 and (name P or name OP1 or name OP2 or name O \ 5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or na \ me O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or nam \ e N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or nam \ e H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 2 \ 0 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or nam \ e O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or \ name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or nam \ e H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' \ or name H6 )) or (resid 21 and (name P or name OP1 or name OP2 or name O5' or na \ me C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' o \ r name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or \ name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or \ name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 22 and (n \ ame P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or \ name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 \ or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or \ name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name \ H6 )) or (resid 23 and (name P or name OP1 or name OP2 or name O5' or name C5' o \ r name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C \ 1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 \ or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3 \ ' or name H2' or name HO2' or name H1' or name H8 )) or (resid 24 and (name P or \ name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3 \ ' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name \ O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5 \ '' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or \ (resid 25 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C \ 4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or na \ me N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name \ C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or nam \ e H2' or name HO2' or name H1' or name H8 )) or (resid 26 and (name P or name OP \ 1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or nam \ e O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or na \ me N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or na \ me H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid \ 27 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or na \ me O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or \ name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or na \ me N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or \ name HO2' or name H1' or name H8 )) or (resid 28 and (name P or name OP1 or nam \ e OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or \ name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or \ name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' o \ r name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 29 and ( \ name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' o \ r name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 \ or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or \ name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO \ 2' or name H1' or name H8 )) or (resid 30 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2 \ ' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 \ or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H \ 3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 31 and (name P o \ r name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C \ 3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name \ N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 \ or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or na \ me H1' or name H8 )))) selection = (chain 'O' and ((resid 3 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 4 and (name \ P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 5 and (name P or name OP1 or name OP2 or name O5' or name C5' or na \ me C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' o \ r name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or n \ ame C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or \ name H2' or name HO2' or name H1' or name H8 )) or (resid 6 and (name P or name \ OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or \ name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or \ name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or \ name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (res \ id 7 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or \ name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 \ or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or \ name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' \ or name HO2' or name H1' or name H8 )) or (resid 8 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 o \ r name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' \ or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 9 and ( \ name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' o \ r name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 \ or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or \ name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO \ 2' or name H1' or name H8 )) or (resid 10 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2 \ ' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 \ or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H \ 3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 11 and (name P o \ r name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C \ 3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name \ N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 \ or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or na \ me H1' or name H8 )) or (resid 12 and (name P or name OP1 or name OP2 or name O5 \ ' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or nam \ e O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name \ O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or na \ me H2' or name HO2' or name H1' or name H6 )) or (resid 13 and (name P or name O \ P1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or na \ me O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or n \ ame C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name \ H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' o \ r name H8 )) or (resid 14 and (name P or name OP1 or name OP2 or name O5' or nam \ e C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or n \ ame C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' o \ r name HO2' or name H1' or name H6 )) or (resid 15 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 o \ r name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or \ name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H \ 8 )) or (resid 16 and (name P or name OP1 or name OP2 or name O5' or name C5' or \ name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1 \ ' or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 o \ r name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name H \ O2' or name H1' or name H6 )) or (resid 17 and (name P or name OP1 or name OP2 o \ r name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C \ 2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C \ 6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5' \ ' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or \ (resid 18 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4 \ ' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or nam \ e N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C \ 6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or n \ ame H1' or name H6 )) or (resid 19 and (name P or name OP1 or name OP2 or name O \ 5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or na \ me O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or nam \ e N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or nam \ e H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 2 \ 0 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or nam \ e O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or \ name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or nam \ e H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' \ or name H6 )) or (resid 21 and (name P or name OP1 or name OP2 or name O5' or na \ me C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' o \ r name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or \ name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or \ name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 22 and (n \ ame P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or \ name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 \ or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or \ name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name \ H6 )) or (resid 23 and (name P or name OP1 or name OP2 or name O5' or name C5' o \ r name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C \ 1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 \ or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3 \ ' or name H2' or name HO2' or name H1' or name H8 )) or (resid 24 and (name P or \ name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3 \ ' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name \ O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5 \ '' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or \ (resid 25 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C \ 4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or na \ me N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name \ C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or nam \ e H2' or name HO2' or name H1' or name H8 )) or (resid 26 and (name P or name OP \ 1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or nam \ e O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or na \ me N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or na \ me H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid \ 27 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or na \ me O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or \ name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or na \ me N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or \ name HO2' or name H1' or name H8 )) or (resid 28 and (name P or name OP1 or nam \ e OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or \ name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or \ name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' o \ r name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 29 and ( \ name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' o \ r name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 \ or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or \ name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO \ 2' or name H1' or name H8 )) or (resid 30 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2 \ ' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 \ or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H \ 3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 31 and (name P o \ r name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C \ 3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name \ N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 \ or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or na \ me H1' or name H8 )))) selection = (chain 'P' and ((resid 1 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 2 and (name \ P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 3 and (name P or name OP1 or name OP2 or name O5' or name C5' or na \ me C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' o \ r name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or n \ ame C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or \ name H2' or name HO2' or name H1' or name H8 )) or (resid 4 and (name P or name \ OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or \ name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or \ name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or \ name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (res \ id 5 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or \ name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 \ or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or \ name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' \ or name HO2' or name H1' or name H8 )) or (resid 6 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 o \ r name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' \ or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 7 and ( \ name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' o \ r name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 \ or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or \ name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO \ 2' or name H1' or name H8 )) or (resid 8 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 \ or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3 \ ' or name H2' or name HO2' or name H1' or name H6 )) or (resid 9 and (name P or \ name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' \ or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N \ 7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 o \ r name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name \ H1' or name H8 )) or (resid 10 and (name P or name OP1 or name OP2 or name O5' \ or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name \ O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name O \ 4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or name \ H2' or name HO2' or name H1' or name H6 )) or (resid 11 and (name P or name OP1 \ or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name \ O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or nam \ e C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H \ 5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or \ name H8 )) or (resid 12 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or n \ ame C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or nam \ e C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or \ name HO2' or name H1' or name H6 )) or (resid 13 and (name P or name OP1 or name \ OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or \ name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or \ name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 \ )) or (resid 14 and (name P or name OP1 or name OP2 or name O5' or name C5' or n \ ame C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' \ or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or \ name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2 \ ' or name H1' or name H6 )) or (resid 15 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 \ or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' \ or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (r \ esid 16 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' \ or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name \ N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 \ or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or nam \ e H1' or name H6 )) or (resid 17 and (name P or name OP1 or name OP2 or name O5' \ or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name \ O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name \ N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name \ H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 18 \ and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name \ O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or na \ me C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name \ H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or \ name H6 )) or (resid 19 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 20 and (nam \ e P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or n \ ame C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or n \ ame H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 21 and (name P or name OP1 or name OP2 or name O5' or name C5' or \ name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' \ or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or \ name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' \ or name H2' or name HO2' or name H1' or name H8 )) or (resid 22 and (name P or n \ ame OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' \ or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 \ or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' \ or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or ( \ resid 23 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' \ or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name \ N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 \ or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name \ H2' or name HO2' or name H1' or name H8 )) or (resid 24 and (name P or name OP1 \ or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name \ O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name \ N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name \ H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 25 \ and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name \ O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or n \ ame C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name \ N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or n \ ame HO2' or name H1' or name H8 )) or (resid 26 and (name P or name OP1 or name \ OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or n \ ame C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or n \ ame C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or \ name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 27 and (na \ me P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or \ name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 o \ r name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or n \ ame C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' \ or name H1' or name H8 )) or (resid 28 and (name P or name OP1 or name OP2 or n \ ame O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 o \ r name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3' \ or name H2' or name HO2' or name H1' or name H6 )) or (resid 29 and (name P or \ name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' \ or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N \ 7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 o \ r name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name \ H1' or name H8 )))) selection = (chain 'Q' and ((resid 1 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 2 and (name \ P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 3 and (name P or name OP1 or name OP2 or name O5' or name C5' or na \ me C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' o \ r name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or n \ ame C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or \ name H2' or name HO2' or name H1' or name H8 )) or (resid 4 and (name P or name \ OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or \ name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or \ name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or \ name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (res \ id 5 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or \ name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 \ or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or \ name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' \ or name HO2' or name H1' or name H8 )) or (resid 6 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 o \ r name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' \ or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 7 and ( \ name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' o \ r name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 \ or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or \ name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO \ 2' or name H1' or name H8 )) or (resid 8 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 \ or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3 \ ' or name H2' or name HO2' or name H1' or name H6 )) or (resid 9 and (name P or \ name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' \ or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N \ 7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 o \ r name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name \ H1' or name H8 )) or (resid 10 and (name P or name OP1 or name OP2 or name O5' \ or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name \ O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name O \ 4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or name \ H2' or name HO2' or name H1' or name H6 )) or (resid 11 and (name P or name OP1 \ or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name \ O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or nam \ e C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H \ 5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or \ name H8 )) or (resid 12 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or n \ ame C1' or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or nam \ e C5 or name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or \ name HO2' or name H1' or name H6 )) or (resid 13 and (name P or name OP1 or name \ OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or \ name C2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or \ name C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 \ )) or (resid 14 and (name P or name OP1 or name OP2 or name O5' or name C5' or n \ ame C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' \ or name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or \ name C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2 \ ' or name H1' or name H6 )) or (resid 15 and (name P or name OP1 or name OP2 or \ name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 \ or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' \ or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (r \ esid 16 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' \ or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name \ N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 \ or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or nam \ e H1' or name H6 )) or (resid 17 and (name P or name OP1 or name OP2 or name O5' \ or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name \ O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name \ N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name \ H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 18 \ and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name \ O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or na \ me C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name \ H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or \ name H6 )) or (resid 19 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 20 and (nam \ e P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or n \ ame C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or n \ ame H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 21 and (name P or name OP1 or name OP2 or name O5' or name C5' or \ name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' \ or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or \ name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' \ or name H2' or name HO2' or name H1' or name H8 )) or (resid 22 and (name P or n \ ame OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' \ or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 \ or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' \ or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or ( \ resid 23 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' \ or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name \ N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 \ or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name \ H2' or name HO2' or name H1' or name H8 )) or (resid 24 and (name P or name OP1 \ or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name \ O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name \ N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name \ H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 25 \ and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name \ O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or n \ ame C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name \ N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or n \ ame HO2' or name H1' or name H8 )) or (resid 26 and (name P or name OP1 or name \ OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or n \ ame C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or n \ ame C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or \ name H3' or name H2' or name HO2' or name H1' or name H6 )) or (resid 27 and (na \ me P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or \ name C3' or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 o \ r name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or n \ ame C4 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' \ or name H1' or name H8 )) or (resid 28 and (name P or name OP1 or name OP2 or n \ ame O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 or name C4 o \ r name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' or name H3' \ or name H2' or name HO2' or name H1' or name H6 )) or (resid 29 and (name P or \ name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' \ or name O3' or name C2' or name O2' or name C1' or name N9 or name C8 or name N \ 7 or name C5 or name C6 or name N6 or name N1 or name C2 or name N3 or name C4 o \ r name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name \ H1' or name H8 )))) selection = (chain 'T' and ((resid 3 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or \ name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or na \ me N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or n \ ame H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 4 and (name \ P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or na \ me C3' or name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or \ name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or na \ me H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 \ )) or (resid 5 and (name P or name OP1 or name OP2 or name O5' or name C5' or na \ me C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' o \ r name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or n \ ame C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or \ name H2' or name HO2' or name H1' or name H8 )) or (resid 6 and (name P or name \ OP1 or name OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or \ name O3' or name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or \ name N3 or name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or \ name H4' or name H3' or name H2' or name HO2' or name H1' or name H6 )) or (res \ id 7 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or \ name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N9 \ or name C8 or name N7 or name C5 or name C6 or name N6 or name N1 or name C2 or \ name N3 or name C4 or name H5' or name H5'' or name H4' or name H3' or name H2' \ or name HO2' or name H1' or name H8 )) or (resid 8 and (name P or name OP1 or na \ me OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' o \ r name C2' or name O2' or name C1' or name N1 or name C2 or name O2 or name N3 o \ r name C4 or name O4 or name C5 or name C6 or name H5' or name H5'' or name H4' \ or name H3' or name H2' or name HO2' or name H1' or name H6 )) or resid 9 throug \ h 31)) selection = (chain 'U' and (resid 2 through 23 or (resid 24 and (name P or name OP1 or name \ OP2 or name O5' or name C5' or name C4' or name O4' or name C3' or name O3' or n \ ame C2' or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or n \ ame C6 or name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or nam \ e H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 ) \ ) or (resid 25 and (name P or name OP1 or name OP2 or name O5' or name C5' or na \ me C4' or name O4' or name C3' or name O3' or name C2' or name O2' or name C1' o \ r name N1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or n \ ame C6 or name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' \ or name H1' or name H6 )) or (resid 26 and (name P or name OP1 or name OP2 or n \ ame O5' or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' \ or name O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 o \ r name N6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' o \ r name H4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (re \ sid 27 and (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' o \ r name O4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N \ 1 or name C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 o \ r name H5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name \ H1' or name H6 )) or (resid 28 and (name P or name OP1 or name OP2 or name O5' \ or name C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name \ O2' or name C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N \ 6 or name N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H \ 4' or name H3' or name H2' or name HO2' or name H1' or name H8 )) or (resid 29 a \ nd (name P or name OP1 or name OP2 or name O5' or name C5' or name C4' or name O \ 4' or name C3' or name O3' or name C2' or name O2' or name C1' or name N1 or nam \ e C2 or name O2 or name N3 or name C4 or name O4 or name C5 or name C6 or name H \ 5' or name H5'' or name H4' or name H3' or name H2' or name HO2' or name H1' or \ name H6 )) or (resid 30 and (name P or name OP1 or name OP2 or name O5' or name \ C5' or name C4' or name O4' or name C3' or name O3' or name C2' or name O2' or n \ ame C1' or name N9 or name C8 or name N7 or name C5 or name C6 or name N6 or nam \ e N1 or name C2 or name N3 or name C4 or name H5' or name H5'' or name H4' or na \ me H3' or name H2' or name HO2' or name H1' or name H8 )))) } ncs_group { reference = chain 'R' selection = chain 'S' } ncs_group { reference = chain 'e' selection = (chain 'g' and resid 1 through 167) selection = chain 'i' selection = chain 'k' selection = (chain 'm' and (resid 1 through 12 or resid 40 through 167)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.080 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 1.940 Extract box with map and model: 16.740 Check model and map are aligned: 1.210 Set scattering table: 0.780 Process input model: 259.630 Find NCS groups from input model: 7.550 Set up NCS constraints: 0.450 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 293.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6724 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.236 115371 Z= 0.413 Angle : 0.815 14.381 158994 Z= 0.455 Chirality : 0.047 0.389 18351 Planarity : 0.004 0.085 19421 Dihedral : 13.488 89.924 44023 Min Nonbonded Distance : 1.043 Molprobity Statistics. All-atom Clashscore : 9.19 Ramachandran Plot: Outliers : 0.06 % Allowed : 3.85 % Favored : 96.09 % Rotamer: Outliers : 0.21 % Allowed : 0.28 % Favored : 99.51 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.08), residues: 13308 helix: 1.54 (0.08), residues: 4765 sheet: -1.20 (0.13), residues: 1355 loop : -0.30 (0.08), residues: 7188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP B 902 HIS 0.007 0.001 HIS F 360 PHE 0.046 0.001 PHE K 354 TYR 0.034 0.001 TYR B 841 ARG 0.018 0.001 ARG F 428 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2917 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 2892 time to evaluate : 9.081 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: A 16 GLU cc_start: 0.9253 (tm-30) cc_final: 0.8936 (tm-30) REVERT: A 26 VAL cc_start: 0.9335 (t) cc_final: 0.8941 (t) REVERT: A 45 ASP cc_start: 0.9320 (m-30) cc_final: 0.9059 (m-30) REVERT: A 61 ASP cc_start: 0.9237 (m-30) cc_final: 0.8884 (m-30) REVERT: A 116 ASP cc_start: 0.8572 (m-30) cc_final: 0.7919 (m-30) REVERT: A 262 ARG cc_start: 0.7547 (tpm170) cc_final: 0.7216 (tpm170) REVERT: A 329 GLU cc_start: 0.8236 (mm-30) cc_final: 0.7983 (mm-30) REVERT: A 330 MET cc_start: 0.9389 (tmm) cc_final: 0.8996 (tmm) REVERT: A 356 MET cc_start: 0.9124 (tpp) cc_final: 0.8910 (tpp) REVERT: A 462 GLU cc_start: 0.9253 (mm-30) cc_final: 0.9027 (mm-30) REVERT: A 510 MET cc_start: 0.9100 (mmm) cc_final: 0.8508 (mmm) REVERT: A 516 ASP cc_start: 0.9150 (m-30) cc_final: 0.8855 (m-30) REVERT: A 533 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8474 (mt-10) REVERT: A 566 GLU cc_start: 0.8864 (mp0) cc_final: 0.7452 (mm-30) REVERT: A 578 MET cc_start: 0.9286 (ttm) cc_final: 0.8943 (ttm) REVERT: A 657 GLU cc_start: 0.9256 (mt-10) cc_final: 0.9021 (mt-10) REVERT: B 41 ASP cc_start: 0.9268 (t70) cc_final: 0.8618 (t70) REVERT: B 43 TYR cc_start: 0.9084 (m-80) cc_final: 0.8615 (m-80) REVERT: B 117 GLU cc_start: 0.8811 (tm-30) cc_final: 0.8200 (tm-30) REVERT: B 121 ASN cc_start: 0.8940 (m110) cc_final: 0.8654 (m110) REVERT: B 124 LYS cc_start: 0.8767 (ptpp) cc_final: 0.8497 (pttt) REVERT: B 192 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8513 (mm-30) REVERT: B 201 LEU cc_start: 0.9331 (mt) cc_final: 0.9106 (tt) REVERT: B 208 LEU cc_start: 0.9471 (mt) cc_final: 0.9248 (mt) REVERT: B 257 CYS cc_start: 0.9609 (m) cc_final: 0.9329 (m) REVERT: B 290 GLU cc_start: 0.8157 (tp30) cc_final: 0.7920 (tp30) REVERT: B 444 ASP cc_start: 0.9254 (t70) cc_final: 0.8994 (t70) REVERT: B 512 ASP cc_start: 0.9252 (m-30) cc_final: 0.8885 (m-30) REVERT: B 547 ASP cc_start: 0.8532 (m-30) cc_final: 0.8279 (m-30) REVERT: B 630 GLU cc_start: 0.8410 (tp30) cc_final: 0.8146 (tp30) REVERT: B 644 MET cc_start: 0.8805 (mpp) cc_final: 0.8543 (mpp) REVERT: B 700 GLU cc_start: 0.9012 (tm-30) cc_final: 0.8737 (tm-30) REVERT: B 717 LEU cc_start: 0.9658 (mm) cc_final: 0.9438 (mm) REVERT: B 780 GLU cc_start: 0.8820 (tm-30) cc_final: 0.7614 (tp30) REVERT: B 941 LYS cc_start: 0.9374 (mmmt) cc_final: 0.8938 (mmmm) REVERT: B 975 SER cc_start: 0.8796 (p) cc_final: 0.8567 (p) REVERT: B 981 ASN cc_start: 0.9050 (t0) cc_final: 0.8624 (t0) REVERT: B 983 GLU cc_start: 0.8879 (tt0) cc_final: 0.8663 (tt0) REVERT: B 1022 GLU cc_start: 0.8543 (mm-30) cc_final: 0.8223 (mm-30) REVERT: B 1053 LEU cc_start: 0.9438 (tp) cc_final: 0.9211 (tp) REVERT: B 1120 ASP cc_start: 0.8591 (t0) cc_final: 0.8344 (t0) REVERT: B 1154 GLU cc_start: 0.8876 (pm20) cc_final: 0.8556 (pm20) REVERT: D 279 ASP cc_start: 0.8936 (m-30) cc_final: 0.7710 (t70) REVERT: D 319 ASP cc_start: 0.9145 (t70) cc_final: 0.8684 (t0) REVERT: D 368 ASP cc_start: 0.8954 (t0) cc_final: 0.8710 (t0) REVERT: D 398 ASP cc_start: 0.8441 (t70) cc_final: 0.8010 (t70) REVERT: D 464 ARG cc_start: 0.4850 (mmt180) cc_final: 0.4318 (mmt180) REVERT: D 552 ASP cc_start: 0.9178 (t70) cc_final: 0.8925 (t0) REVERT: D 609 ASP cc_start: 0.9035 (t70) cc_final: 0.8593 (t70) REVERT: D 624 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8311 (mm-30) REVERT: D 641 ASP cc_start: 0.9498 (t0) cc_final: 0.9206 (t0) REVERT: D 737 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8114 (mt-10) REVERT: D 793 MET cc_start: 0.9566 (tpt) cc_final: 0.9176 (tpt) REVERT: D 909 TYR cc_start: 0.7113 (m-80) cc_final: 0.6619 (m-80) REVERT: D 985 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8496 (mp0) REVERT: D 1044 ASP cc_start: 0.8710 (m-30) cc_final: 0.8279 (m-30) REVERT: D 1068 ASP cc_start: 0.8716 (p0) cc_final: 0.8458 (p0) REVERT: D 1070 ASP cc_start: 0.8609 (p0) cc_final: 0.8320 (p0) REVERT: D 1080 ASP cc_start: 0.8490 (p0) cc_final: 0.8012 (p0) REVERT: D 1117 MET cc_start: 0.9433 (mmm) cc_final: 0.9201 (mmm) REVERT: D 1127 ASP cc_start: 0.9377 (m-30) cc_final: 0.9023 (m-30) REVERT: D 1152 ASP cc_start: 0.9319 (t0) cc_final: 0.9071 (t0) REVERT: D 1187 ASP cc_start: 0.8937 (p0) cc_final: 0.8727 (p0) REVERT: D 1203 GLU cc_start: 0.8943 (pm20) cc_final: 0.8737 (pm20) REVERT: D 1206 ASP cc_start: 0.8444 (t0) cc_final: 0.8224 (t0) REVERT: e 93 ASN cc_start: 0.8548 (t0) cc_final: 0.7731 (t0) REVERT: e 95 HIS cc_start: 0.8651 (m90) cc_final: 0.8347 (m90) REVERT: e 99 LYS cc_start: 0.8712 (mptt) cc_final: 0.8501 (mptt) REVERT: e 100 ASP cc_start: 0.8869 (m-30) cc_final: 0.8510 (m-30) REVERT: e 138 ASN cc_start: 0.9258 (t0) cc_final: 0.8835 (t0) REVERT: E 324 MET cc_start: 0.8789 (mmm) cc_final: 0.8293 (mmm) REVERT: E 331 ASN cc_start: 0.8950 (m-40) cc_final: 0.8620 (m-40) REVERT: E 332 ILE cc_start: 0.9769 (tp) cc_final: 0.9561 (tp) REVERT: E 353 MET cc_start: 0.9304 (mpp) cc_final: 0.8685 (mpp) REVERT: E 446 GLU cc_start: 0.8309 (mm-30) cc_final: 0.7583 (mm-30) REVERT: E 513 GLU cc_start: 0.8986 (mt-10) cc_final: 0.8468 (mp0) REVERT: E 538 ASP cc_start: 0.8972 (m-30) cc_final: 0.8769 (m-30) REVERT: E 544 GLN cc_start: 0.9370 (tm-30) cc_final: 0.9029 (tm-30) REVERT: E 641 ASP cc_start: 0.9379 (t0) cc_final: 0.9068 (t0) REVERT: E 798 ASP cc_start: 0.8536 (m-30) cc_final: 0.8034 (m-30) REVERT: E 804 LYS cc_start: 0.9036 (ptpt) cc_final: 0.8786 (ptpt) REVERT: E 982 MET cc_start: 0.9083 (ppp) cc_final: 0.8803 (ttp) REVERT: E 1155 GLN cc_start: 0.9159 (mm110) cc_final: 0.8868 (mm110) REVERT: F 229 ASN cc_start: 0.9240 (m110) cc_final: 0.9031 (m110) REVERT: F 353 MET cc_start: 0.9177 (OUTLIER) cc_final: 0.8827 (mmt) REVERT: F 446 GLU cc_start: 0.8924 (tp30) cc_final: 0.8591 (tp30) REVERT: F 464 ARG cc_start: 0.4320 (mmt180) cc_final: 0.3033 (mmt180) REVERT: F 478 GLU cc_start: 0.8964 (mt-10) cc_final: 0.8587 (mt-10) REVERT: F 502 ASN cc_start: 0.8241 (m-40) cc_final: 0.7770 (m-40) REVERT: F 533 GLN cc_start: 0.9387 (tm-30) cc_final: 0.9132 (tm-30) REVERT: F 628 ASP cc_start: 0.9171 (m-30) cc_final: 0.8497 (m-30) REVERT: F 846 MET cc_start: 0.8925 (tmm) cc_final: 0.8444 (tmm) REVERT: F 890 LYS cc_start: 0.9346 (ttpp) cc_final: 0.8873 (tttt) REVERT: F 922 MET cc_start: 0.9403 (tmm) cc_final: 0.9165 (tmm) REVERT: F 989 SER cc_start: 0.8962 (m) cc_final: 0.8293 (p) REVERT: g 97 GLU cc_start: 0.9455 (tp30) cc_final: 0.9181 (tp30) REVERT: G 341 THR cc_start: 0.9402 (p) cc_final: 0.9089 (p) REVERT: G 347 ARG cc_start: 0.8757 (ptp-170) cc_final: 0.8542 (ptp-170) REVERT: G 353 MET cc_start: 0.9415 (mpp) cc_final: 0.8754 (mpp) REVERT: G 428 ARG cc_start: 0.8333 (mmp80) cc_final: 0.8113 (mmt-90) REVERT: G 446 GLU cc_start: 0.8704 (mm-30) cc_final: 0.7905 (mm-30) REVERT: G 552 ASP cc_start: 0.9274 (t0) cc_final: 0.8744 (t70) REVERT: G 624 GLU cc_start: 0.7413 (tm-30) cc_final: 0.6978 (tm-30) REVERT: G 720 ARG cc_start: 0.8624 (mtp-110) cc_final: 0.8398 (ttm110) REVERT: G 921 ASP cc_start: 0.8888 (m-30) cc_final: 0.8648 (m-30) REVERT: G 981 ASP cc_start: 0.8983 (m-30) cc_final: 0.8690 (m-30) REVERT: G 985 GLU cc_start: 0.8605 (mp0) cc_final: 0.8187 (mp0) REVERT: G 1014 GLU cc_start: 0.8308 (tm-30) cc_final: 0.8062 (tm-30) REVERT: G 1034 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8776 (mm-30) REVERT: G 1094 ILE cc_start: 0.9620 (tt) cc_final: 0.9187 (tt) REVERT: G 1101 MET cc_start: 0.9162 (mmm) cc_final: 0.8530 (mmp) REVERT: H 263 CYS cc_start: 0.8465 (t) cc_final: 0.8029 (t) REVERT: H 343 THR cc_start: 0.9335 (m) cc_final: 0.8809 (p) REVERT: H 398 ASP cc_start: 0.8271 (t70) cc_final: 0.8044 (t0) REVERT: H 446 GLU cc_start: 0.8446 (tp30) cc_final: 0.7909 (tp30) REVERT: H 464 ARG cc_start: 0.5187 (mmt180) cc_final: 0.4513 (mmm160) REVERT: H 478 GLU cc_start: 0.8832 (mt-10) cc_final: 0.8568 (mt-10) REVERT: H 502 ASN cc_start: 0.8134 (m110) cc_final: 0.7743 (m-40) REVERT: H 552 ASP cc_start: 0.8885 (t0) cc_final: 0.8427 (t0) REVERT: H 555 ILE cc_start: 0.9454 (mm) cc_final: 0.9227 (mm) REVERT: H 609 ASP cc_start: 0.8809 (t70) cc_final: 0.8463 (t70) REVERT: H 707 GLU cc_start: 0.8620 (mt-10) cc_final: 0.8415 (mt-10) REVERT: H 738 VAL cc_start: 0.9674 (t) cc_final: 0.9336 (p) REVERT: H 846 MET cc_start: 0.9385 (ppp) cc_final: 0.9098 (ppp) REVERT: H 1034 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8709 (mm-30) REVERT: H 1101 MET cc_start: 0.8026 (mtm) cc_final: 0.7534 (pmm) REVERT: H 1203 GLU cc_start: 0.8461 (pt0) cc_final: 0.8233 (pt0) REVERT: H 1206 ASP cc_start: 0.8613 (t0) cc_final: 0.8267 (t0) REVERT: i 53 TYR cc_start: 0.8252 (t80) cc_final: 0.7893 (t80) REVERT: i 119 GLN cc_start: 0.9338 (tt0) cc_final: 0.9112 (tt0) REVERT: i 132 GLU cc_start: 0.8865 (tt0) cc_final: 0.8628 (tt0) REVERT: i 147 GLN cc_start: 0.9105 (tm-30) cc_final: 0.8756 (tm-30) REVERT: I 222 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8576 (mt-10) REVERT: I 319 ASP cc_start: 0.8376 (t70) cc_final: 0.7957 (t0) REVERT: I 353 MET cc_start: 0.9260 (mpp) cc_final: 0.8497 (mpp) REVERT: I 466 MET cc_start: 0.9086 (tmm) cc_final: 0.8712 (tmm) REVERT: I 485 GLU cc_start: 0.8823 (tt0) cc_final: 0.8461 (tt0) REVERT: I 946 ASP cc_start: 0.8763 (m-30) cc_final: 0.8535 (m-30) REVERT: I 948 TYR cc_start: 0.8489 (m-10) cc_final: 0.8263 (m-10) REVERT: J 319 ASP cc_start: 0.9236 (t0) cc_final: 0.9011 (t0) REVERT: J 464 ARG cc_start: 0.4637 (mmt180) cc_final: 0.3482 (mmt180) REVERT: J 478 GLU cc_start: 0.8721 (mt-10) cc_final: 0.8430 (mt-10) REVERT: J 533 GLN cc_start: 0.8762 (tm-30) cc_final: 0.8546 (tm-30) REVERT: J 609 ASP cc_start: 0.9238 (t0) cc_final: 0.8979 (t0) REVERT: J 806 MET cc_start: 0.9084 (mmm) cc_final: 0.8645 (mmm) REVERT: J 985 GLU cc_start: 0.8334 (mp0) cc_final: 0.7961 (mp0) REVERT: J 989 SER cc_start: 0.9023 (t) cc_final: 0.8632 (t) REVERT: J 1080 ASP cc_start: 0.8483 (p0) cc_final: 0.8199 (p0) REVERT: J 1147 MET cc_start: 0.8517 (ttp) cc_final: 0.8077 (ttm) REVERT: J 1155 GLN cc_start: 0.8321 (mp10) cc_final: 0.7983 (mp10) REVERT: J 1255 ASN cc_start: 0.9127 (m-40) cc_final: 0.8891 (m-40) REVERT: k 83 LYS cc_start: 0.9470 (tppt) cc_final: 0.9221 (tppt) REVERT: k 99 LYS cc_start: 0.9118 (ttmm) cc_final: 0.8693 (mttp) REVERT: k 101 GLU cc_start: 0.8558 (mt-10) cc_final: 0.8155 (mt-10) REVERT: k 147 GLN cc_start: 0.8806 (tm-30) cc_final: 0.8542 (tm-30) REVERT: K 333 HIS cc_start: 0.9163 (p90) cc_final: 0.8898 (p90) REVERT: K 341 THR cc_start: 0.9467 (p) cc_final: 0.8989 (p) REVERT: K 342 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8571 (mm-30) REVERT: K 353 MET cc_start: 0.8948 (mpp) cc_final: 0.8350 (mpp) REVERT: K 354 PHE cc_start: 0.9311 (m-80) cc_final: 0.9095 (m-10) REVERT: K 513 GLU cc_start: 0.8768 (mt-10) cc_final: 0.8238 (mp0) REVERT: K 956 ARG cc_start: 0.8425 (ttm-80) cc_final: 0.8177 (ttm110) REVERT: K 1105 GLU cc_start: 0.8599 (pp20) cc_final: 0.8361 (pp20) REVERT: K 1262 TYR cc_start: 0.8891 (m-10) cc_final: 0.8315 (m-10) REVERT: L 263 CYS cc_start: 0.8410 (t) cc_final: 0.7994 (t) REVERT: L 272 VAL cc_start: 0.9040 (t) cc_final: 0.8786 (m) REVERT: L 426 CYS cc_start: 0.8635 (m) cc_final: 0.8356 (m) REVERT: L 464 ARG cc_start: 0.4044 (mmt-90) cc_final: 0.3329 (mmt180) REVERT: L 533 GLN cc_start: 0.9306 (tm-30) cc_final: 0.9059 (tm-30) REVERT: L 538 ASP cc_start: 0.8503 (t70) cc_final: 0.8295 (t0) REVERT: L 609 ASP cc_start: 0.8996 (t70) cc_final: 0.8716 (t70) REVERT: L 624 GLU cc_start: 0.8869 (mm-30) cc_final: 0.8160 (mm-30) REVERT: L 628 ASP cc_start: 0.9065 (m-30) cc_final: 0.8679 (m-30) REVERT: L 720 ARG cc_start: 0.6258 (mtt90) cc_final: 0.5775 (mtt180) REVERT: L 737 GLU cc_start: 0.8620 (mt-10) cc_final: 0.8281 (tm-30) REVERT: L 770 GLU cc_start: 0.9046 (tp30) cc_final: 0.8595 (tp30) REVERT: L 793 MET cc_start: 0.9464 (tpt) cc_final: 0.9243 (tpp) REVERT: L 946 ASP cc_start: 0.8570 (m-30) cc_final: 0.8310 (m-30) REVERT: L 978 ASP cc_start: 0.9195 (t0) cc_final: 0.8857 (t0) REVERT: m 97 GLU cc_start: 0.8366 (mm-30) cc_final: 0.8098 (mm-30) REVERT: M 319 ASP cc_start: 0.8719 (t70) cc_final: 0.8431 (t70) REVERT: M 478 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8733 (mt-10) REVERT: M 582 ARG cc_start: 0.9186 (mtp180) cc_final: 0.8294 (mtp-110) REVERT: M 1169 GLU cc_start: 0.8656 (mp0) cc_final: 0.8213 (mp0) outliers start: 25 outliers final: 9 residues processed: 2905 average time/residue: 0.9820 time to fit residues: 4966.5827 Evaluate side-chains 2568 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 2558 time to evaluate : 8.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain E residue 1112 LEU Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain F residue 353 MET Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain K residue 1059 LEU Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain M residue 216 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 1149 optimal weight: 9.9990 chunk 1031 optimal weight: 20.0000 chunk 572 optimal weight: 9.9990 chunk 352 optimal weight: 4.9990 chunk 695 optimal weight: 9.9990 chunk 551 optimal weight: 6.9990 chunk 1066 optimal weight: 6.9990 chunk 412 optimal weight: 8.9990 chunk 648 optimal weight: 0.0670 chunk 793 optimal weight: 8.9990 chunk 1235 optimal weight: 20.0000 overall best weight: 5.6126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 621 HIS ** A 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 537 GLN B 542 HIS B 726 GLN B1151 GLN ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 778 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1149 HIS e 86 ASN ** e 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN ** E 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 229 ASN ** F 230 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 246 GLN ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 375 HIS F 441 ASN ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 710 HIS F 759 ASN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 340 ASN G 550 GLN G 625 ASN ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 278 GLN H 429 ASN ** H 441 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H1123 ASN i 86 ASN ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1036 ASN ** k 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1025 GLN ** L 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 502 ASN ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 917 ASN L 937 GLN ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 119 GLN ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 146 ASN ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 625 ASN ** M 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6777 moved from start: 0.1102 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 115371 Z= 0.248 Angle : 0.543 9.339 158994 Z= 0.273 Chirality : 0.040 0.150 18351 Planarity : 0.004 0.077 19421 Dihedral : 8.034 78.400 18900 Min Nonbonded Distance : 1.907 Molprobity Statistics. All-atom Clashscore : 21.01 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.63 % Favored : 96.33 % Rotamer: Outliers : 2.01 % Allowed : 8.38 % Favored : 89.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 0.57 (0.08), residues: 13308 helix: 1.77 (0.08), residues: 4924 sheet: -1.10 (0.13), residues: 1404 loop : -0.26 (0.08), residues: 6980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP M1160 HIS 0.012 0.001 HIS M 219 PHE 0.015 0.001 PHE J 223 TYR 0.021 0.001 TYR E 948 ARG 0.007 0.000 ARG A 201 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2924 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 2688 time to evaluate : 8.974 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: A 16 GLU cc_start: 0.9217 (tm-30) cc_final: 0.8878 (tm-30) REVERT: A 45 ASP cc_start: 0.9262 (m-30) cc_final: 0.8998 (m-30) REVERT: A 61 ASP cc_start: 0.9235 (m-30) cc_final: 0.8871 (m-30) REVERT: A 98 VAL cc_start: 0.9052 (p) cc_final: 0.8803 (p) REVERT: A 114 LYS cc_start: 0.8541 (mmmt) cc_final: 0.7962 (mmmt) REVERT: A 116 ASP cc_start: 0.8183 (m-30) cc_final: 0.7970 (m-30) REVERT: A 256 ASP cc_start: 0.8646 (m-30) cc_final: 0.8185 (m-30) REVERT: A 262 ARG cc_start: 0.7712 (tpm170) cc_final: 0.7368 (tpm170) REVERT: A 329 GLU cc_start: 0.8312 (mm-30) cc_final: 0.8098 (mm-30) REVERT: A 330 MET cc_start: 0.9420 (tmm) cc_final: 0.9159 (tmm) REVERT: A 462 GLU cc_start: 0.9250 (mm-30) cc_final: 0.8970 (mm-30) REVERT: A 494 GLN cc_start: 0.9158 (mp10) cc_final: 0.8753 (mp10) REVERT: A 516 ASP cc_start: 0.9153 (m-30) cc_final: 0.8873 (m-30) REVERT: A 533 GLU cc_start: 0.8856 (mt-10) cc_final: 0.8519 (mt-10) REVERT: A 578 MET cc_start: 0.9293 (ttm) cc_final: 0.8936 (ttm) REVERT: B 41 ASP cc_start: 0.9258 (t70) cc_final: 0.8951 (t70) REVERT: B 48 GLU cc_start: 0.8435 (tm-30) cc_final: 0.8230 (tm-30) REVERT: B 122 ARG cc_start: 0.8967 (mtm-85) cc_final: 0.8539 (mtm-85) REVERT: B 192 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8529 (mm-30) REVERT: B 201 LEU cc_start: 0.9288 (mt) cc_final: 0.8977 (tt) REVERT: B 208 LEU cc_start: 0.9422 (mt) cc_final: 0.9186 (mt) REVERT: B 290 GLU cc_start: 0.8100 (tp30) cc_final: 0.7886 (tp30) REVERT: B 389 TYR cc_start: 0.9046 (m-80) cc_final: 0.8630 (m-80) REVERT: B 441 ARG cc_start: 0.9126 (mtm110) cc_final: 0.8753 (ttp80) REVERT: B 444 ASP cc_start: 0.8997 (t70) cc_final: 0.8596 (t70) REVERT: B 512 ASP cc_start: 0.9296 (m-30) cc_final: 0.8928 (m-30) REVERT: B 547 ASP cc_start: 0.8498 (m-30) cc_final: 0.8228 (m-30) REVERT: B 644 MET cc_start: 0.8709 (mpp) cc_final: 0.8438 (mpp) REVERT: B 700 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8777 (tm-30) REVERT: B 717 LEU cc_start: 0.9507 (mm) cc_final: 0.9116 (mm) REVERT: B 934 ARG cc_start: 0.8989 (mmm-85) cc_final: 0.8367 (tpp80) REVERT: B 941 LYS cc_start: 0.9379 (mmmt) cc_final: 0.8918 (mmmm) REVERT: B 983 GLU cc_start: 0.8859 (tt0) cc_final: 0.8614 (tt0) REVERT: B 1120 ASP cc_start: 0.8493 (t0) cc_final: 0.8220 (t0) REVERT: B 1144 GLN cc_start: 0.9132 (tp40) cc_final: 0.8881 (tp40) REVERT: D 243 LYS cc_start: 0.9135 (mmmt) cc_final: 0.8806 (mmpt) REVERT: D 319 ASP cc_start: 0.9138 (t70) cc_final: 0.8738 (t0) REVERT: D 364 GLU cc_start: 0.9031 (mt-10) cc_final: 0.8671 (mt-10) REVERT: D 398 ASP cc_start: 0.8427 (t70) cc_final: 0.8038 (t70) REVERT: D 464 ARG cc_start: 0.4917 (mmt180) cc_final: 0.3996 (mmt180) REVERT: D 609 ASP cc_start: 0.9017 (t70) cc_final: 0.8615 (t70) REVERT: D 707 GLU cc_start: 0.8073 (mt-10) cc_final: 0.7823 (mp0) REVERT: D 737 GLU cc_start: 0.8525 (mt-10) cc_final: 0.8291 (mt-10) REVERT: D 746 GLN cc_start: 0.8413 (tm-30) cc_final: 0.8006 (tm-30) REVERT: D 793 MET cc_start: 0.9483 (tpt) cc_final: 0.9041 (tpt) REVERT: D 909 TYR cc_start: 0.7161 (m-80) cc_final: 0.5972 (m-80) REVERT: D 1014 GLU cc_start: 0.5262 (mm-30) cc_final: 0.4860 (mm-30) REVERT: D 1068 ASP cc_start: 0.8607 (p0) cc_final: 0.8350 (p0) REVERT: D 1070 ASP cc_start: 0.8509 (p0) cc_final: 0.8163 (p0) REVERT: D 1093 MET cc_start: 0.8992 (mtm) cc_final: 0.8587 (mtp) REVERT: D 1117 MET cc_start: 0.9430 (mmm) cc_final: 0.9106 (mmm) REVERT: D 1203 GLU cc_start: 0.8855 (pm20) cc_final: 0.8430 (pm20) REVERT: e 64 ARG cc_start: 0.8556 (mtp180) cc_final: 0.8281 (mtp85) REVERT: e 93 ASN cc_start: 0.8413 (t0) cc_final: 0.7608 (t0) REVERT: e 95 HIS cc_start: 0.8587 (m90) cc_final: 0.8314 (m90) REVERT: e 100 ASP cc_start: 0.8844 (m-30) cc_final: 0.8535 (m-30) REVERT: e 138 ASN cc_start: 0.9256 (t0) cc_final: 0.8925 (t0) REVERT: E 446 GLU cc_start: 0.8304 (mm-30) cc_final: 0.7526 (mm-30) REVERT: E 513 GLU cc_start: 0.8988 (mt-10) cc_final: 0.8412 (mp0) REVERT: E 538 ASP cc_start: 0.8975 (m-30) cc_final: 0.8766 (m-30) REVERT: E 544 GLN cc_start: 0.9342 (tm-30) cc_final: 0.8963 (tm-30) REVERT: E 552 ASP cc_start: 0.8714 (t0) cc_final: 0.8388 (t70) REVERT: E 641 ASP cc_start: 0.9295 (t0) cc_final: 0.8987 (t0) REVERT: E 798 ASP cc_start: 0.8564 (m-30) cc_final: 0.8120 (m-30) REVERT: E 982 MET cc_start: 0.9188 (ppp) cc_final: 0.8630 (ttp) REVERT: E 1155 GLN cc_start: 0.9117 (mm110) cc_final: 0.8874 (mm110) REVERT: E 1173 THR cc_start: 0.9633 (p) cc_final: 0.9374 (t) REVERT: E 1272 MET cc_start: 0.7588 (mtp) cc_final: 0.6248 (mtp) REVERT: F 229 ASN cc_start: 0.9203 (m-40) cc_final: 0.8944 (m-40) REVERT: F 230 HIS cc_start: 0.7736 (OUTLIER) cc_final: 0.7251 (p-80) REVERT: F 353 MET cc_start: 0.9255 (OUTLIER) cc_final: 0.8844 (mpp) REVERT: F 364 GLU cc_start: 0.8943 (mt-10) cc_final: 0.8743 (mt-10) REVERT: F 464 ARG cc_start: 0.4220 (mmt180) cc_final: 0.3232 (mmt180) REVERT: F 478 GLU cc_start: 0.8958 (mt-10) cc_final: 0.8390 (mt-10) REVERT: F 502 ASN cc_start: 0.8166 (m-40) cc_final: 0.7675 (m110) REVERT: F 533 GLN cc_start: 0.9390 (tm-30) cc_final: 0.9151 (tm-30) REVERT: F 628 ASP cc_start: 0.9077 (m-30) cc_final: 0.8454 (m-30) REVERT: F 890 LYS cc_start: 0.9321 (ttpp) cc_final: 0.8897 (tttt) REVERT: F 985 GLU cc_start: 0.8605 (mm-30) cc_final: 0.8332 (mp0) REVERT: g 68 SER cc_start: 0.9391 (m) cc_final: 0.9073 (p) REVERT: g 95 HIS cc_start: 0.8408 (t70) cc_final: 0.7974 (t70) REVERT: g 99 LYS cc_start: 0.9082 (mmtm) cc_final: 0.8690 (mmtm) REVERT: g 119 GLN cc_start: 0.8444 (tt0) cc_final: 0.8088 (tt0) REVERT: G 272 VAL cc_start: 0.9797 (t) cc_final: 0.9514 (m) REVERT: G 332 ILE cc_start: 0.9516 (tp) cc_final: 0.9306 (tp) REVERT: G 334 LEU cc_start: 0.9474 (mt) cc_final: 0.9264 (mp) REVERT: G 341 THR cc_start: 0.9323 (p) cc_final: 0.9100 (p) REVERT: G 342 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7972 (mm-30) REVERT: G 347 ARG cc_start: 0.8746 (ptp-170) cc_final: 0.8466 (ptp-170) REVERT: G 353 MET cc_start: 0.9454 (mpp) cc_final: 0.8730 (mpp) REVERT: G 552 ASP cc_start: 0.9116 (t0) cc_final: 0.8637 (t70) REVERT: G 624 GLU cc_start: 0.7215 (tm-30) cc_final: 0.6836 (tm-30) REVERT: G 720 ARG cc_start: 0.8677 (mtp-110) cc_final: 0.8266 (ttm-80) REVERT: G 921 ASP cc_start: 0.8841 (m-30) cc_final: 0.8633 (m-30) REVERT: G 981 ASP cc_start: 0.8894 (m-30) cc_final: 0.8583 (m-30) REVERT: G 1014 GLU cc_start: 0.8265 (tm-30) cc_final: 0.8017 (tm-30) REVERT: G 1029 GLU cc_start: 0.9040 (tm-30) cc_final: 0.8763 (tm-30) REVERT: G 1034 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8783 (mm-30) REVERT: G 1101 MET cc_start: 0.9169 (mmm) cc_final: 0.8566 (mmm) REVERT: G 1249 GLU cc_start: 0.9110 (mp0) cc_final: 0.8864 (mp0) REVERT: G 1268 THR cc_start: 0.9437 (m) cc_final: 0.9229 (p) REVERT: H 263 CYS cc_start: 0.8424 (t) cc_final: 0.7970 (t) REVERT: H 343 THR cc_start: 0.9268 (m) cc_final: 0.8858 (p) REVERT: H 398 ASP cc_start: 0.8254 (t70) cc_final: 0.8037 (t0) REVERT: H 464 ARG cc_start: 0.4988 (mmt180) cc_final: 0.4470 (mmt180) REVERT: H 478 GLU cc_start: 0.8855 (mt-10) cc_final: 0.8389 (mt-10) REVERT: H 502 ASN cc_start: 0.8013 (m110) cc_final: 0.7629 (m110) REVERT: H 552 ASP cc_start: 0.8849 (t0) cc_final: 0.8361 (t0) REVERT: H 555 ILE cc_start: 0.9420 (mm) cc_final: 0.9206 (mm) REVERT: H 592 ARG cc_start: 0.8581 (mtt-85) cc_final: 0.8178 (mtt-85) REVERT: H 609 ASP cc_start: 0.8808 (t70) cc_final: 0.8483 (t70) REVERT: H 738 VAL cc_start: 0.9717 (t) cc_final: 0.9385 (p) REVERT: H 846 MET cc_start: 0.9134 (ppp) cc_final: 0.8746 (ppp) REVERT: H 1101 MET cc_start: 0.7966 (mtm) cc_final: 0.7372 (pmm) REVERT: H 1203 GLU cc_start: 0.8418 (pt0) cc_final: 0.8181 (pt0) REVERT: H 1206 ASP cc_start: 0.8677 (t0) cc_final: 0.8298 (t0) REVERT: i 53 TYR cc_start: 0.8139 (t80) cc_final: 0.7865 (t80) REVERT: i 99 LYS cc_start: 0.9147 (mttm) cc_final: 0.8932 (mttp) REVERT: i 101 GLU cc_start: 0.8845 (tt0) cc_final: 0.8600 (tt0) REVERT: i 119 GLN cc_start: 0.9344 (tt0) cc_final: 0.9106 (tt0) REVERT: i 132 GLU cc_start: 0.8838 (tt0) cc_final: 0.8576 (tt0) REVERT: i 147 GLN cc_start: 0.9102 (tm-30) cc_final: 0.8744 (tm-30) REVERT: i 148 LYS cc_start: 0.8924 (ttmt) cc_final: 0.8672 (ttpt) REVERT: I 218 ARG cc_start: 0.8514 (mtm-85) cc_final: 0.8182 (mtm-85) REVERT: I 319 ASP cc_start: 0.8196 (t70) cc_final: 0.7671 (t0) REVERT: I 353 MET cc_start: 0.9328 (mpp) cc_final: 0.8703 (mpp) REVERT: I 466 MET cc_start: 0.9057 (tmm) cc_final: 0.8718 (tmm) REVERT: I 485 GLU cc_start: 0.8825 (tt0) cc_final: 0.8466 (tt0) REVERT: I 777 ASP cc_start: 0.8471 (m-30) cc_final: 0.8061 (m-30) REVERT: I 946 ASP cc_start: 0.8750 (m-30) cc_final: 0.8458 (m-30) REVERT: I 948 TYR cc_start: 0.8530 (m-10) cc_final: 0.8256 (m-10) REVERT: J 222 GLU cc_start: 0.7841 (tp30) cc_final: 0.7458 (tp30) REVERT: J 319 ASP cc_start: 0.9242 (t0) cc_final: 0.9018 (t0) REVERT: J 464 ARG cc_start: 0.4571 (mmt180) cc_final: 0.3528 (mmt180) REVERT: J 478 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8358 (mt-10) REVERT: J 533 GLN cc_start: 0.8800 (tm-30) cc_final: 0.8583 (tm-30) REVERT: J 592 ARG cc_start: 0.9273 (mpt-90) cc_final: 0.9035 (mmt90) REVERT: J 609 ASP cc_start: 0.9200 (t0) cc_final: 0.8950 (t0) REVERT: J 660 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7919 (mt-10) REVERT: J 908 MET cc_start: 0.8904 (ttp) cc_final: 0.8579 (ttp) REVERT: J 989 SER cc_start: 0.9069 (t) cc_final: 0.8726 (t) REVERT: J 1014 GLU cc_start: 0.4829 (tp30) cc_final: 0.4312 (tp30) REVERT: J 1034 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8580 (mm-30) REVERT: J 1080 ASP cc_start: 0.8504 (p0) cc_final: 0.8205 (p0) REVERT: J 1147 MET cc_start: 0.8502 (ttp) cc_final: 0.7956 (ttm) REVERT: J 1155 GLN cc_start: 0.8264 (mp10) cc_final: 0.7730 (mp10) REVERT: k 99 LYS cc_start: 0.9092 (ttmm) cc_final: 0.8684 (mttm) REVERT: k 147 GLN cc_start: 0.8775 (tm-30) cc_final: 0.8532 (tm-30) REVERT: K 333 HIS cc_start: 0.9203 (p90) cc_final: 0.8977 (p90) REVERT: K 341 THR cc_start: 0.9450 (p) cc_final: 0.9050 (p) REVERT: K 342 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8593 (mm-30) REVERT: K 353 MET cc_start: 0.9097 (mpp) cc_final: 0.8621 (mpp) REVERT: K 485 GLU cc_start: 0.8710 (tt0) cc_final: 0.8422 (tt0) REVERT: K 1068 ASP cc_start: 0.8739 (p0) cc_final: 0.7388 (p0) REVERT: K 1105 GLU cc_start: 0.8619 (pp20) cc_final: 0.8416 (pp20) REVERT: K 1262 TYR cc_start: 0.9022 (m-10) cc_final: 0.8319 (m-10) REVERT: L 263 CYS cc_start: 0.8149 (t) cc_final: 0.7681 (t) REVERT: L 272 VAL cc_start: 0.9040 (t) cc_final: 0.8796 (m) REVERT: L 353 MET cc_start: 0.8582 (mpp) cc_final: 0.8317 (mpp) REVERT: L 398 ASP cc_start: 0.8735 (t0) cc_final: 0.8230 (t0) REVERT: L 401 LYS cc_start: 0.9258 (pttp) cc_final: 0.9021 (pttp) REVERT: L 426 CYS cc_start: 0.8127 (m) cc_final: 0.7901 (m) REVERT: L 464 ARG cc_start: 0.3734 (mmt180) cc_final: 0.3277 (mmt180) REVERT: L 533 GLN cc_start: 0.9105 (tm-30) cc_final: 0.8783 (tm-30) REVERT: L 609 ASP cc_start: 0.8910 (t70) cc_final: 0.8627 (t70) REVERT: L 628 ASP cc_start: 0.8939 (m-30) cc_final: 0.8545 (m-30) REVERT: L 720 ARG cc_start: 0.6347 (mtt90) cc_final: 0.5687 (mtt180) REVERT: L 946 ASP cc_start: 0.8496 (m-30) cc_final: 0.8224 (m-30) REVERT: L 978 ASP cc_start: 0.9173 (t0) cc_final: 0.8864 (t0) REVERT: m 78 GLU cc_start: 0.8138 (tt0) cc_final: 0.7907 (tp30) REVERT: M 401 LYS cc_start: 0.8569 (OUTLIER) cc_final: 0.8357 (pttm) REVERT: M 478 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8794 (mt-10) REVERT: M 557 SER cc_start: 0.9537 (t) cc_final: 0.9318 (p) REVERT: M 582 ARG cc_start: 0.8860 (mtp180) cc_final: 0.8468 (mtp85) REVERT: M 624 GLU cc_start: 0.8607 (tt0) cc_final: 0.8400 (tt0) REVERT: M 1093 MET cc_start: 0.9053 (mtm) cc_final: 0.8530 (mmt) REVERT: M 1169 GLU cc_start: 0.8422 (mp0) cc_final: 0.7961 (mp0) REVERT: M 1263 GLU cc_start: 0.6921 (tp30) cc_final: 0.6697 (tp30) outliers start: 236 outliers final: 194 residues processed: 2777 average time/residue: 0.9570 time to fit residues: 4620.8406 Evaluate side-chains 2735 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 2538 time to evaluate : 8.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 22 GLU Chi-restraints excluded: chain A residue 76 LEU Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 138 THR Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 340 ILE Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 447 GLU Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain B residue 62 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain B residue 1102 THR Chi-restraints excluded: chain D residue 242 LYS Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 480 GLU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 554 THR Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 855 ASP Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1047 ILE Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain e residue 133 LEU Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 321 SER Chi-restraints excluded: chain E residue 340 ASN Chi-restraints excluded: chain E residue 450 VAL Chi-restraints excluded: chain E residue 519 ILE Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 737 GLU Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 969 VAL Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1250 VAL Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 353 MET Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 479 ILE Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 946 ASP Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 595 LEU Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 908 MET Chi-restraints excluded: chain G residue 930 THR Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1250 VAL Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 989 SER Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 546 ILE Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 822 ILE Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 1030 VAL Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1175 ILE Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 441 ASN Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 530 THR Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain k residue 92 VAL Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 541 VAL Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 595 LEU Chi-restraints excluded: chain K residue 638 LEU Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 1024 VAL Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1059 LEU Chi-restraints excluded: chain K residue 1064 ASP Chi-restraints excluded: chain K residue 1100 LEU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 281 LEU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 577 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain m residue 87 THR Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 152 THR Chi-restraints excluded: chain m residue 154 ILE Chi-restraints excluded: chain m residue 158 THR Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 285 PHE Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 845 THR Chi-restraints excluded: chain M residue 858 THR Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 1020 ILE Chi-restraints excluded: chain M residue 1045 ILE Chi-restraints excluded: chain M residue 1123 ASN Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1239 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 686 optimal weight: 7.9990 chunk 383 optimal weight: 20.0000 chunk 1028 optimal weight: 0.0370 chunk 841 optimal weight: 10.0000 chunk 340 optimal weight: 8.9990 chunk 1238 optimal weight: 9.9990 chunk 1337 optimal weight: 50.0000 chunk 1102 optimal weight: 20.0000 chunk 1227 optimal weight: 6.9990 chunk 422 optimal weight: 6.9990 chunk 993 optimal weight: 30.0000 overall best weight: 6.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** A 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 666 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 22 GLN ** B 106 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 537 GLN B 542 HIS B 550 ASN ** B 969 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1044 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 86 ASN ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 441 ASN E 550 GLN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1188 HIS ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 246 GLN ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 558 ASN ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 550 GLN ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 763 ASN ** k 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K1188 HIS ** L 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 382 HIS ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 146 ASN ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 667 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6781 moved from start: 0.1442 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 115371 Z= 0.263 Angle : 0.517 10.257 158994 Z= 0.257 Chirality : 0.040 0.150 18351 Planarity : 0.003 0.078 19421 Dihedral : 7.755 80.566 18898 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 23.20 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.94 % Favored : 96.02 % Rotamer: Outliers : 2.98 % Allowed : 10.21 % Favored : 86.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 0.76 (0.08), residues: 13308 helix: 1.98 (0.08), residues: 4929 sheet: -0.99 (0.13), residues: 1458 loop : -0.19 (0.08), residues: 6921 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP M1160 HIS 0.007 0.001 HIS J 360 PHE 0.015 0.001 PHE J 223 TYR 0.026 0.001 TYR E 948 ARG 0.006 0.000 ARG H 428 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2940 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 2590 time to evaluate : 9.066 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: A 45 ASP cc_start: 0.9251 (m-30) cc_final: 0.8989 (m-30) REVERT: A 61 ASP cc_start: 0.9248 (m-30) cc_final: 0.8871 (m-30) REVERT: A 114 LYS cc_start: 0.8760 (mmmt) cc_final: 0.8350 (mmmt) REVERT: A 116 ASP cc_start: 0.8325 (m-30) cc_final: 0.8108 (m-30) REVERT: A 256 ASP cc_start: 0.8729 (m-30) cc_final: 0.8195 (m-30) REVERT: A 262 ARG cc_start: 0.7761 (tpm170) cc_final: 0.7428 (tpm170) REVERT: A 329 GLU cc_start: 0.8256 (mm-30) cc_final: 0.8027 (mm-30) REVERT: A 330 MET cc_start: 0.9466 (tmm) cc_final: 0.9218 (tmm) REVERT: A 462 GLU cc_start: 0.9289 (mm-30) cc_final: 0.8982 (mm-30) REVERT: A 494 GLN cc_start: 0.9148 (mp10) cc_final: 0.8741 (mp10) REVERT: A 516 ASP cc_start: 0.9155 (m-30) cc_final: 0.8876 (m-30) REVERT: A 533 GLU cc_start: 0.8834 (mt-10) cc_final: 0.8522 (mt-10) REVERT: A 566 GLU cc_start: 0.8998 (mp0) cc_final: 0.8775 (mp0) REVERT: A 578 MET cc_start: 0.9309 (ttm) cc_final: 0.8709 (ttm) REVERT: A 617 GLU cc_start: 0.8082 (tp30) cc_final: 0.7718 (tp30) REVERT: B 41 ASP cc_start: 0.9324 (t70) cc_final: 0.8937 (t70) REVERT: B 124 LYS cc_start: 0.8474 (pttm) cc_final: 0.8193 (pttt) REVERT: B 162 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.8394 (tp30) REVERT: B 192 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8555 (mm-30) REVERT: B 201 LEU cc_start: 0.9255 (mt) cc_final: 0.8892 (tt) REVERT: B 208 LEU cc_start: 0.9421 (mt) cc_final: 0.9180 (mt) REVERT: B 441 ARG cc_start: 0.9082 (mtm110) cc_final: 0.8778 (tmm-80) REVERT: B 444 ASP cc_start: 0.8945 (t70) cc_final: 0.8721 (t70) REVERT: B 524 ARG cc_start: 0.8982 (ptt-90) cc_final: 0.8701 (ptt90) REVERT: B 547 ASP cc_start: 0.8480 (m-30) cc_final: 0.8209 (m-30) REVERT: B 636 ARG cc_start: 0.8869 (ttp-110) cc_final: 0.8623 (ttp-110) REVERT: B 644 MET cc_start: 0.8657 (mpp) cc_final: 0.8360 (mpp) REVERT: B 700 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8809 (tm-30) REVERT: B 717 LEU cc_start: 0.9483 (mm) cc_final: 0.9072 (mm) REVERT: B 811 GLU cc_start: 0.7734 (pp20) cc_final: 0.7526 (pp20) REVERT: B 846 CYS cc_start: 0.9369 (m) cc_final: 0.9108 (m) REVERT: B 934 ARG cc_start: 0.8968 (mmm-85) cc_final: 0.8330 (tpp80) REVERT: B 941 LYS cc_start: 0.9395 (mmmt) cc_final: 0.8904 (mmmm) REVERT: B 983 GLU cc_start: 0.8870 (tt0) cc_final: 0.8598 (tt0) REVERT: B 1120 ASP cc_start: 0.8534 (t0) cc_final: 0.8268 (t0) REVERT: D 319 ASP cc_start: 0.9136 (t70) cc_final: 0.8720 (t0) REVERT: D 338 LEU cc_start: 0.9481 (tp) cc_final: 0.8851 (tt) REVERT: D 364 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8668 (mt-10) REVERT: D 398 ASP cc_start: 0.8407 (t70) cc_final: 0.7949 (t70) REVERT: D 446 GLU cc_start: 0.8757 (tp30) cc_final: 0.8249 (tp30) REVERT: D 464 ARG cc_start: 0.4558 (mmt180) cc_final: 0.3659 (mmt-90) REVERT: D 502 ASN cc_start: 0.8507 (m-40) cc_final: 0.8096 (m110) REVERT: D 533 GLN cc_start: 0.8942 (tm-30) cc_final: 0.8121 (tm-30) REVERT: D 537 GLN cc_start: 0.9200 (mm-40) cc_final: 0.8658 (mm-40) REVERT: D 609 ASP cc_start: 0.9010 (t70) cc_final: 0.8608 (t70) REVERT: D 737 GLU cc_start: 0.8521 (mt-10) cc_final: 0.8303 (mt-10) REVERT: D 746 GLN cc_start: 0.8391 (tm-30) cc_final: 0.8018 (tm-30) REVERT: D 793 MET cc_start: 0.9440 (tpt) cc_final: 0.9001 (tpt) REVERT: D 909 TYR cc_start: 0.7537 (m-80) cc_final: 0.6218 (m-80) REVERT: D 921 ASP cc_start: 0.8648 (m-30) cc_final: 0.8420 (m-30) REVERT: D 1014 GLU cc_start: 0.5245 (mm-30) cc_final: 0.4909 (mm-30) REVERT: D 1068 ASP cc_start: 0.8538 (p0) cc_final: 0.8287 (p0) REVERT: D 1070 ASP cc_start: 0.8466 (p0) cc_final: 0.8084 (p0) REVERT: D 1093 MET cc_start: 0.8980 (mtm) cc_final: 0.8574 (mtp) REVERT: D 1230 GLU cc_start: 0.9187 (pm20) cc_final: 0.8986 (pm20) REVERT: e 64 ARG cc_start: 0.8545 (mtp180) cc_final: 0.8274 (mtp85) REVERT: e 93 ASN cc_start: 0.8407 (t0) cc_final: 0.7615 (t0) REVERT: e 95 HIS cc_start: 0.8596 (m90) cc_final: 0.8237 (m90) REVERT: e 100 ASP cc_start: 0.8870 (m-30) cc_final: 0.8577 (m-30) REVERT: e 117 LYS cc_start: 0.7731 (ttmm) cc_final: 0.7493 (ttmm) REVERT: e 138 ASN cc_start: 0.9263 (t0) cc_final: 0.8923 (t0) REVERT: E 576 SER cc_start: 0.9500 (t) cc_final: 0.9276 (p) REVERT: E 641 ASP cc_start: 0.9285 (t0) cc_final: 0.8969 (t0) REVERT: E 798 ASP cc_start: 0.8585 (m-30) cc_final: 0.8171 (m-30) REVERT: E 982 MET cc_start: 0.9172 (ppp) cc_final: 0.8445 (ttp) REVERT: E 1155 GLN cc_start: 0.9114 (mm110) cc_final: 0.8890 (mm110) REVERT: E 1168 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8654 (mm-30) REVERT: E 1173 THR cc_start: 0.9602 (p) cc_final: 0.9349 (t) REVERT: E 1272 MET cc_start: 0.7637 (mtp) cc_final: 0.7007 (mtp) REVERT: F 229 ASN cc_start: 0.9140 (m-40) cc_final: 0.8922 (m110) REVERT: F 353 MET cc_start: 0.9294 (mmt) cc_final: 0.8806 (mpp) REVERT: F 364 GLU cc_start: 0.8962 (mt-10) cc_final: 0.8748 (mt-10) REVERT: F 434 PHE cc_start: 0.8993 (t80) cc_final: 0.8739 (t80) REVERT: F 464 ARG cc_start: 0.4132 (mmt180) cc_final: 0.3299 (mmt180) REVERT: F 478 GLU cc_start: 0.8964 (mt-10) cc_final: 0.8350 (mt-10) REVERT: F 502 ASN cc_start: 0.8068 (m-40) cc_final: 0.7571 (m-40) REVERT: F 533 GLN cc_start: 0.9359 (tm-30) cc_final: 0.9103 (tm-30) REVERT: F 628 ASP cc_start: 0.9089 (m-30) cc_final: 0.8511 (m-30) REVERT: F 846 MET cc_start: 0.8646 (tmm) cc_final: 0.8262 (tmm) REVERT: F 890 LYS cc_start: 0.9272 (ttpp) cc_final: 0.8905 (tttt) REVERT: F 922 MET cc_start: 0.9419 (tmm) cc_final: 0.9033 (tmm) REVERT: F 985 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8329 (mp0) REVERT: F 1014 GLU cc_start: 0.5474 (mm-30) cc_final: 0.5084 (mm-30) REVERT: F 1203 GLU cc_start: 0.8261 (pt0) cc_final: 0.8053 (pm20) REVERT: F 1263 GLU cc_start: 0.8593 (mt-10) cc_final: 0.8081 (mt-10) REVERT: g 68 SER cc_start: 0.9399 (m) cc_final: 0.9106 (p) REVERT: g 97 GLU cc_start: 0.9361 (tp30) cc_final: 0.9081 (tp30) REVERT: g 99 LYS cc_start: 0.9100 (mmtm) cc_final: 0.8704 (mmtm) REVERT: G 334 LEU cc_start: 0.9489 (mt) cc_final: 0.9145 (mp) REVERT: G 347 ARG cc_start: 0.8755 (ptp-170) cc_final: 0.8508 (ptp-170) REVERT: G 552 ASP cc_start: 0.9052 (t0) cc_final: 0.8592 (t70) REVERT: G 624 GLU cc_start: 0.7260 (tm-30) cc_final: 0.6857 (tm-30) REVERT: G 720 ARG cc_start: 0.8676 (mtp-110) cc_final: 0.8263 (ttm-80) REVERT: G 981 ASP cc_start: 0.8895 (m-30) cc_final: 0.8605 (m-30) REVERT: G 1014 GLU cc_start: 0.8282 (tm-30) cc_final: 0.8028 (tm-30) REVERT: G 1029 GLU cc_start: 0.9074 (tm-30) cc_final: 0.8834 (tm-30) REVERT: G 1034 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8789 (mm-30) REVERT: G 1101 MET cc_start: 0.9166 (mmm) cc_final: 0.8567 (mmm) REVERT: G 1249 GLU cc_start: 0.9107 (mp0) cc_final: 0.8805 (mp0) REVERT: H 343 THR cc_start: 0.9313 (m) cc_final: 0.8915 (p) REVERT: H 353 MET cc_start: 0.9204 (mpp) cc_final: 0.8717 (mpp) REVERT: H 398 ASP cc_start: 0.8330 (t70) cc_final: 0.8111 (t0) REVERT: H 464 ARG cc_start: 0.4788 (mmt180) cc_final: 0.4163 (mmt180) REVERT: H 478 GLU cc_start: 0.8857 (mt-10) cc_final: 0.8521 (mt-10) REVERT: H 502 ASN cc_start: 0.8039 (m110) cc_final: 0.7650 (m110) REVERT: H 552 ASP cc_start: 0.8797 (t0) cc_final: 0.8284 (t0) REVERT: H 555 ILE cc_start: 0.9429 (mm) cc_final: 0.9205 (mm) REVERT: H 609 ASP cc_start: 0.8792 (t70) cc_final: 0.8465 (t70) REVERT: H 922 MET cc_start: 0.9442 (tmm) cc_final: 0.9170 (tmm) REVERT: H 985 GLU cc_start: 0.8269 (mp0) cc_final: 0.7940 (mp0) REVERT: H 1101 MET cc_start: 0.8087 (mtm) cc_final: 0.7431 (pmm) REVERT: H 1203 GLU cc_start: 0.8412 (pt0) cc_final: 0.8166 (pt0) REVERT: H 1206 ASP cc_start: 0.8691 (t0) cc_final: 0.8310 (t0) REVERT: i 53 TYR cc_start: 0.8142 (t80) cc_final: 0.7845 (t80) REVERT: i 101 GLU cc_start: 0.8840 (tt0) cc_final: 0.8603 (tt0) REVERT: i 132 GLU cc_start: 0.8912 (tt0) cc_final: 0.8587 (tt0) REVERT: i 146 ASN cc_start: 0.8603 (m110) cc_final: 0.8235 (m110) REVERT: i 147 GLN cc_start: 0.9082 (tm-30) cc_final: 0.8688 (tm-30) REVERT: I 218 ARG cc_start: 0.8651 (mtm-85) cc_final: 0.8306 (mtm-85) REVERT: I 319 ASP cc_start: 0.8040 (t70) cc_final: 0.7638 (t0) REVERT: I 353 MET cc_start: 0.9367 (mpp) cc_final: 0.8643 (mpp) REVERT: I 466 MET cc_start: 0.9109 (tmm) cc_final: 0.8759 (tmm) REVERT: I 485 GLU cc_start: 0.8834 (tt0) cc_final: 0.8472 (tt0) REVERT: I 922 MET cc_start: 0.9598 (tmm) cc_final: 0.9359 (tmm) REVERT: I 946 ASP cc_start: 0.8745 (m-30) cc_final: 0.8445 (m-30) REVERT: I 948 TYR cc_start: 0.8541 (m-10) cc_final: 0.8237 (m-10) REVERT: J 222 GLU cc_start: 0.7784 (tp30) cc_final: 0.7316 (tp30) REVERT: J 319 ASP cc_start: 0.9260 (t0) cc_final: 0.9021 (t0) REVERT: J 464 ARG cc_start: 0.4602 (mmt180) cc_final: 0.3816 (mmt180) REVERT: J 478 GLU cc_start: 0.8732 (mt-10) cc_final: 0.8370 (mt-10) REVERT: J 533 GLN cc_start: 0.8789 (tm-30) cc_final: 0.8579 (tm-30) REVERT: J 581 LEU cc_start: 0.9391 (OUTLIER) cc_final: 0.9118 (mm) REVERT: J 592 ARG cc_start: 0.9267 (mpt-90) cc_final: 0.8895 (mmt90) REVERT: J 609 ASP cc_start: 0.9222 (t0) cc_final: 0.8989 (t0) REVERT: J 660 GLU cc_start: 0.8198 (mt-10) cc_final: 0.7890 (mt-10) REVERT: J 689 MET cc_start: 0.8921 (mtm) cc_final: 0.8692 (mtp) REVERT: J 908 MET cc_start: 0.8852 (ttp) cc_final: 0.8338 (ttp) REVERT: J 909 TYR cc_start: 0.8015 (m-80) cc_final: 0.6235 (m-80) REVERT: J 922 MET cc_start: 0.9493 (tmm) cc_final: 0.8879 (tmm) REVERT: J 1014 GLU cc_start: 0.4947 (tp30) cc_final: 0.3892 (tp30) REVERT: J 1034 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8521 (mm-30) REVERT: J 1080 ASP cc_start: 0.8472 (p0) cc_final: 0.8182 (p0) REVERT: J 1155 GLN cc_start: 0.8192 (mp10) cc_final: 0.7672 (mp10) REVERT: k 99 LYS cc_start: 0.9119 (ttmm) cc_final: 0.8682 (mttm) REVERT: k 147 GLN cc_start: 0.8775 (tm-30) cc_final: 0.8525 (tm-30) REVERT: K 319 ASP cc_start: 0.8680 (t0) cc_final: 0.8152 (t0) REVERT: K 333 HIS cc_start: 0.9183 (p90) cc_final: 0.8971 (p90) REVERT: K 341 THR cc_start: 0.9464 (p) cc_final: 0.9066 (p) REVERT: K 353 MET cc_start: 0.9050 (mpp) cc_final: 0.8422 (mpp) REVERT: K 354 PHE cc_start: 0.9328 (m-80) cc_final: 0.8885 (m-80) REVERT: K 485 GLU cc_start: 0.8624 (tt0) cc_final: 0.8386 (tt0) REVERT: K 1093 MET cc_start: 0.8982 (mmt) cc_final: 0.8396 (mmm) REVERT: K 1203 GLU cc_start: 0.8235 (pt0) cc_final: 0.7952 (pm20) REVERT: K 1262 TYR cc_start: 0.9095 (m-10) cc_final: 0.8350 (m-10) REVERT: K 1272 MET cc_start: 0.7602 (mtp) cc_final: 0.6673 (mtp) REVERT: L 263 CYS cc_start: 0.7993 (t) cc_final: 0.7520 (t) REVERT: L 272 VAL cc_start: 0.9087 (t) cc_final: 0.8859 (m) REVERT: L 401 LYS cc_start: 0.9324 (pttp) cc_final: 0.9051 (pttm) REVERT: L 464 ARG cc_start: 0.3971 (mmt180) cc_final: 0.3620 (mmt180) REVERT: L 533 GLN cc_start: 0.9020 (tm-30) cc_final: 0.8785 (tm-30) REVERT: L 609 ASP cc_start: 0.8883 (t70) cc_final: 0.8575 (t70) REVERT: L 720 ARG cc_start: 0.6407 (mtt90) cc_final: 0.5712 (mtt180) REVERT: L 946 ASP cc_start: 0.8623 (m-30) cc_final: 0.8335 (m-30) REVERT: L 985 GLU cc_start: 0.7992 (mp0) cc_final: 0.7641 (mp0) REVERT: L 1014 GLU cc_start: 0.5520 (mm-30) cc_final: 0.5245 (mm-30) REVERT: L 1197 GLN cc_start: 0.8700 (mt0) cc_final: 0.8384 (mm110) REVERT: M 319 ASP cc_start: 0.8645 (t70) cc_final: 0.8409 (t70) REVERT: M 401 LYS cc_start: 0.8585 (OUTLIER) cc_final: 0.8241 (pttm) REVERT: M 478 GLU cc_start: 0.9172 (mt-10) cc_final: 0.8794 (mt-10) REVERT: M 624 GLU cc_start: 0.8560 (tt0) cc_final: 0.8356 (tt0) REVERT: M 686 ARG cc_start: 0.8431 (ttp-110) cc_final: 0.8100 (ttp-110) REVERT: M 1093 MET cc_start: 0.9010 (mtm) cc_final: 0.8412 (mmt) REVERT: M 1169 GLU cc_start: 0.8551 (mp0) cc_final: 0.8089 (mp0) REVERT: M 1263 GLU cc_start: 0.6848 (tp30) cc_final: 0.6637 (tp30) outliers start: 350 outliers final: 289 residues processed: 2717 average time/residue: 0.9929 time to fit residues: 4702.5254 Evaluate side-chains 2801 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 2509 time to evaluate : 8.842 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 138 THR Chi-restraints excluded: chain A residue 167 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 62 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 748 VAL Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 480 GLU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 554 THR Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 912 THR Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 339 LEU Chi-restraints excluded: chain E residue 344 LEU Chi-restraints excluded: chain E residue 361 MET Chi-restraints excluded: chain E residue 364 GLU Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 519 ILE Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 737 GLU Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 969 VAL Chi-restraints excluded: chain E residue 1030 VAL Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1250 VAL Chi-restraints excluded: chain E residue 1252 ASP Chi-restraints excluded: chain F residue 222 GLU Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 472 MET Chi-restraints excluded: chain F residue 479 ILE Chi-restraints excluded: chain F residue 585 ASN Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1141 MET Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain F residue 1271 VAL Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain g residue 140 ASP Chi-restraints excluded: chain g residue 154 ILE Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 697 ILE Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1030 VAL Chi-restraints excluded: chain G residue 1064 ASP Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1250 VAL Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 251 ASP Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 743 ILE Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 989 SER Chi-restraints excluded: chain H residue 1027 THR Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 48 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 405 ILE Chi-restraints excluded: chain I residue 469 LEU Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 546 ILE Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 803 ILE Chi-restraints excluded: chain I residue 809 MET Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 997 LEU Chi-restraints excluded: chain I residue 1030 VAL Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1175 ILE Chi-restraints excluded: chain I residue 1236 THR Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain I residue 1268 THR Chi-restraints excluded: chain J residue 249 HIS Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 441 ASN Chi-restraints excluded: chain J residue 449 ASP Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 530 THR Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 595 LEU Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 888 SER Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 912 THR Chi-restraints excluded: chain J residue 930 THR Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 59 ILE Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 541 VAL Chi-restraints excluded: chain K residue 543 LEU Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 595 LEU Chi-restraints excluded: chain K residue 638 LEU Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1024 VAL Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1059 LEU Chi-restraints excluded: chain K residue 1097 GLU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 577 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 888 SER Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain m residue 87 THR Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 152 THR Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 285 PHE Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 539 ILE Chi-restraints excluded: chain M residue 593 VAL Chi-restraints excluded: chain M residue 660 GLU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 768 VAL Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 845 THR Chi-restraints excluded: chain M residue 858 THR Chi-restraints excluded: chain M residue 1045 ILE Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1114 LEU Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 1223 optimal weight: 50.0000 chunk 930 optimal weight: 0.0870 chunk 642 optimal weight: 5.9990 chunk 137 optimal weight: 5.9990 chunk 590 optimal weight: 5.9990 chunk 831 optimal weight: 20.0000 chunk 1242 optimal weight: 0.7980 chunk 1315 optimal weight: 7.9990 chunk 649 optimal weight: 7.9990 chunk 1177 optimal weight: 9.9990 chunk 354 optimal weight: 10.0000 overall best weight: 3.7764 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** A 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 143 GLN ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS B1044 HIS ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1246 HIS ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 86 ASN ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN E 441 ASN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 415 ASN F 558 ASN ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 759 ASN F1124 GLN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 550 GLN G 558 ASN ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 937 GLN G1123 ASN G1246 GLN H 429 ASN ** i 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 119 GLN ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 759 ASN J 763 ASN ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 146 ASN ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6760 moved from start: 0.1667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 115371 Z= 0.171 Angle : 0.460 8.656 158994 Z= 0.228 Chirality : 0.039 0.137 18351 Planarity : 0.003 0.078 19421 Dihedral : 7.673 81.764 18891 Min Nonbonded Distance : 1.928 Molprobity Statistics. All-atom Clashscore : 23.62 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.41 % Favored : 96.57 % Rotamer: Outliers : 2.66 % Allowed : 11.86 % Favored : 85.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 0.99 (0.08), residues: 13308 helix: 2.23 (0.08), residues: 4926 sheet: -0.89 (0.13), residues: 1468 loop : -0.09 (0.08), residues: 6914 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP M1160 HIS 0.005 0.001 HIS i 95 PHE 0.013 0.001 PHE B 702 TYR 0.013 0.001 TYR E 948 ARG 0.015 0.000 ARG B 122 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3013 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 2700 time to evaluate : 8.967 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: A 45 ASP cc_start: 0.9232 (m-30) cc_final: 0.8959 (m-30) REVERT: A 61 ASP cc_start: 0.9252 (m-30) cc_final: 0.8870 (m-30) REVERT: A 114 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8092 (mmmt) REVERT: A 116 ASP cc_start: 0.8305 (m-30) cc_final: 0.8103 (m-30) REVERT: A 256 ASP cc_start: 0.8769 (m-30) cc_final: 0.8204 (m-30) REVERT: A 262 ARG cc_start: 0.7776 (tpm170) cc_final: 0.7440 (tpm170) REVERT: A 329 GLU cc_start: 0.8178 (mm-30) cc_final: 0.7968 (mm-30) REVERT: A 330 MET cc_start: 0.9481 (tmm) cc_final: 0.9135 (tmm) REVERT: A 450 GLU cc_start: 0.8338 (pm20) cc_final: 0.8104 (pm20) REVERT: A 462 GLU cc_start: 0.9296 (mm-30) cc_final: 0.8986 (mm-30) REVERT: A 494 GLN cc_start: 0.9137 (mp10) cc_final: 0.8704 (mp10) REVERT: A 516 ASP cc_start: 0.9142 (m-30) cc_final: 0.8873 (m-30) REVERT: A 533 GLU cc_start: 0.8818 (mt-10) cc_final: 0.8505 (mt-10) REVERT: A 559 ARG cc_start: 0.7373 (tmt170) cc_final: 0.6990 (tmt170) REVERT: A 566 GLU cc_start: 0.8940 (mp0) cc_final: 0.8730 (mp0) REVERT: A 578 MET cc_start: 0.9236 (ttm) cc_final: 0.8644 (ttm) REVERT: A 617 GLU cc_start: 0.8152 (tp30) cc_final: 0.7822 (tp30) REVERT: B 41 ASP cc_start: 0.9236 (t70) cc_final: 0.8904 (t70) REVERT: B 122 ARG cc_start: 0.9050 (mtm-85) cc_final: 0.8534 (mtm-85) REVERT: B 162 GLU cc_start: 0.8713 (OUTLIER) cc_final: 0.8423 (tp30) REVERT: B 192 GLU cc_start: 0.8846 (mm-30) cc_final: 0.8545 (mm-30) REVERT: B 201 LEU cc_start: 0.9174 (mt) cc_final: 0.8827 (tt) REVERT: B 208 LEU cc_start: 0.9429 (mt) cc_final: 0.9200 (mt) REVERT: B 441 ARG cc_start: 0.9057 (mtm110) cc_final: 0.8777 (tmm-80) REVERT: B 444 ASP cc_start: 0.8908 (t70) cc_final: 0.8661 (t70) REVERT: B 547 ASP cc_start: 0.8418 (m-30) cc_final: 0.8157 (m-30) REVERT: B 636 ARG cc_start: 0.8850 (ttp-110) cc_final: 0.8579 (ttp-110) REVERT: B 644 MET cc_start: 0.8663 (mpp) cc_final: 0.8361 (mpp) REVERT: B 700 GLU cc_start: 0.9194 (tm-30) cc_final: 0.8797 (tm-30) REVERT: B 717 LEU cc_start: 0.9455 (mm) cc_final: 0.9037 (mm) REVERT: B 934 ARG cc_start: 0.8971 (mmm-85) cc_final: 0.8313 (tpp80) REVERT: B 941 LYS cc_start: 0.9408 (mmmt) cc_final: 0.8909 (mmmm) REVERT: B 983 GLU cc_start: 0.8834 (tt0) cc_final: 0.8577 (tt0) REVERT: B 1120 ASP cc_start: 0.8467 (t0) cc_final: 0.8260 (t70) REVERT: D 319 ASP cc_start: 0.9094 (t70) cc_final: 0.8637 (t0) REVERT: D 353 MET cc_start: 0.9339 (mpp) cc_final: 0.8660 (mpp) REVERT: D 398 ASP cc_start: 0.8334 (t70) cc_final: 0.7853 (t70) REVERT: D 446 GLU cc_start: 0.8765 (tp30) cc_final: 0.8154 (tp30) REVERT: D 464 ARG cc_start: 0.4421 (mmt180) cc_final: 0.3731 (mmt180) REVERT: D 502 ASN cc_start: 0.8446 (m-40) cc_final: 0.8027 (m110) REVERT: D 533 GLN cc_start: 0.8853 (tm-30) cc_final: 0.8296 (tm-30) REVERT: D 537 GLN cc_start: 0.9142 (mm-40) cc_final: 0.8729 (mm-40) REVERT: D 609 ASP cc_start: 0.8975 (t70) cc_final: 0.8567 (t70) REVERT: D 737 GLU cc_start: 0.8482 (mt-10) cc_final: 0.8227 (mt-10) REVERT: D 746 GLN cc_start: 0.8376 (tm-30) cc_final: 0.8064 (tm-30) REVERT: D 793 MET cc_start: 0.9433 (tpt) cc_final: 0.9008 (tpt) REVERT: D 909 TYR cc_start: 0.7346 (m-80) cc_final: 0.5796 (m-80) REVERT: D 921 ASP cc_start: 0.8707 (m-30) cc_final: 0.8437 (m-30) REVERT: D 1014 GLU cc_start: 0.5035 (mm-30) cc_final: 0.4650 (mm-30) REVERT: D 1068 ASP cc_start: 0.8481 (p0) cc_final: 0.8240 (p0) REVERT: D 1070 ASP cc_start: 0.8409 (p0) cc_final: 0.8006 (p0) REVERT: D 1093 MET cc_start: 0.8949 (mtm) cc_final: 0.8550 (mtp) REVERT: D 1120 ARG cc_start: 0.8670 (ttp80) cc_final: 0.8446 (ttp80) REVERT: e 64 ARG cc_start: 0.8544 (mtp180) cc_final: 0.8213 (mtp85) REVERT: e 93 ASN cc_start: 0.8363 (t0) cc_final: 0.7569 (t0) REVERT: e 95 HIS cc_start: 0.8578 (m90) cc_final: 0.8265 (m90) REVERT: e 100 ASP cc_start: 0.8870 (m-30) cc_final: 0.8577 (m-30) REVERT: e 117 LYS cc_start: 0.7851 (ttmm) cc_final: 0.7586 (ttmm) REVERT: e 138 ASN cc_start: 0.9232 (t0) cc_final: 0.8911 (t0) REVERT: E 446 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7305 (mm-30) REVERT: E 478 GLU cc_start: 0.9126 (mt-10) cc_final: 0.8623 (mt-10) REVERT: E 544 GLN cc_start: 0.9334 (tm-30) cc_final: 0.9000 (tm-30) REVERT: E 576 SER cc_start: 0.9505 (t) cc_final: 0.9279 (p) REVERT: E 641 ASP cc_start: 0.9277 (t0) cc_final: 0.8971 (t0) REVERT: E 798 ASP cc_start: 0.8545 (m-30) cc_final: 0.8147 (m-30) REVERT: E 1088 ASN cc_start: 0.9350 (m-40) cc_final: 0.9079 (m-40) REVERT: E 1155 GLN cc_start: 0.9093 (mm110) cc_final: 0.8886 (mm110) REVERT: E 1168 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8602 (mm-30) REVERT: E 1173 THR cc_start: 0.9583 (p) cc_final: 0.9381 (t) REVERT: E 1272 MET cc_start: 0.7799 (mtp) cc_final: 0.7328 (mtp) REVERT: F 229 ASN cc_start: 0.9127 (m-40) cc_final: 0.8889 (m110) REVERT: F 364 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8707 (mt-10) REVERT: F 415 ASN cc_start: 0.9142 (t0) cc_final: 0.8550 (t0) REVERT: F 434 PHE cc_start: 0.8935 (t80) cc_final: 0.8711 (t80) REVERT: F 464 ARG cc_start: 0.4406 (mmt180) cc_final: 0.3583 (mmt180) REVERT: F 478 GLU cc_start: 0.8923 (mt-10) cc_final: 0.8254 (mt-10) REVERT: F 502 ASN cc_start: 0.8067 (m-40) cc_final: 0.7537 (m-40) REVERT: F 533 GLN cc_start: 0.9335 (tm-30) cc_final: 0.9061 (tm-30) REVERT: F 628 ASP cc_start: 0.9060 (m-30) cc_final: 0.8511 (m-30) REVERT: F 846 MET cc_start: 0.8724 (tmm) cc_final: 0.8309 (tmm) REVERT: F 890 LYS cc_start: 0.9235 (ttpp) cc_final: 0.8879 (tttt) REVERT: F 922 MET cc_start: 0.9412 (tmm) cc_final: 0.9055 (tmm) REVERT: F 985 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8349 (mp0) REVERT: F 1014 GLU cc_start: 0.5525 (mm-30) cc_final: 0.4920 (mm-30) REVERT: F 1203 GLU cc_start: 0.8303 (pt0) cc_final: 0.8060 (pm20) REVERT: F 1230 GLU cc_start: 0.9040 (pm20) cc_final: 0.8789 (pm20) REVERT: F 1263 GLU cc_start: 0.8523 (mt-10) cc_final: 0.8052 (mt-10) REVERT: g 68 SER cc_start: 0.9370 (m) cc_final: 0.9096 (p) REVERT: g 97 GLU cc_start: 0.9357 (tp30) cc_final: 0.9130 (tp30) REVERT: g 99 LYS cc_start: 0.9054 (mmtm) cc_final: 0.8701 (mmtm) REVERT: g 119 GLN cc_start: 0.8407 (tt0) cc_final: 0.8028 (tt0) REVERT: g 147 GLN cc_start: 0.8611 (tm-30) cc_final: 0.8317 (tm-30) REVERT: G 334 LEU cc_start: 0.9497 (mt) cc_final: 0.9145 (mp) REVERT: G 347 ARG cc_start: 0.8786 (ptp-170) cc_final: 0.8547 (ptp-170) REVERT: G 552 ASP cc_start: 0.9047 (t0) cc_final: 0.8601 (t70) REVERT: G 624 GLU cc_start: 0.7162 (tm-30) cc_final: 0.6693 (tm-30) REVERT: G 720 ARG cc_start: 0.8660 (mtp-110) cc_final: 0.8382 (ttm110) REVERT: G 981 ASP cc_start: 0.8881 (m-30) cc_final: 0.8586 (m-30) REVERT: G 1014 GLU cc_start: 0.8211 (tm-30) cc_final: 0.7960 (tm-30) REVERT: G 1034 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8800 (mm-30) REVERT: G 1087 MET cc_start: 0.3531 (tpt) cc_final: 0.2969 (tpt) REVERT: G 1101 MET cc_start: 0.9172 (mmm) cc_final: 0.8561 (mmm) REVERT: G 1249 GLU cc_start: 0.9113 (mp0) cc_final: 0.8768 (mp0) REVERT: H 343 THR cc_start: 0.9316 (m) cc_final: 0.8914 (p) REVERT: H 353 MET cc_start: 0.9244 (mpp) cc_final: 0.8925 (mpp) REVERT: H 398 ASP cc_start: 0.8300 (t70) cc_final: 0.8078 (t0) REVERT: H 464 ARG cc_start: 0.4882 (mmt180) cc_final: 0.4380 (mmt180) REVERT: H 478 GLU cc_start: 0.8863 (mt-10) cc_final: 0.8495 (mt-10) REVERT: H 502 ASN cc_start: 0.8009 (m110) cc_final: 0.7619 (m110) REVERT: H 552 ASP cc_start: 0.8814 (t0) cc_final: 0.8186 (t0) REVERT: H 555 ILE cc_start: 0.9381 (mm) cc_final: 0.9162 (mm) REVERT: H 588 PHE cc_start: 0.7610 (t80) cc_final: 0.5821 (t80) REVERT: H 592 ARG cc_start: 0.8480 (mtt-85) cc_final: 0.8119 (mtt-85) REVERT: H 609 ASP cc_start: 0.8762 (t70) cc_final: 0.8412 (t70) REVERT: H 746 GLN cc_start: 0.7949 (tm-30) cc_final: 0.7287 (tm-30) REVERT: H 922 MET cc_start: 0.9420 (tmm) cc_final: 0.9131 (tmm) REVERT: H 985 GLU cc_start: 0.8195 (mp0) cc_final: 0.7848 (mp0) REVERT: H 1101 MET cc_start: 0.8070 (mtm) cc_final: 0.7445 (pmm) REVERT: H 1203 GLU cc_start: 0.8393 (pt0) cc_final: 0.8165 (pt0) REVERT: H 1206 ASP cc_start: 0.8677 (t0) cc_final: 0.8293 (t0) REVERT: i 53 TYR cc_start: 0.8099 (t80) cc_final: 0.7761 (t80) REVERT: i 101 GLU cc_start: 0.8819 (tt0) cc_final: 0.8554 (tt0) REVERT: i 132 GLU cc_start: 0.8971 (tt0) cc_final: 0.8610 (tt0) REVERT: i 147 GLN cc_start: 0.9083 (tm-30) cc_final: 0.8693 (tm-30) REVERT: i 150 MET cc_start: 0.9044 (tpp) cc_final: 0.8794 (tpp) REVERT: I 218 ARG cc_start: 0.8692 (mtm-85) cc_final: 0.8338 (mtm-85) REVERT: I 319 ASP cc_start: 0.8051 (t70) cc_final: 0.7625 (t0) REVERT: I 353 MET cc_start: 0.9385 (mpp) cc_final: 0.8602 (mpp) REVERT: I 466 MET cc_start: 0.9084 (tmm) cc_final: 0.8678 (tmm) REVERT: I 485 GLU cc_start: 0.8791 (tt0) cc_final: 0.8413 (tt0) REVERT: I 777 ASP cc_start: 0.8456 (OUTLIER) cc_final: 0.8090 (m-30) REVERT: I 946 ASP cc_start: 0.8731 (m-30) cc_final: 0.8463 (m-30) REVERT: I 948 TYR cc_start: 0.8483 (m-10) cc_final: 0.8215 (m-10) REVERT: I 1117 MET cc_start: 0.8583 (mmt) cc_final: 0.7895 (mmt) REVERT: J 219 HIS cc_start: 0.7741 (m90) cc_final: 0.7465 (m90) REVERT: J 222 GLU cc_start: 0.7750 (tp30) cc_final: 0.7306 (tp30) REVERT: J 446 GLU cc_start: 0.8367 (mm-30) cc_final: 0.7898 (mm-30) REVERT: J 464 ARG cc_start: 0.4476 (mmt180) cc_final: 0.3690 (mmt-90) REVERT: J 478 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8336 (mt-10) REVERT: J 533 GLN cc_start: 0.8784 (tm-30) cc_final: 0.8576 (tm-30) REVERT: J 581 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.9087 (mm) REVERT: J 592 ARG cc_start: 0.9249 (mpt-90) cc_final: 0.8853 (mmt90) REVERT: J 609 ASP cc_start: 0.9225 (t0) cc_final: 0.8995 (t0) REVERT: J 660 GLU cc_start: 0.8209 (mt-10) cc_final: 0.7950 (mt-10) REVERT: J 689 MET cc_start: 0.8909 (mtm) cc_final: 0.8677 (mtp) REVERT: J 908 MET cc_start: 0.8811 (ttp) cc_final: 0.8465 (ttp) REVERT: J 909 TYR cc_start: 0.7934 (m-80) cc_final: 0.7239 (m-80) REVERT: J 922 MET cc_start: 0.9500 (tmm) cc_final: 0.8856 (tmm) REVERT: J 985 GLU cc_start: 0.7996 (mp0) cc_final: 0.7623 (mp0) REVERT: J 1014 GLU cc_start: 0.4845 (tp30) cc_final: 0.4377 (tp30) REVERT: J 1080 ASP cc_start: 0.8471 (p0) cc_final: 0.8184 (p0) REVERT: k 99 LYS cc_start: 0.9109 (ttmm) cc_final: 0.8691 (mttm) REVERT: k 147 GLN cc_start: 0.8760 (tm-30) cc_final: 0.8515 (tm-30) REVERT: K 319 ASP cc_start: 0.8555 (t0) cc_final: 0.8040 (t0) REVERT: K 333 HIS cc_start: 0.9163 (p90) cc_final: 0.8959 (p90) REVERT: K 353 MET cc_start: 0.9183 (mpp) cc_final: 0.8453 (mpp) REVERT: K 354 PHE cc_start: 0.9329 (m-80) cc_final: 0.8966 (m-80) REVERT: K 917 ASN cc_start: 0.9103 (m-40) cc_final: 0.8702 (m-40) REVERT: K 1093 MET cc_start: 0.8948 (mmt) cc_final: 0.8321 (mmm) REVERT: K 1203 GLU cc_start: 0.8302 (pt0) cc_final: 0.7954 (pm20) REVERT: K 1262 TYR cc_start: 0.9090 (m-10) cc_final: 0.8411 (m-10) REVERT: K 1272 MET cc_start: 0.7533 (mtp) cc_final: 0.6613 (mtp) REVERT: L 263 CYS cc_start: 0.7954 (t) cc_final: 0.7473 (t) REVERT: L 272 VAL cc_start: 0.9103 (t) cc_final: 0.8878 (m) REVERT: L 342 GLU cc_start: 0.7524 (tp30) cc_final: 0.7305 (tp30) REVERT: L 398 ASP cc_start: 0.8511 (t0) cc_final: 0.8014 (t0) REVERT: L 401 LYS cc_start: 0.9345 (pttp) cc_final: 0.9027 (pttp) REVERT: L 464 ARG cc_start: 0.3972 (mmt180) cc_final: 0.3291 (mtt-85) REVERT: L 533 GLN cc_start: 0.8954 (tm-30) cc_final: 0.8697 (tm-30) REVERT: L 609 ASP cc_start: 0.8870 (t70) cc_final: 0.8528 (t70) REVERT: L 660 GLU cc_start: 0.7835 (tt0) cc_final: 0.7404 (tt0) REVERT: L 720 ARG cc_start: 0.6432 (mtt90) cc_final: 0.5728 (mtt180) REVERT: L 946 ASP cc_start: 0.8468 (m-30) cc_final: 0.8227 (m-30) REVERT: L 985 GLU cc_start: 0.7986 (mp0) cc_final: 0.7691 (mp0) REVERT: L 1014 GLU cc_start: 0.5484 (mm-30) cc_final: 0.5100 (mm-30) REVERT: L 1197 GLN cc_start: 0.8718 (mt0) cc_final: 0.8418 (mm110) REVERT: m 108 LYS cc_start: 0.8950 (ttpp) cc_final: 0.8700 (ttpp) REVERT: M 364 GLU cc_start: 0.8613 (mt-10) cc_final: 0.8404 (mt-10) REVERT: M 401 LYS cc_start: 0.8615 (OUTLIER) cc_final: 0.8239 (pttm) REVERT: M 446 GLU cc_start: 0.8595 (mm-30) cc_final: 0.8384 (mm-30) REVERT: M 478 GLU cc_start: 0.9172 (mt-10) cc_final: 0.8789 (mt-10) REVERT: M 926 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8676 (mm-30) REVERT: M 1093 MET cc_start: 0.9025 (mtm) cc_final: 0.8414 (mmt) REVERT: M 1169 GLU cc_start: 0.8576 (mp0) cc_final: 0.8095 (mp0) REVERT: M 1260 TYR cc_start: 0.9195 (m-80) cc_final: 0.8899 (m-80) REVERT: M 1263 GLU cc_start: 0.6879 (tp30) cc_final: 0.6606 (tp30) outliers start: 313 outliers final: 259 residues processed: 2800 average time/residue: 0.9844 time to fit residues: 4807.9468 Evaluate side-chains 2876 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 263 poor density : 2613 time to evaluate : 8.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 62 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 878 VAL Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain B residue 1065 GLU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 480 GLU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 554 THR Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 638 LEU Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 855 ASP Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 339 LEU Chi-restraints excluded: chain E residue 340 ASN Chi-restraints excluded: chain E residue 361 MET Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 441 ASN Chi-restraints excluded: chain E residue 519 ILE Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 737 GLU Chi-restraints excluded: chain E residue 809 MET Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1185 SER Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain E residue 1250 VAL Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 411 MET Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 604 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 739 LEU Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 697 ILE Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1123 ASN Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 411 MET Chi-restraints excluded: chain H residue 522 ILE Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 738 VAL Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 103 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 469 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 546 ILE Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 604 VAL Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 777 ASP Chi-restraints excluded: chain I residue 822 ILE Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1175 ILE Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 441 ASN Chi-restraints excluded: chain J residue 480 GLU Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 59 ILE Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 92 VAL Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 543 LEU Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 595 LEU Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 655 MET Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1064 ASP Chi-restraints excluded: chain K residue 1100 LEU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 366 VAL Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain m residue 87 THR Chi-restraints excluded: chain m residue 99 LYS Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 285 PHE Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 595 LEU Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1123 ASN Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 1095 optimal weight: 0.0020 chunk 746 optimal weight: 9.9990 chunk 19 optimal weight: 10.0000 chunk 979 optimal weight: 0.5980 chunk 542 optimal weight: 20.0000 chunk 1122 optimal weight: 10.0000 chunk 909 optimal weight: 9.9990 chunk 1 optimal weight: 40.0000 chunk 671 optimal weight: 3.9990 chunk 1180 optimal weight: 9.9990 chunk 331 optimal weight: 20.0000 overall best weight: 4.9194 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** A 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 143 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 86 ASN ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 558 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 759 ASN F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 63 GLN ** i 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 763 ASN ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6771 moved from start: 0.1776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 115371 Z= 0.213 Angle : 0.467 9.541 158994 Z= 0.231 Chirality : 0.039 0.139 18351 Planarity : 0.003 0.078 19421 Dihedral : 7.613 80.905 18887 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 24.67 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.88 % Favored : 96.09 % Rotamer: Outliers : 3.02 % Allowed : 12.58 % Favored : 84.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 1.04 (0.08), residues: 13308 helix: 2.28 (0.08), residues: 4930 sheet: -0.85 (0.13), residues: 1466 loop : -0.08 (0.08), residues: 6912 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP M1160 HIS 0.004 0.001 HIS J 360 PHE 0.014 0.001 PHE G1126 TYR 0.011 0.001 TYR E 948 ARG 0.008 0.000 ARG i 64 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2973 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 2618 time to evaluate : 9.075 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: A 45 ASP cc_start: 0.9225 (m-30) cc_final: 0.8959 (m-30) REVERT: A 61 ASP cc_start: 0.9258 (m-30) cc_final: 0.8874 (m-30) REVERT: A 114 LYS cc_start: 0.8795 (mmmt) cc_final: 0.8300 (mmmt) REVERT: A 116 ASP cc_start: 0.8331 (m-30) cc_final: 0.8130 (m-30) REVERT: A 256 ASP cc_start: 0.8767 (m-30) cc_final: 0.8193 (m-30) REVERT: A 262 ARG cc_start: 0.7795 (tpm170) cc_final: 0.7461 (tpm170) REVERT: A 329 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7999 (mm-30) REVERT: A 330 MET cc_start: 0.9477 (tmm) cc_final: 0.9226 (tmm) REVERT: A 450 GLU cc_start: 0.8343 (pm20) cc_final: 0.8130 (pm20) REVERT: A 462 GLU cc_start: 0.9306 (mm-30) cc_final: 0.8997 (mm-30) REVERT: A 513 LYS cc_start: 0.8994 (mtmm) cc_final: 0.8738 (mtmm) REVERT: A 516 ASP cc_start: 0.9145 (m-30) cc_final: 0.8870 (m-30) REVERT: A 533 GLU cc_start: 0.8823 (mt-10) cc_final: 0.8510 (mt-10) REVERT: A 559 ARG cc_start: 0.7283 (tmt170) cc_final: 0.6999 (tmt170) REVERT: A 578 MET cc_start: 0.9240 (ttm) cc_final: 0.9001 (ttm) REVERT: A 617 GLU cc_start: 0.8156 (tp30) cc_final: 0.7817 (tp30) REVERT: B 41 ASP cc_start: 0.9248 (t70) cc_final: 0.8891 (t70) REVERT: B 79 ASN cc_start: 0.9086 (t0) cc_final: 0.8837 (t0) REVERT: B 122 ARG cc_start: 0.9046 (mtm-85) cc_final: 0.8732 (mtm-85) REVERT: B 162 GLU cc_start: 0.8702 (OUTLIER) cc_final: 0.8421 (tp30) REVERT: B 192 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8526 (mm-30) REVERT: B 201 LEU cc_start: 0.9145 (mt) cc_final: 0.8786 (tt) REVERT: B 208 LEU cc_start: 0.9428 (mt) cc_final: 0.9192 (mt) REVERT: B 441 ARG cc_start: 0.9045 (mtm110) cc_final: 0.8778 (tmm-80) REVERT: B 444 ASP cc_start: 0.8917 (t70) cc_final: 0.8675 (t70) REVERT: B 547 ASP cc_start: 0.8415 (m-30) cc_final: 0.8155 (m-30) REVERT: B 620 MET cc_start: 0.7867 (mmm) cc_final: 0.7652 (mmt) REVERT: B 636 ARG cc_start: 0.8880 (ttp-110) cc_final: 0.8456 (ttp-110) REVERT: B 700 GLU cc_start: 0.9214 (tm-30) cc_final: 0.8808 (tm-30) REVERT: B 717 LEU cc_start: 0.9439 (mm) cc_final: 0.9016 (mm) REVERT: B 934 ARG cc_start: 0.8973 (mmm-85) cc_final: 0.8316 (tpp80) REVERT: B 941 LYS cc_start: 0.9437 (mmmt) cc_final: 0.8925 (mmmm) REVERT: B 1120 ASP cc_start: 0.8470 (t0) cc_final: 0.8267 (t70) REVERT: B 1147 MET cc_start: 0.8536 (mtp) cc_final: 0.8309 (mtp) REVERT: D 319 ASP cc_start: 0.9104 (t70) cc_final: 0.8643 (t0) REVERT: D 353 MET cc_start: 0.9343 (mpp) cc_final: 0.8628 (mpp) REVERT: D 398 ASP cc_start: 0.8361 (t70) cc_final: 0.7877 (t70) REVERT: D 446 GLU cc_start: 0.8746 (tp30) cc_final: 0.7937 (tp30) REVERT: D 464 ARG cc_start: 0.4366 (mmt180) cc_final: 0.3593 (mmt180) REVERT: D 472 MET cc_start: 0.9121 (mtp) cc_final: 0.8349 (ttm) REVERT: D 502 ASN cc_start: 0.8417 (m-40) cc_final: 0.7863 (m110) REVERT: D 533 GLN cc_start: 0.8880 (tm-30) cc_final: 0.8297 (tm-30) REVERT: D 537 GLN cc_start: 0.9192 (mm-40) cc_final: 0.8746 (mm-40) REVERT: D 609 ASP cc_start: 0.8954 (t70) cc_final: 0.8541 (t70) REVERT: D 737 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8204 (mt-10) REVERT: D 746 GLN cc_start: 0.8373 (tm-30) cc_final: 0.8070 (tm-30) REVERT: D 793 MET cc_start: 0.9424 (tpt) cc_final: 0.8998 (tpt) REVERT: D 909 TYR cc_start: 0.7481 (m-80) cc_final: 0.6064 (m-80) REVERT: D 921 ASP cc_start: 0.8720 (m-30) cc_final: 0.8428 (m-30) REVERT: D 1014 GLU cc_start: 0.5036 (mm-30) cc_final: 0.4648 (mm-30) REVERT: D 1070 ASP cc_start: 0.8409 (p0) cc_final: 0.8007 (p0) REVERT: D 1093 MET cc_start: 0.8955 (mtm) cc_final: 0.8559 (mtp) REVERT: e 93 ASN cc_start: 0.8361 (t0) cc_final: 0.7620 (t0) REVERT: e 100 ASP cc_start: 0.8868 (m-30) cc_final: 0.8549 (m-30) REVERT: e 101 GLU cc_start: 0.8547 (tt0) cc_final: 0.8148 (tt0) REVERT: e 117 LYS cc_start: 0.7909 (ttmm) cc_final: 0.7648 (ttmm) REVERT: e 138 ASN cc_start: 0.9247 (t0) cc_final: 0.8929 (t0) REVERT: E 530 THR cc_start: 0.9650 (OUTLIER) cc_final: 0.9422 (p) REVERT: E 576 SER cc_start: 0.9509 (t) cc_final: 0.9284 (p) REVERT: E 641 ASP cc_start: 0.9302 (t0) cc_final: 0.8994 (t0) REVERT: E 798 ASP cc_start: 0.8577 (m-30) cc_final: 0.8168 (m-30) REVERT: E 1088 ASN cc_start: 0.9347 (m-40) cc_final: 0.9073 (m-40) REVERT: E 1155 GLN cc_start: 0.9085 (mm110) cc_final: 0.8881 (mm110) REVERT: E 1168 GLU cc_start: 0.8886 (mm-30) cc_final: 0.8595 (mm-30) REVERT: E 1272 MET cc_start: 0.7859 (mtp) cc_final: 0.7430 (mtp) REVERT: F 234 GLN cc_start: 0.8475 (OUTLIER) cc_final: 0.7740 (mp10) REVERT: F 342 GLU cc_start: 0.8628 (mm-30) cc_final: 0.8357 (mm-30) REVERT: F 353 MET cc_start: 0.9324 (mmt) cc_final: 0.8870 (mpp) REVERT: F 364 GLU cc_start: 0.8960 (mt-10) cc_final: 0.8739 (mt-10) REVERT: F 415 ASN cc_start: 0.9137 (t0) cc_final: 0.8868 (t0) REVERT: F 464 ARG cc_start: 0.4322 (mmt180) cc_final: 0.3551 (mmt180) REVERT: F 478 GLU cc_start: 0.8933 (mt-10) cc_final: 0.8268 (mt-10) REVERT: F 502 ASN cc_start: 0.8130 (m-40) cc_final: 0.7527 (m110) REVERT: F 533 GLN cc_start: 0.9316 (tm-30) cc_final: 0.9055 (tm-30) REVERT: F 537 GLN cc_start: 0.8757 (tm-30) cc_final: 0.8534 (tm-30) REVERT: F 560 MET cc_start: 0.9326 (mmp) cc_final: 0.9085 (mmp) REVERT: F 628 ASP cc_start: 0.9083 (m-30) cc_final: 0.8560 (m-30) REVERT: F 846 MET cc_start: 0.8758 (tmm) cc_final: 0.8306 (tmm) REVERT: F 890 LYS cc_start: 0.9216 (ttpp) cc_final: 0.8868 (tttm) REVERT: F 922 MET cc_start: 0.9419 (tmm) cc_final: 0.9122 (tmm) REVERT: F 985 GLU cc_start: 0.8659 (mm-30) cc_final: 0.8422 (mp0) REVERT: F 989 SER cc_start: 0.8800 (m) cc_final: 0.8423 (p) REVERT: F 1014 GLU cc_start: 0.5613 (mm-30) cc_final: 0.4920 (mm-30) REVERT: F 1064 ASP cc_start: 0.8431 (OUTLIER) cc_final: 0.8150 (p0) REVERT: F 1203 GLU cc_start: 0.8274 (pt0) cc_final: 0.8050 (pm20) REVERT: g 68 SER cc_start: 0.9401 (m) cc_final: 0.9102 (p) REVERT: g 97 GLU cc_start: 0.9374 (tp30) cc_final: 0.9111 (tp30) REVERT: g 99 LYS cc_start: 0.9080 (mmtm) cc_final: 0.8781 (mmtm) REVERT: g 119 GLN cc_start: 0.8418 (tt0) cc_final: 0.8102 (tt0) REVERT: g 147 GLN cc_start: 0.8642 (tm-30) cc_final: 0.8325 (tm-30) REVERT: G 319 ASP cc_start: 0.8811 (t0) cc_final: 0.8218 (t0) REVERT: G 334 LEU cc_start: 0.9492 (mt) cc_final: 0.9126 (mp) REVERT: G 347 ARG cc_start: 0.8785 (ptp-170) cc_final: 0.8544 (ptp-170) REVERT: G 552 ASP cc_start: 0.9031 (t0) cc_final: 0.8566 (t70) REVERT: G 624 GLU cc_start: 0.7148 (tm-30) cc_final: 0.6732 (tm-30) REVERT: G 720 ARG cc_start: 0.8669 (mtp-110) cc_final: 0.8387 (ttm110) REVERT: G 981 ASP cc_start: 0.8881 (m-30) cc_final: 0.8580 (m-30) REVERT: G 1014 GLU cc_start: 0.8191 (tm-30) cc_final: 0.7954 (tm-30) REVERT: G 1034 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8775 (mm-30) REVERT: G 1101 MET cc_start: 0.9182 (mmm) cc_final: 0.8577 (mmm) REVERT: H 343 THR cc_start: 0.9306 (m) cc_final: 0.8857 (p) REVERT: H 353 MET cc_start: 0.9251 (mpp) cc_final: 0.9010 (mpp) REVERT: H 398 ASP cc_start: 0.8341 (t70) cc_final: 0.8118 (t70) REVERT: H 464 ARG cc_start: 0.4857 (mmt180) cc_final: 0.4313 (mmt180) REVERT: H 478 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8496 (mt-10) REVERT: H 502 ASN cc_start: 0.8020 (m110) cc_final: 0.7627 (m110) REVERT: H 552 ASP cc_start: 0.8726 (t0) cc_final: 0.8210 (t0) REVERT: H 555 ILE cc_start: 0.9414 (mm) cc_final: 0.9194 (mm) REVERT: H 588 PHE cc_start: 0.7542 (t80) cc_final: 0.6181 (t80) REVERT: H 592 ARG cc_start: 0.8557 (mtt-85) cc_final: 0.8023 (mtt-85) REVERT: H 609 ASP cc_start: 0.8756 (t70) cc_final: 0.8421 (t70) REVERT: H 738 VAL cc_start: 0.9776 (OUTLIER) cc_final: 0.9506 (p) REVERT: H 922 MET cc_start: 0.9434 (tmm) cc_final: 0.9133 (tmm) REVERT: H 985 GLU cc_start: 0.8185 (mp0) cc_final: 0.7861 (mp0) REVERT: H 1101 MET cc_start: 0.8078 (mtm) cc_final: 0.7452 (pmm) REVERT: H 1203 GLU cc_start: 0.8376 (pt0) cc_final: 0.8151 (pt0) REVERT: H 1206 ASP cc_start: 0.8693 (t0) cc_final: 0.8305 (t0) REVERT: i 132 GLU cc_start: 0.8954 (tt0) cc_final: 0.8625 (tt0) REVERT: i 146 ASN cc_start: 0.8541 (m110) cc_final: 0.8132 (m110) REVERT: i 147 GLN cc_start: 0.9066 (tm-30) cc_final: 0.8622 (tm-30) REVERT: i 148 LYS cc_start: 0.8779 (ttpt) cc_final: 0.8492 (mtmt) REVERT: i 150 MET cc_start: 0.9004 (tpp) cc_final: 0.8740 (tpp) REVERT: I 218 ARG cc_start: 0.8683 (mtm-85) cc_final: 0.8308 (mtm-85) REVERT: I 319 ASP cc_start: 0.8099 (t70) cc_final: 0.7721 (t0) REVERT: I 353 MET cc_start: 0.9377 (mpp) cc_final: 0.9064 (mmt) REVERT: I 466 MET cc_start: 0.9113 (tmm) cc_final: 0.8691 (tmm) REVERT: I 485 GLU cc_start: 0.8793 (tt0) cc_final: 0.8417 (tt0) REVERT: I 777 ASP cc_start: 0.8439 (OUTLIER) cc_final: 0.8094 (m-30) REVERT: I 946 ASP cc_start: 0.8726 (m-30) cc_final: 0.8439 (m-30) REVERT: I 948 TYR cc_start: 0.8500 (m-10) cc_final: 0.8232 (m-10) REVERT: I 1117 MET cc_start: 0.8620 (mmt) cc_final: 0.7956 (mmt) REVERT: I 1246 GLN cc_start: 0.8936 (mt0) cc_final: 0.8548 (mt0) REVERT: J 222 GLU cc_start: 0.7742 (tp30) cc_final: 0.7297 (tp30) REVERT: J 446 GLU cc_start: 0.8413 (mm-30) cc_final: 0.7889 (mm-30) REVERT: J 464 ARG cc_start: 0.4502 (mmt180) cc_final: 0.3705 (mmt-90) REVERT: J 478 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8474 (mt-10) REVERT: J 533 GLN cc_start: 0.8795 (tm-30) cc_final: 0.8595 (tm-30) REVERT: J 581 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9080 (mm) REVERT: J 592 ARG cc_start: 0.9254 (mpt-90) cc_final: 0.8856 (mmt90) REVERT: J 609 ASP cc_start: 0.9239 (t0) cc_final: 0.9001 (t0) REVERT: J 660 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7951 (mt-10) REVERT: J 908 MET cc_start: 0.8795 (ttp) cc_final: 0.8458 (ttp) REVERT: J 909 TYR cc_start: 0.7912 (m-80) cc_final: 0.7226 (m-80) REVERT: J 922 MET cc_start: 0.9505 (tmm) cc_final: 0.8884 (tmm) REVERT: J 1014 GLU cc_start: 0.4734 (tp30) cc_final: 0.3850 (mm-30) REVERT: J 1034 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8420 (mm-30) REVERT: J 1080 ASP cc_start: 0.8494 (p0) cc_final: 0.8166 (p0) REVERT: J 1147 MET cc_start: 0.8595 (ttp) cc_final: 0.8030 (ttm) REVERT: k 99 LYS cc_start: 0.9116 (ttmm) cc_final: 0.8702 (mttm) REVERT: k 147 GLN cc_start: 0.8770 (tm-30) cc_final: 0.8524 (tm-30) REVERT: K 319 ASP cc_start: 0.8555 (t0) cc_final: 0.8049 (t0) REVERT: K 353 MET cc_start: 0.9180 (mpp) cc_final: 0.8392 (mpp) REVERT: K 354 PHE cc_start: 0.9356 (m-80) cc_final: 0.8906 (m-80) REVERT: K 425 SER cc_start: 0.9513 (m) cc_final: 0.9286 (p) REVERT: K 1093 MET cc_start: 0.8953 (mmt) cc_final: 0.8277 (mmm) REVERT: K 1203 GLU cc_start: 0.8287 (pt0) cc_final: 0.7946 (pm20) REVERT: K 1262 TYR cc_start: 0.9137 (m-10) cc_final: 0.8638 (m-10) REVERT: K 1272 MET cc_start: 0.7618 (mtp) cc_final: 0.6733 (mtp) REVERT: L 263 CYS cc_start: 0.7941 (t) cc_final: 0.7462 (t) REVERT: L 272 VAL cc_start: 0.9111 (t) cc_final: 0.8889 (m) REVERT: L 401 LYS cc_start: 0.9335 (pttp) cc_final: 0.9073 (pttm) REVERT: L 464 ARG cc_start: 0.4063 (mmt180) cc_final: 0.3414 (mmt180) REVERT: L 533 GLN cc_start: 0.8965 (tm-30) cc_final: 0.8716 (tm-30) REVERT: L 609 ASP cc_start: 0.8851 (t70) cc_final: 0.8509 (t70) REVERT: L 660 GLU cc_start: 0.7821 (tt0) cc_final: 0.7403 (tt0) REVERT: L 720 ARG cc_start: 0.6483 (mtt90) cc_final: 0.5740 (mtt180) REVERT: L 946 ASP cc_start: 0.8597 (m-30) cc_final: 0.8326 (m-30) REVERT: L 1014 GLU cc_start: 0.5441 (mm-30) cc_final: 0.5031 (mm-30) REVERT: L 1197 GLN cc_start: 0.8725 (mt0) cc_final: 0.8477 (mm110) REVERT: m 109 GLN cc_start: 0.8963 (tp40) cc_final: 0.8277 (tp40) REVERT: M 401 LYS cc_start: 0.8614 (OUTLIER) cc_final: 0.8253 (pttm) REVERT: M 478 GLU cc_start: 0.9183 (mt-10) cc_final: 0.8803 (mt-10) REVERT: M 926 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8504 (mm-30) REVERT: M 1093 MET cc_start: 0.8995 (mtm) cc_final: 0.8396 (mmt) REVERT: M 1169 GLU cc_start: 0.8618 (mp0) cc_final: 0.8140 (mp0) REVERT: M 1263 GLU cc_start: 0.6891 (tp30) cc_final: 0.6587 (tp30) outliers start: 355 outliers final: 317 residues processed: 2740 average time/residue: 0.9597 time to fit residues: 4618.9131 Evaluate side-chains 2895 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 325 poor density : 2570 time to evaluate : 8.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 72 SER Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 138 THR Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 352 LEU Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 600 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 62 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain B residue 1102 THR Chi-restraints excluded: chain B residue 1129 LEU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 329 GLU Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 480 GLU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 554 THR Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 855 ASP Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1047 ILE Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain D residue 1272 MET Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 344 LEU Chi-restraints excluded: chain E residue 361 MET Chi-restraints excluded: chain E residue 364 GLU Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 439 MET Chi-restraints excluded: chain E residue 519 ILE Chi-restraints excluded: chain E residue 530 THR Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 969 VAL Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain E residue 1250 VAL Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 234 GLN Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain F residue 411 MET Chi-restraints excluded: chain F residue 472 MET Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 604 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 739 LEU Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1064 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain g residue 162 VAL Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 375 HIS Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 697 ILE Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 809 MET Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1030 VAL Chi-restraints excluded: chain G residue 1064 ASP Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1141 MET Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 251 ASP Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 522 ILE Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 738 VAL Chi-restraints excluded: chain H residue 743 ILE Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 989 SER Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 103 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 469 LEU Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 604 VAL Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 668 ILE Chi-restraints excluded: chain I residue 777 ASP Chi-restraints excluded: chain I residue 803 ILE Chi-restraints excluded: chain I residue 845 THR Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1030 VAL Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1236 THR Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain I residue 1268 THR Chi-restraints excluded: chain J residue 249 HIS Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 441 ASN Chi-restraints excluded: chain J residue 480 GLU Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 530 THR Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 542 LEU Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 595 LEU Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1206 ASP Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 59 ILE Chi-restraints excluded: chain k residue 74 LYS Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 543 LEU Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 809 MET Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1024 VAL Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 423 VAL Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 888 SER Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 935 VAL Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1045 ILE Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain L residue 1247 LEU Chi-restraints excluded: chain m residue 87 THR Chi-restraints excluded: chain m residue 99 LYS Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 133 LEU Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 452 GLU Chi-restraints excluded: chain M residue 546 ILE Chi-restraints excluded: chain M residue 595 LEU Chi-restraints excluded: chain M residue 702 LEU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 768 VAL Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 845 THR Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1114 LEU Chi-restraints excluded: chain M residue 1123 ASN Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1216 SER Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 442 optimal weight: 8.9990 chunk 1184 optimal weight: 9.9990 chunk 260 optimal weight: 20.0000 chunk 772 optimal weight: 50.0000 chunk 324 optimal weight: 20.0000 chunk 1316 optimal weight: 9.9990 chunk 1093 optimal weight: 6.9990 chunk 609 optimal weight: 0.9980 chunk 109 optimal weight: 30.0000 chunk 435 optimal weight: 9.9990 chunk 691 optimal weight: 5.9990 overall best weight: 6.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** A 569 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 129 GLN ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1025 GLN F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 533 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 63 GLN ** i 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 119 GLN ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 763 ASN ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 375 HIS ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 moved from start: 0.1874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 115371 Z= 0.271 Angle : 0.492 10.938 158994 Z= 0.245 Chirality : 0.040 0.134 18351 Planarity : 0.003 0.079 19421 Dihedral : 7.641 80.795 18887 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 25.71 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.37 % Favored : 95.61 % Rotamer: Outliers : 3.50 % Allowed : 13.06 % Favored : 83.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 1.01 (0.08), residues: 13308 helix: 2.25 (0.08), residues: 4940 sheet: -0.85 (0.13), residues: 1464 loop : -0.10 (0.08), residues: 6904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP M1160 HIS 0.004 0.001 HIS J 360 PHE 0.014 0.001 PHE D 434 TYR 0.014 0.001 TYR K1150 ARG 0.005 0.000 ARG M1120 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2959 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 2548 time to evaluate : 8.871 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: A 13 ARG cc_start: 0.8422 (ptm160) cc_final: 0.8184 (pmt170) REVERT: A 45 ASP cc_start: 0.9236 (m-30) cc_final: 0.8971 (m-30) REVERT: A 61 ASP cc_start: 0.9262 (m-30) cc_final: 0.8878 (m-30) REVERT: A 114 LYS cc_start: 0.8860 (mmmt) cc_final: 0.8377 (mmmt) REVERT: A 262 ARG cc_start: 0.7792 (tpm170) cc_final: 0.7468 (tpm170) REVERT: A 329 GLU cc_start: 0.8201 (mm-30) cc_final: 0.8000 (mm-30) REVERT: A 334 GLU cc_start: 0.8697 (tp30) cc_final: 0.7964 (tp30) REVERT: A 462 GLU cc_start: 0.9323 (mm-30) cc_final: 0.9019 (mm-30) REVERT: A 494 GLN cc_start: 0.9011 (mp10) cc_final: 0.8709 (mp10) REVERT: A 513 LYS cc_start: 0.9013 (mtmm) cc_final: 0.8733 (mtmm) REVERT: A 516 ASP cc_start: 0.9157 (m-30) cc_final: 0.8892 (m-30) REVERT: A 519 MET cc_start: 0.8460 (ttt) cc_final: 0.8148 (ttt) REVERT: A 533 GLU cc_start: 0.8808 (mt-10) cc_final: 0.8512 (mt-10) REVERT: A 559 ARG cc_start: 0.7124 (tmt170) cc_final: 0.6762 (tmt170) REVERT: A 566 GLU cc_start: 0.8986 (mp0) cc_final: 0.8205 (mp0) REVERT: A 578 MET cc_start: 0.9266 (ttm) cc_final: 0.9034 (ttm) REVERT: B 28 GLU cc_start: 0.9120 (OUTLIER) cc_final: 0.8791 (mp0) REVERT: B 41 ASP cc_start: 0.9242 (t70) cc_final: 0.8878 (t70) REVERT: B 79 ASN cc_start: 0.9126 (t0) cc_final: 0.8853 (t0) REVERT: B 122 ARG cc_start: 0.9000 (mtm-85) cc_final: 0.8688 (mtm-85) REVERT: B 162 GLU cc_start: 0.8732 (OUTLIER) cc_final: 0.8447 (tp30) REVERT: B 192 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8500 (mm-30) REVERT: B 208 LEU cc_start: 0.9415 (mt) cc_final: 0.9184 (mt) REVERT: B 441 ARG cc_start: 0.9037 (mtm110) cc_final: 0.8744 (tmm-80) REVERT: B 444 ASP cc_start: 0.8873 (t70) cc_final: 0.8631 (t70) REVERT: B 467 ARG cc_start: 0.9039 (mtm110) cc_final: 0.8547 (mtm-85) REVERT: B 524 ARG cc_start: 0.8943 (ptt-90) cc_final: 0.8691 (ptt90) REVERT: B 547 ASP cc_start: 0.8421 (m-30) cc_final: 0.8161 (m-30) REVERT: B 636 ARG cc_start: 0.8809 (ttp-110) cc_final: 0.8506 (ttp-110) REVERT: B 644 MET cc_start: 0.8915 (mpp) cc_final: 0.8530 (mpp) REVERT: B 700 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8829 (tm-30) REVERT: B 717 LEU cc_start: 0.9439 (mm) cc_final: 0.9011 (mm) REVERT: B 846 CYS cc_start: 0.9339 (m) cc_final: 0.9078 (m) REVERT: B 934 ARG cc_start: 0.8993 (mmm-85) cc_final: 0.8315 (tpp80) REVERT: B 941 LYS cc_start: 0.9464 (mmmt) cc_final: 0.8935 (mmmm) REVERT: B 964 ARG cc_start: 0.8932 (ttt180) cc_final: 0.8698 (ttm170) REVERT: B 1120 ASP cc_start: 0.8430 (t0) cc_final: 0.8183 (t0) REVERT: D 319 ASP cc_start: 0.9137 (t70) cc_final: 0.8699 (t0) REVERT: D 353 MET cc_start: 0.9326 (mpp) cc_final: 0.8599 (mpp) REVERT: D 398 ASP cc_start: 0.8386 (t70) cc_final: 0.7894 (t70) REVERT: D 446 GLU cc_start: 0.8733 (tp30) cc_final: 0.8203 (mm-30) REVERT: D 464 ARG cc_start: 0.4371 (mmt180) cc_final: 0.3284 (mmt180) REVERT: D 472 MET cc_start: 0.9147 (mtp) cc_final: 0.8378 (ttm) REVERT: D 502 ASN cc_start: 0.8579 (m-40) cc_final: 0.8119 (m110) REVERT: D 533 GLN cc_start: 0.8882 (tm-30) cc_final: 0.8536 (tm-30) REVERT: D 609 ASP cc_start: 0.8975 (t70) cc_final: 0.8571 (t70) REVERT: D 737 GLU cc_start: 0.8481 (mt-10) cc_final: 0.8236 (mt-10) REVERT: D 746 GLN cc_start: 0.8374 (tm-30) cc_final: 0.8062 (tm-30) REVERT: D 909 TYR cc_start: 0.7639 (m-80) cc_final: 0.6273 (m-80) REVERT: D 921 ASP cc_start: 0.8701 (m-30) cc_final: 0.8492 (m-30) REVERT: D 1014 GLU cc_start: 0.5329 (mm-30) cc_final: 0.5019 (mm-30) REVERT: D 1093 MET cc_start: 0.8963 (mtm) cc_final: 0.8560 (mtp) REVERT: e 93 ASN cc_start: 0.8175 (t0) cc_final: 0.7881 (t0) REVERT: e 100 ASP cc_start: 0.8877 (m-30) cc_final: 0.8521 (m-30) REVERT: e 117 LYS cc_start: 0.7933 (ttmm) cc_final: 0.7650 (ttmm) REVERT: e 138 ASN cc_start: 0.9293 (t0) cc_final: 0.8968 (t0) REVERT: E 446 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7336 (mm-30) REVERT: E 478 GLU cc_start: 0.9129 (mt-10) cc_final: 0.8636 (mt-10) REVERT: E 544 GLN cc_start: 0.9378 (tm-30) cc_final: 0.9044 (tm-30) REVERT: E 576 SER cc_start: 0.9510 (t) cc_final: 0.9288 (p) REVERT: E 641 ASP cc_start: 0.9299 (t0) cc_final: 0.8998 (t0) REVERT: E 798 ASP cc_start: 0.8589 (m-30) cc_final: 0.8185 (m-30) REVERT: E 1029 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8547 (mm-30) REVERT: E 1088 ASN cc_start: 0.9347 (m-40) cc_final: 0.9066 (m-40) REVERT: E 1155 GLN cc_start: 0.9094 (mm110) cc_final: 0.8887 (mm110) REVERT: E 1168 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8524 (mm-30) REVERT: E 1197 GLN cc_start: 0.8961 (OUTLIER) cc_final: 0.8302 (mt0) REVERT: E 1272 MET cc_start: 0.7909 (mtp) cc_final: 0.7094 (mtp) REVERT: F 364 GLU cc_start: 0.9009 (mt-10) cc_final: 0.8571 (mt-10) REVERT: F 464 ARG cc_start: 0.4249 (mmt180) cc_final: 0.3444 (mmt180) REVERT: F 478 GLU cc_start: 0.8968 (mt-10) cc_final: 0.8309 (mt-10) REVERT: F 502 ASN cc_start: 0.8251 (m-40) cc_final: 0.7649 (m110) REVERT: F 537 GLN cc_start: 0.8816 (tm-30) cc_final: 0.8537 (tm-30) REVERT: F 628 ASP cc_start: 0.9098 (m-30) cc_final: 0.8582 (m-30) REVERT: F 846 MET cc_start: 0.8794 (tmm) cc_final: 0.8326 (tmm) REVERT: F 922 MET cc_start: 0.9427 (tmm) cc_final: 0.9114 (tmm) REVERT: F 985 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8438 (mp0) REVERT: F 989 SER cc_start: 0.8854 (m) cc_final: 0.8494 (p) REVERT: F 1014 GLU cc_start: 0.5708 (mm-30) cc_final: 0.4936 (mm-30) REVERT: F 1064 ASP cc_start: 0.8391 (OUTLIER) cc_final: 0.8101 (p0) REVERT: F 1203 GLU cc_start: 0.8289 (pt0) cc_final: 0.8068 (pm20) REVERT: F 1230 GLU cc_start: 0.9048 (pm20) cc_final: 0.8797 (pm20) REVERT: g 68 SER cc_start: 0.9444 (m) cc_final: 0.9144 (p) REVERT: g 99 LYS cc_start: 0.9126 (mmtm) cc_final: 0.8818 (mmtm) REVERT: g 147 GLN cc_start: 0.8639 (tm-30) cc_final: 0.8301 (tm-30) REVERT: G 319 ASP cc_start: 0.8812 (t0) cc_final: 0.8223 (t0) REVERT: G 334 LEU cc_start: 0.9496 (mt) cc_final: 0.9137 (mp) REVERT: G 347 ARG cc_start: 0.8768 (ptp-170) cc_final: 0.8533 (ptp-170) REVERT: G 552 ASP cc_start: 0.9004 (t0) cc_final: 0.8547 (t70) REVERT: G 624 GLU cc_start: 0.7173 (tm-30) cc_final: 0.6773 (tm-30) REVERT: G 720 ARG cc_start: 0.8694 (mtp-110) cc_final: 0.8291 (ttm-80) REVERT: G 981 ASP cc_start: 0.8895 (m-30) cc_final: 0.8585 (m-30) REVERT: G 1014 GLU cc_start: 0.8202 (tm-30) cc_final: 0.7969 (tm-30) REVERT: G 1034 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8822 (mm-30) REVERT: G 1087 MET cc_start: 0.3842 (tpt) cc_final: 0.3183 (tpt) REVERT: G 1101 MET cc_start: 0.9156 (mmm) cc_final: 0.8523 (mmm) REVERT: G 1197 GLN cc_start: 0.9105 (OUTLIER) cc_final: 0.8732 (mt0) REVERT: H 254 ARG cc_start: 0.8955 (tpt-90) cc_final: 0.8161 (mmm-85) REVERT: H 343 THR cc_start: 0.9333 (m) cc_final: 0.8865 (p) REVERT: H 353 MET cc_start: 0.9266 (mpp) cc_final: 0.8989 (mpp) REVERT: H 398 ASP cc_start: 0.8375 (t70) cc_final: 0.8142 (t70) REVERT: H 439 MET cc_start: 0.9479 (mmp) cc_final: 0.9181 (mmp) REVERT: H 464 ARG cc_start: 0.4825 (mmt180) cc_final: 0.4143 (mmt180) REVERT: H 478 GLU cc_start: 0.8900 (mt-10) cc_final: 0.8510 (mt-10) REVERT: H 502 ASN cc_start: 0.8013 (m110) cc_final: 0.7560 (m-40) REVERT: H 552 ASP cc_start: 0.8728 (t0) cc_final: 0.8239 (t0) REVERT: H 555 ILE cc_start: 0.9433 (mm) cc_final: 0.9216 (mm) REVERT: H 588 PHE cc_start: 0.7547 (t80) cc_final: 0.5954 (t80) REVERT: H 592 ARG cc_start: 0.8554 (mtt-85) cc_final: 0.7995 (mtt-85) REVERT: H 609 ASP cc_start: 0.8756 (t70) cc_final: 0.8403 (t70) REVERT: H 738 VAL cc_start: 0.9795 (OUTLIER) cc_final: 0.9525 (p) REVERT: H 922 MET cc_start: 0.9427 (tmm) cc_final: 0.9137 (tmm) REVERT: H 985 GLU cc_start: 0.8201 (mp0) cc_final: 0.7844 (mp0) REVERT: H 1101 MET cc_start: 0.8106 (mtm) cc_final: 0.7456 (pmm) REVERT: H 1147 MET cc_start: 0.8856 (ttp) cc_final: 0.8550 (ttp) REVERT: H 1203 GLU cc_start: 0.8372 (pt0) cc_final: 0.8151 (pt0) REVERT: H 1206 ASP cc_start: 0.8712 (t0) cc_final: 0.8329 (t0) REVERT: i 53 TYR cc_start: 0.8147 (t80) cc_final: 0.7754 (t80) REVERT: i 132 GLU cc_start: 0.8963 (tt0) cc_final: 0.8685 (tt0) REVERT: i 147 GLN cc_start: 0.9085 (tm-30) cc_final: 0.8726 (tm-30) REVERT: i 150 MET cc_start: 0.8983 (tpp) cc_final: 0.8731 (tpp) REVERT: I 218 ARG cc_start: 0.8686 (mtm-85) cc_final: 0.8283 (mtm-85) REVERT: I 319 ASP cc_start: 0.8073 (t70) cc_final: 0.7685 (t0) REVERT: I 353 MET cc_start: 0.9384 (mpp) cc_final: 0.9104 (mmt) REVERT: I 466 MET cc_start: 0.9141 (tmm) cc_final: 0.8783 (tmm) REVERT: I 485 GLU cc_start: 0.8834 (tt0) cc_final: 0.8464 (tt0) REVERT: I 544 GLN cc_start: 0.9303 (tm-30) cc_final: 0.8777 (tm-30) REVERT: I 922 MET cc_start: 0.9576 (tmm) cc_final: 0.9342 (tmm) REVERT: I 946 ASP cc_start: 0.8741 (m-30) cc_final: 0.8438 (m-30) REVERT: I 948 TYR cc_start: 0.8527 (m-10) cc_final: 0.8248 (m-10) REVERT: I 982 MET cc_start: 0.9029 (tmm) cc_final: 0.8787 (tmm) REVERT: I 1246 GLN cc_start: 0.8938 (mt0) cc_final: 0.8576 (mt0) REVERT: J 222 GLU cc_start: 0.7688 (tp30) cc_final: 0.7239 (tp30) REVERT: J 446 GLU cc_start: 0.8387 (mm-30) cc_final: 0.7817 (mm-30) REVERT: J 464 ARG cc_start: 0.4438 (mmt180) cc_final: 0.3641 (mmt-90) REVERT: J 478 GLU cc_start: 0.8774 (mt-10) cc_final: 0.8506 (mt-10) REVERT: J 581 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9079 (mm) REVERT: J 592 ARG cc_start: 0.9274 (mpt-90) cc_final: 0.8886 (mmt90) REVERT: J 609 ASP cc_start: 0.9257 (t0) cc_final: 0.9024 (t0) REVERT: J 660 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7949 (mt-10) REVERT: J 908 MET cc_start: 0.8802 (ttp) cc_final: 0.8412 (ttp) REVERT: J 909 TYR cc_start: 0.7968 (m-80) cc_final: 0.7192 (m-80) REVERT: J 922 MET cc_start: 0.9489 (tmm) cc_final: 0.8877 (tmm) REVERT: J 985 GLU cc_start: 0.8139 (mp0) cc_final: 0.7938 (mp0) REVERT: J 1014 GLU cc_start: 0.4845 (tp30) cc_final: 0.3995 (tp30) REVERT: J 1080 ASP cc_start: 0.8511 (p0) cc_final: 0.8195 (p0) REVERT: J 1155 GLN cc_start: 0.8154 (mp10) cc_final: 0.7619 (mp10) REVERT: k 99 LYS cc_start: 0.9135 (ttmm) cc_final: 0.8768 (mttm) REVERT: k 101 GLU cc_start: 0.8559 (mt-10) cc_final: 0.7621 (mp0) REVERT: k 147 GLN cc_start: 0.8758 (tm-30) cc_final: 0.8511 (tm-30) REVERT: K 319 ASP cc_start: 0.8567 (t0) cc_final: 0.8064 (t0) REVERT: K 353 MET cc_start: 0.9195 (mpp) cc_final: 0.8345 (mpp) REVERT: K 354 PHE cc_start: 0.9347 (m-80) cc_final: 0.8877 (m-80) REVERT: K 425 SER cc_start: 0.9543 (m) cc_final: 0.9343 (p) REVERT: K 1087 MET cc_start: 0.3530 (tpt) cc_final: 0.3130 (tpt) REVERT: K 1093 MET cc_start: 0.8954 (mmt) cc_final: 0.8272 (mmm) REVERT: K 1203 GLU cc_start: 0.8289 (pt0) cc_final: 0.8038 (pm20) REVERT: K 1262 TYR cc_start: 0.9339 (m-10) cc_final: 0.8571 (m-10) REVERT: L 263 CYS cc_start: 0.7915 (t) cc_final: 0.7428 (t) REVERT: L 272 VAL cc_start: 0.9111 (t) cc_final: 0.8889 (m) REVERT: L 401 LYS cc_start: 0.9355 (pttp) cc_final: 0.9130 (pttp) REVERT: L 464 ARG cc_start: 0.4180 (mmt180) cc_final: 0.3414 (mtt-85) REVERT: L 533 GLN cc_start: 0.8942 (tm-30) cc_final: 0.8700 (tm-30) REVERT: L 609 ASP cc_start: 0.8851 (t70) cc_final: 0.8502 (t70) REVERT: L 660 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7375 (tt0) REVERT: L 720 ARG cc_start: 0.6476 (mtt90) cc_final: 0.5731 (mtt180) REVERT: L 1197 GLN cc_start: 0.8748 (mt0) cc_final: 0.8500 (mm110) REVERT: M 401 LYS cc_start: 0.8621 (OUTLIER) cc_final: 0.8253 (pttm) REVERT: M 478 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8777 (mt-10) REVERT: M 926 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8531 (mm-30) REVERT: M 1169 GLU cc_start: 0.8657 (mp0) cc_final: 0.8154 (mp0) REVERT: M 1263 GLU cc_start: 0.6870 (tp30) cc_final: 0.6554 (tp30) outliers start: 411 outliers final: 368 residues processed: 2701 average time/residue: 0.9450 time to fit residues: 4439.8758 Evaluate side-chains 2897 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 2520 time to evaluate : 9.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 72 SER Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 138 THR Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 257 MET Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 557 MET Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 600 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 649 ARG Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 62 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain B residue 1102 THR Chi-restraints excluded: chain B residue 1129 LEU Chi-restraints excluded: chain D residue 298 GLU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 329 GLU Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 480 GLU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 554 THR Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 855 ASP Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 912 THR Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1047 ILE Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain D residue 1272 MET Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 95 HIS Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain E residue 339 LEU Chi-restraints excluded: chain E residue 340 ASN Chi-restraints excluded: chain E residue 361 MET Chi-restraints excluded: chain E residue 364 GLU Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 439 MET Chi-restraints excluded: chain E residue 519 ILE Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 546 ILE Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 809 MET Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 969 VAL Chi-restraints excluded: chain E residue 1030 VAL Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1185 SER Chi-restraints excluded: chain E residue 1197 GLN Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain E residue 1250 VAL Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain F residue 472 MET Chi-restraints excluded: chain F residue 585 ASN Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 604 VAL Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 739 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1064 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain g residue 162 VAL Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 375 HIS Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 546 ILE Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 697 ILE Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 809 MET Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1141 MET Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1197 GLN Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1255 ASN Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 251 ASP Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 423 VAL Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 522 ILE Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 638 LEU Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 738 VAL Chi-restraints excluded: chain H residue 743 ILE Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 989 SER Chi-restraints excluded: chain H residue 1010 ASN Chi-restraints excluded: chain H residue 1027 THR Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain H residue 1267 ILE Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 59 ILE Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 103 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 469 LEU Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 546 ILE Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 604 VAL Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 631 ILE Chi-restraints excluded: chain I residue 668 ILE Chi-restraints excluded: chain I residue 803 ILE Chi-restraints excluded: chain I residue 809 MET Chi-restraints excluded: chain I residue 845 THR Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1030 VAL Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1236 THR Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain I residue 1268 THR Chi-restraints excluded: chain J residue 249 HIS Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 441 ASN Chi-restraints excluded: chain J residue 480 GLU Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 530 THR Chi-restraints excluded: chain J residue 539 ILE Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 542 LEU Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 595 LEU Chi-restraints excluded: chain J residue 615 LYS Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 888 SER Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1105 GLU Chi-restraints excluded: chain J residue 1163 THR Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1200 ILE Chi-restraints excluded: chain J residue 1206 ASP Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 59 ILE Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 74 LYS Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 92 VAL Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 322 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 543 LEU Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 638 LEU Chi-restraints excluded: chain K residue 754 THR Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 809 MET Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 845 THR Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1024 VAL Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1097 GLU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 366 VAL Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 423 VAL Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 660 GLU Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 851 ARG Chi-restraints excluded: chain L residue 888 SER Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 935 VAL Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1045 ILE Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain L residue 1247 LEU Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain m residue 87 THR Chi-restraints excluded: chain m residue 99 LYS Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 152 THR Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 546 ILE Chi-restraints excluded: chain M residue 595 LEU Chi-restraints excluded: chain M residue 702 LEU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 768 VAL Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 845 THR Chi-restraints excluded: chain M residue 858 THR Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 982 MET Chi-restraints excluded: chain M residue 1024 VAL Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1114 LEU Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1185 SER Chi-restraints excluded: chain M residue 1216 SER Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 1269 optimal weight: 8.9990 chunk 148 optimal weight: 2.9990 chunk 750 optimal weight: 10.0000 chunk 961 optimal weight: 0.0030 chunk 745 optimal weight: 6.9990 chunk 1108 optimal weight: 10.0000 chunk 735 optimal weight: 6.9990 chunk 1311 optimal weight: 3.9990 chunk 820 optimal weight: 9.9990 chunk 799 optimal weight: 6.9990 chunk 605 optimal weight: 4.9990 overall best weight: 3.7998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1118 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1025 GLN ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 759 ASN F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 537 GLN i 63 GLN ** i 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 763 ASN ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 569 GLN ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 246 GLN ** M 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6766 moved from start: 0.1981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 115371 Z= 0.174 Angle : 0.450 8.968 158994 Z= 0.224 Chirality : 0.039 0.164 18351 Planarity : 0.003 0.079 19421 Dihedral : 7.579 81.730 18887 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 25.61 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.58 % Favored : 96.39 % Rotamer: Outliers : 2.91 % Allowed : 14.20 % Favored : 82.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 1.15 (0.08), residues: 13308 helix: 2.38 (0.08), residues: 4941 sheet: -0.78 (0.13), residues: 1473 loop : -0.02 (0.08), residues: 6894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP B 835 HIS 0.004 0.001 HIS M 375 PHE 0.013 0.001 PHE D 434 TYR 0.010 0.001 TYR I 901 ARG 0.004 0.000 ARG B1043 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2982 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 2640 time to evaluate : 8.870 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: A 45 ASP cc_start: 0.9219 (m-30) cc_final: 0.8956 (m-30) REVERT: A 61 ASP cc_start: 0.9261 (m-30) cc_final: 0.8874 (m-30) REVERT: A 114 LYS cc_start: 0.8572 (mmmt) cc_final: 0.8336 (mmmt) REVERT: A 262 ARG cc_start: 0.7779 (tpm170) cc_final: 0.7453 (tpm170) REVERT: A 330 MET cc_start: 0.9437 (tmm) cc_final: 0.9020 (tmm) REVERT: A 462 GLU cc_start: 0.9329 (mm-30) cc_final: 0.9024 (mm-30) REVERT: A 494 GLN cc_start: 0.9046 (mp10) cc_final: 0.8700 (mp10) REVERT: A 513 LYS cc_start: 0.9024 (mtmm) cc_final: 0.8780 (mtmm) REVERT: A 516 ASP cc_start: 0.9147 (m-30) cc_final: 0.8880 (m-30) REVERT: A 533 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8508 (mt-10) REVERT: A 559 ARG cc_start: 0.7045 (tmt170) cc_final: 0.6777 (tmt170) REVERT: A 566 GLU cc_start: 0.8922 (mp0) cc_final: 0.8149 (mp0) REVERT: A 577 LYS cc_start: 0.9087 (mtmm) cc_final: 0.8884 (mttp) REVERT: A 578 MET cc_start: 0.9222 (ttm) cc_final: 0.8976 (ttm) REVERT: A 593 ARG cc_start: 0.9146 (ttm110) cc_final: 0.8895 (mtm-85) REVERT: A 617 GLU cc_start: 0.8112 (tp30) cc_final: 0.7736 (tp30) REVERT: B 41 ASP cc_start: 0.9223 (t70) cc_final: 0.8759 (t70) REVERT: B 79 ASN cc_start: 0.9094 (t0) cc_final: 0.8807 (t0) REVERT: B 122 ARG cc_start: 0.9002 (mtm-85) cc_final: 0.8790 (mtm-85) REVERT: B 162 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8430 (tp30) REVERT: B 177 GLU cc_start: 0.9157 (mm-30) cc_final: 0.8925 (mm-30) REVERT: B 192 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8470 (mm-30) REVERT: B 208 LEU cc_start: 0.9411 (mt) cc_final: 0.9200 (mt) REVERT: B 441 ARG cc_start: 0.9016 (mtm110) cc_final: 0.8733 (tmm-80) REVERT: B 444 ASP cc_start: 0.8874 (t70) cc_final: 0.8623 (t70) REVERT: B 547 ASP cc_start: 0.8404 (m-30) cc_final: 0.8144 (m-30) REVERT: B 636 ARG cc_start: 0.8823 (ttp-110) cc_final: 0.8587 (ttp-110) REVERT: B 644 MET cc_start: 0.8909 (mpp) cc_final: 0.8521 (mpp) REVERT: B 700 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8819 (tm-30) REVERT: B 717 LEU cc_start: 0.9433 (mm) cc_final: 0.9008 (mm) REVERT: B 846 CYS cc_start: 0.9310 (m) cc_final: 0.8998 (m) REVERT: B 934 ARG cc_start: 0.8983 (mmm-85) cc_final: 0.8297 (tpp80) REVERT: B 941 LYS cc_start: 0.9473 (mmmt) cc_final: 0.8943 (mmmm) REVERT: B 964 ARG cc_start: 0.8894 (ttt180) cc_final: 0.8666 (ttm170) REVERT: D 319 ASP cc_start: 0.9097 (t70) cc_final: 0.8644 (t0) REVERT: D 353 MET cc_start: 0.9351 (mpp) cc_final: 0.8627 (mpp) REVERT: D 398 ASP cc_start: 0.8349 (t70) cc_final: 0.7859 (t70) REVERT: D 446 GLU cc_start: 0.8734 (tp30) cc_final: 0.8190 (mm-30) REVERT: D 464 ARG cc_start: 0.3962 (mmt180) cc_final: 0.3046 (mmt180) REVERT: D 472 MET cc_start: 0.9108 (mtp) cc_final: 0.8364 (ttm) REVERT: D 502 ASN cc_start: 0.8548 (m-40) cc_final: 0.8058 (m110) REVERT: D 533 GLN cc_start: 0.8865 (tm-30) cc_final: 0.8488 (tm-30) REVERT: D 609 ASP cc_start: 0.8933 (t70) cc_final: 0.8485 (t70) REVERT: D 737 GLU cc_start: 0.8485 (mt-10) cc_final: 0.8222 (mt-10) REVERT: D 746 GLN cc_start: 0.8370 (tm-30) cc_final: 0.8082 (tm-30) REVERT: D 909 TYR cc_start: 0.7568 (m-80) cc_final: 0.6156 (m-80) REVERT: D 921 ASP cc_start: 0.8658 (m-30) cc_final: 0.8437 (m-30) REVERT: D 1014 GLU cc_start: 0.5213 (mm-30) cc_final: 0.4867 (mm-30) REVERT: D 1093 MET cc_start: 0.8939 (mtm) cc_final: 0.8539 (mtp) REVERT: e 93 ASN cc_start: 0.8132 (t0) cc_final: 0.7824 (t0) REVERT: e 100 ASP cc_start: 0.8872 (m-30) cc_final: 0.8528 (m-30) REVERT: e 117 LYS cc_start: 0.7921 (ttmm) cc_final: 0.7642 (ttmm) REVERT: e 138 ASN cc_start: 0.9267 (t0) cc_final: 0.8945 (t0) REVERT: E 324 MET cc_start: 0.8436 (mmm) cc_final: 0.7828 (mmm) REVERT: E 446 GLU cc_start: 0.8306 (mm-30) cc_final: 0.8069 (mm-30) REVERT: E 478 GLU cc_start: 0.9111 (mt-10) cc_final: 0.8616 (mt-10) REVERT: E 544 GLN cc_start: 0.9290 (tm-30) cc_final: 0.8966 (tm-30) REVERT: E 576 SER cc_start: 0.9511 (t) cc_final: 0.9290 (p) REVERT: E 641 ASP cc_start: 0.9286 (t0) cc_final: 0.8980 (t0) REVERT: E 738 VAL cc_start: 0.9387 (t) cc_final: 0.8967 (p) REVERT: E 798 ASP cc_start: 0.8558 (m-30) cc_final: 0.8163 (m-30) REVERT: E 1088 ASN cc_start: 0.9341 (m-40) cc_final: 0.9063 (m-40) REVERT: E 1168 GLU cc_start: 0.8808 (mm-30) cc_final: 0.8491 (mm-30) REVERT: E 1272 MET cc_start: 0.7814 (mtp) cc_final: 0.7429 (mtp) REVERT: F 234 GLN cc_start: 0.8415 (OUTLIER) cc_final: 0.7708 (mp10) REVERT: F 364 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8601 (mt-10) REVERT: F 464 ARG cc_start: 0.4220 (mmt180) cc_final: 0.3403 (mmt180) REVERT: F 478 GLU cc_start: 0.8946 (mt-10) cc_final: 0.8263 (mt-10) REVERT: F 502 ASN cc_start: 0.8249 (m-40) cc_final: 0.7623 (m110) REVERT: F 628 ASP cc_start: 0.9093 (m-30) cc_final: 0.8564 (m-30) REVERT: F 806 MET cc_start: 0.9130 (mmm) cc_final: 0.8315 (mmm) REVERT: F 846 MET cc_start: 0.8833 (tmm) cc_final: 0.8357 (tmm) REVERT: F 890 LYS cc_start: 0.9044 (ttpp) cc_final: 0.8795 (tttm) REVERT: F 922 MET cc_start: 0.9411 (tmm) cc_final: 0.9169 (tmm) REVERT: F 989 SER cc_start: 0.8840 (m) cc_final: 0.8469 (p) REVERT: F 1014 GLU cc_start: 0.5628 (mm-30) cc_final: 0.5196 (mm-30) REVERT: F 1064 ASP cc_start: 0.8355 (OUTLIER) cc_final: 0.8074 (p0) REVERT: F 1203 GLU cc_start: 0.8265 (pt0) cc_final: 0.8038 (pm20) REVERT: F 1230 GLU cc_start: 0.9047 (pm20) cc_final: 0.8796 (pm20) REVERT: g 68 SER cc_start: 0.9405 (m) cc_final: 0.9137 (p) REVERT: g 99 LYS cc_start: 0.9061 (mmtm) cc_final: 0.8747 (mmtm) REVERT: g 147 GLN cc_start: 0.8656 (tm-30) cc_final: 0.8311 (tm-30) REVERT: G 319 ASP cc_start: 0.8800 (t0) cc_final: 0.8200 (t0) REVERT: G 334 LEU cc_start: 0.9495 (mt) cc_final: 0.9134 (mp) REVERT: G 347 ARG cc_start: 0.8773 (ptp-170) cc_final: 0.8542 (ptp-170) REVERT: G 552 ASP cc_start: 0.9017 (t0) cc_final: 0.8564 (t70) REVERT: G 624 GLU cc_start: 0.7104 (tm-30) cc_final: 0.6690 (tm-30) REVERT: G 720 ARG cc_start: 0.8676 (mtp-110) cc_final: 0.8280 (ttm-80) REVERT: G 981 ASP cc_start: 0.8889 (m-30) cc_final: 0.8573 (m-30) REVERT: G 1014 GLU cc_start: 0.8198 (tm-30) cc_final: 0.7965 (tm-30) REVERT: G 1034 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8811 (mm-30) REVERT: G 1087 MET cc_start: 0.3880 (tpt) cc_final: 0.3172 (tpt) REVERT: G 1101 MET cc_start: 0.9169 (mmm) cc_final: 0.8527 (mmm) REVERT: H 343 THR cc_start: 0.9328 (m) cc_final: 0.8870 (p) REVERT: H 353 MET cc_start: 0.9247 (mpp) cc_final: 0.8982 (mpp) REVERT: H 398 ASP cc_start: 0.8350 (t70) cc_final: 0.8126 (t70) REVERT: H 464 ARG cc_start: 0.4898 (mmt180) cc_final: 0.4319 (mmt180) REVERT: H 478 GLU cc_start: 0.8880 (mt-10) cc_final: 0.8462 (mt-10) REVERT: H 502 ASN cc_start: 0.7865 (m110) cc_final: 0.7433 (m-40) REVERT: H 552 ASP cc_start: 0.8713 (t0) cc_final: 0.8237 (t0) REVERT: H 555 ILE cc_start: 0.9373 (mm) cc_final: 0.9162 (mm) REVERT: H 588 PHE cc_start: 0.7490 (t80) cc_final: 0.6937 (t80) REVERT: H 609 ASP cc_start: 0.8724 (t70) cc_final: 0.8367 (t70) REVERT: H 746 GLN cc_start: 0.7958 (tm-30) cc_final: 0.7326 (tm-30) REVERT: H 922 MET cc_start: 0.9422 (tmm) cc_final: 0.9117 (tmm) REVERT: H 985 GLU cc_start: 0.8172 (mp0) cc_final: 0.7796 (mp0) REVERT: H 1093 MET cc_start: 0.8760 (mtp) cc_final: 0.8300 (mtp) REVERT: H 1101 MET cc_start: 0.8140 (mtm) cc_final: 0.7436 (pmm) REVERT: H 1203 GLU cc_start: 0.8344 (pt0) cc_final: 0.8131 (pt0) REVERT: H 1206 ASP cc_start: 0.8684 (t0) cc_final: 0.8310 (t0) REVERT: H 1246 GLN cc_start: 0.8170 (mp10) cc_final: 0.7911 (mp10) REVERT: i 99 LYS cc_start: 0.9123 (mttm) cc_final: 0.8918 (mttp) REVERT: i 132 GLU cc_start: 0.8977 (tt0) cc_final: 0.8680 (tt0) REVERT: i 147 GLN cc_start: 0.9087 (tm-30) cc_final: 0.8700 (tm-30) REVERT: i 150 MET cc_start: 0.8934 (tpp) cc_final: 0.8697 (tpp) REVERT: I 218 ARG cc_start: 0.8643 (mtm-85) cc_final: 0.8325 (mtm-85) REVERT: I 324 MET cc_start: 0.8551 (mmm) cc_final: 0.8199 (mmm) REVERT: I 353 MET cc_start: 0.9378 (mpp) cc_final: 0.9072 (mmt) REVERT: I 466 MET cc_start: 0.9111 (tmm) cc_final: 0.8693 (tmm) REVERT: I 485 GLU cc_start: 0.8796 (tt0) cc_final: 0.8415 (tt0) REVERT: I 946 ASP cc_start: 0.8728 (m-30) cc_final: 0.8430 (m-30) REVERT: I 948 TYR cc_start: 0.8495 (m-10) cc_final: 0.8218 (m-10) REVERT: I 982 MET cc_start: 0.9039 (tmm) cc_final: 0.8774 (tmm) REVERT: I 1246 GLN cc_start: 0.8879 (mt0) cc_final: 0.8161 (mt0) REVERT: J 222 GLU cc_start: 0.7724 (tp30) cc_final: 0.7273 (tp30) REVERT: J 446 GLU cc_start: 0.8423 (mm-30) cc_final: 0.7799 (mm-30) REVERT: J 464 ARG cc_start: 0.4241 (mmt180) cc_final: 0.3427 (mmt-90) REVERT: J 478 GLU cc_start: 0.8747 (mt-10) cc_final: 0.8464 (mt-10) REVERT: J 581 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.9098 (mm) REVERT: J 592 ARG cc_start: 0.9257 (mpt-90) cc_final: 0.8869 (mmt90) REVERT: J 609 ASP cc_start: 0.9256 (t0) cc_final: 0.9020 (t0) REVERT: J 660 GLU cc_start: 0.8196 (mt-10) cc_final: 0.7957 (mt-10) REVERT: J 908 MET cc_start: 0.8774 (ttp) cc_final: 0.8404 (ttp) REVERT: J 909 TYR cc_start: 0.8150 (m-80) cc_final: 0.7373 (m-80) REVERT: J 922 MET cc_start: 0.9507 (tmm) cc_final: 0.8883 (tmm) REVERT: J 985 GLU cc_start: 0.8103 (mp0) cc_final: 0.7862 (mp0) REVERT: J 1014 GLU cc_start: 0.4860 (tp30) cc_final: 0.3784 (mm-30) REVERT: J 1034 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8387 (mm-30) REVERT: J 1080 ASP cc_start: 0.8525 (p0) cc_final: 0.8217 (p0) REVERT: J 1155 GLN cc_start: 0.8125 (mp10) cc_final: 0.7587 (mp10) REVERT: k 99 LYS cc_start: 0.9117 (ttmm) cc_final: 0.8733 (mttm) REVERT: k 101 GLU cc_start: 0.8545 (mt-10) cc_final: 0.7594 (mp0) REVERT: k 147 GLN cc_start: 0.8771 (tm-30) cc_final: 0.8516 (tm-30) REVERT: K 319 ASP cc_start: 0.8515 (t0) cc_final: 0.7994 (t0) REVERT: K 353 MET cc_start: 0.9200 (mpp) cc_final: 0.8328 (mpp) REVERT: K 354 PHE cc_start: 0.9341 (m-80) cc_final: 0.8879 (m-80) REVERT: K 425 SER cc_start: 0.9543 (m) cc_final: 0.9341 (p) REVERT: K 921 ASP cc_start: 0.8938 (m-30) cc_final: 0.8660 (m-30) REVERT: K 1093 MET cc_start: 0.8939 (mmt) cc_final: 0.8244 (mmm) REVERT: K 1203 GLU cc_start: 0.8200 (pt0) cc_final: 0.7943 (pm20) REVERT: K 1262 TYR cc_start: 0.9346 (m-10) cc_final: 0.8634 (m-10) REVERT: K 1272 MET cc_start: 0.7676 (mtp) cc_final: 0.7150 (mtp) REVERT: L 263 CYS cc_start: 0.7907 (t) cc_final: 0.7451 (t) REVERT: L 272 VAL cc_start: 0.9122 (t) cc_final: 0.8901 (m) REVERT: L 398 ASP cc_start: 0.8285 (t0) cc_final: 0.7801 (t0) REVERT: L 401 LYS cc_start: 0.9339 (pttp) cc_final: 0.8931 (pttp) REVERT: L 464 ARG cc_start: 0.4293 (mmt180) cc_final: 0.3499 (mtt-85) REVERT: L 533 GLN cc_start: 0.8897 (tm-30) cc_final: 0.8630 (tm-30) REVERT: L 609 ASP cc_start: 0.8844 (t70) cc_final: 0.8495 (t70) REVERT: L 660 GLU cc_start: 0.7778 (OUTLIER) cc_final: 0.7335 (tt0) REVERT: L 720 ARG cc_start: 0.6427 (mtt90) cc_final: 0.5739 (mtt180) REVERT: L 1197 GLN cc_start: 0.8722 (mt0) cc_final: 0.8499 (mm110) REVERT: M 401 LYS cc_start: 0.8605 (OUTLIER) cc_final: 0.8222 (pttm) REVERT: M 478 GLU cc_start: 0.9172 (mt-10) cc_final: 0.8803 (mt-10) REVERT: M 537 GLN cc_start: 0.9046 (tp40) cc_final: 0.8814 (tp40) REVERT: M 665 ASP cc_start: 0.8135 (p0) cc_final: 0.7386 (p0) REVERT: M 686 ARG cc_start: 0.8412 (ttp-110) cc_final: 0.8005 (ttp-110) REVERT: M 926 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8534 (mm-30) REVERT: M 1093 MET cc_start: 0.9004 (mtm) cc_final: 0.8427 (mmt) REVERT: M 1169 GLU cc_start: 0.8678 (mp0) cc_final: 0.8186 (mp0) REVERT: M 1263 GLU cc_start: 0.6806 (tp30) cc_final: 0.6477 (tp30) outliers start: 342 outliers final: 301 residues processed: 2754 average time/residue: 0.9507 time to fit residues: 4563.4463 Evaluate side-chains 2897 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 307 poor density : 2590 time to evaluate : 8.841 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 557 MET Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 270 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 800 ILE Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain B residue 1102 THR Chi-restraints excluded: chain B residue 1129 LEU Chi-restraints excluded: chain D residue 298 GLU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1047 ILE Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 95 HIS Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain E residue 340 ASN Chi-restraints excluded: chain E residue 344 LEU Chi-restraints excluded: chain E residue 361 MET Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 439 MET Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 969 VAL Chi-restraints excluded: chain E residue 1030 VAL Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1114 LEU Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1185 SER Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 234 GLN Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain F residue 472 MET Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1064 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 375 HIS Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 556 ILE Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1064 ASP Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1141 MET Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1268 THR Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 251 ASP Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 522 ILE Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 989 SER Chi-restraints excluded: chain H residue 1027 THR Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 469 LEU Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 546 ILE Chi-restraints excluded: chain I residue 562 THR Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 631 ILE Chi-restraints excluded: chain I residue 668 ILE Chi-restraints excluded: chain I residue 845 THR Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain J residue 249 HIS Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 542 LEU Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 595 LEU Chi-restraints excluded: chain J residue 615 LYS Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 888 SER Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1163 THR Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1200 ILE Chi-restraints excluded: chain J residue 1206 ASP Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 59 ILE Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 77 ASP Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 92 VAL Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 322 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 543 LEU Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 655 MET Chi-restraints excluded: chain K residue 754 THR Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 809 MET Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 845 THR Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1097 GLU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 660 GLU Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 888 SER Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain m residue 99 LYS Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 133 LEU Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 452 GLU Chi-restraints excluded: chain M residue 546 ILE Chi-restraints excluded: chain M residue 595 LEU Chi-restraints excluded: chain M residue 702 LEU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 845 THR Chi-restraints excluded: chain M residue 858 THR Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 1024 VAL Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1114 LEU Chi-restraints excluded: chain M residue 1123 ASN Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1185 SER Chi-restraints excluded: chain M residue 1216 SER Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 811 optimal weight: 10.0000 chunk 523 optimal weight: 7.9990 chunk 783 optimal weight: 7.9990 chunk 395 optimal weight: 3.9990 chunk 257 optimal weight: 20.0000 chunk 254 optimal weight: 7.9990 chunk 833 optimal weight: 10.0000 chunk 893 optimal weight: 6.9990 chunk 648 optimal weight: 40.0000 chunk 122 optimal weight: 10.0000 chunk 1031 optimal weight: 6.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 129 GLN ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS ** B 972 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 382 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1118 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 569 GLN ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 537 GLN ** H 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 86 ASN ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 746 GLN ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 763 ASN ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 307 HIS ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6792 moved from start: 0.2024 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 115371 Z= 0.283 Angle : 0.496 10.656 158994 Z= 0.247 Chirality : 0.040 0.139 18351 Planarity : 0.003 0.079 19421 Dihedral : 7.614 80.435 18887 Min Nonbonded Distance : 1.918 Molprobity Statistics. All-atom Clashscore : 26.94 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.59 % Favored : 95.39 % Rotamer: Outliers : 3.29 % Allowed : 14.29 % Favored : 82.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: 1.06 (0.08), residues: 13308 helix: 2.27 (0.08), residues: 4948 sheet: -0.80 (0.13), residues: 1472 loop : -0.07 (0.08), residues: 6888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 890 HIS 0.004 0.001 HIS M 375 PHE 0.014 0.001 PHE D 434 TYR 0.023 0.001 TYR G1151 ARG 0.005 0.000 ARG B1043 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2926 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 2539 time to evaluate : 8.907 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: A 45 ASP cc_start: 0.9231 (m-30) cc_final: 0.8972 (m-30) REVERT: A 61 ASP cc_start: 0.9259 (m-30) cc_final: 0.8878 (m-30) REVERT: A 256 ASP cc_start: 0.8714 (m-30) cc_final: 0.8067 (m-30) REVERT: A 262 ARG cc_start: 0.7773 (tpm170) cc_final: 0.7455 (tpm170) REVERT: A 334 GLU cc_start: 0.8755 (tp30) cc_final: 0.8004 (tp30) REVERT: A 462 GLU cc_start: 0.9345 (mm-30) cc_final: 0.9056 (mm-30) REVERT: A 494 GLN cc_start: 0.9066 (mp10) cc_final: 0.8753 (mp10) REVERT: A 513 LYS cc_start: 0.9020 (mtmm) cc_final: 0.8733 (mtmm) REVERT: A 516 ASP cc_start: 0.9155 (m-30) cc_final: 0.8893 (m-30) REVERT: A 533 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8512 (mt-10) REVERT: A 559 ARG cc_start: 0.7048 (tmt170) cc_final: 0.6798 (tmt170) REVERT: A 566 GLU cc_start: 0.8969 (mp0) cc_final: 0.8244 (mp0) REVERT: A 578 MET cc_start: 0.9228 (ttm) cc_final: 0.8984 (ttm) REVERT: A 617 GLU cc_start: 0.8178 (tp30) cc_final: 0.7804 (tp30) REVERT: B 28 GLU cc_start: 0.9120 (OUTLIER) cc_final: 0.8788 (mp0) REVERT: B 41 ASP cc_start: 0.9174 (t70) cc_final: 0.8835 (t70) REVERT: B 79 ASN cc_start: 0.9092 (t0) cc_final: 0.8808 (t0) REVERT: B 162 GLU cc_start: 0.8727 (OUTLIER) cc_final: 0.8449 (tp30) REVERT: B 177 GLU cc_start: 0.9165 (mm-30) cc_final: 0.8936 (mm-30) REVERT: B 208 LEU cc_start: 0.9391 (mt) cc_final: 0.9161 (mt) REVERT: B 441 ARG cc_start: 0.9011 (mtm110) cc_final: 0.8742 (tmm-80) REVERT: B 444 ASP cc_start: 0.8862 (t70) cc_final: 0.8626 (t70) REVERT: B 467 ARG cc_start: 0.9055 (mtm110) cc_final: 0.8505 (mtm-85) REVERT: B 524 ARG cc_start: 0.8927 (ptt-90) cc_final: 0.8683 (ptt90) REVERT: B 547 ASP cc_start: 0.8472 (m-30) cc_final: 0.8222 (m-30) REVERT: B 644 MET cc_start: 0.8913 (mpp) cc_final: 0.8524 (mpp) REVERT: B 700 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8840 (tm-30) REVERT: B 717 LEU cc_start: 0.9443 (mm) cc_final: 0.9012 (mm) REVERT: B 846 CYS cc_start: 0.9339 (m) cc_final: 0.9055 (m) REVERT: B 934 ARG cc_start: 0.8995 (mmm-85) cc_final: 0.8319 (tpp80) REVERT: B 941 LYS cc_start: 0.9474 (mmmt) cc_final: 0.8944 (mmmm) REVERT: B 964 ARG cc_start: 0.8905 (ttt180) cc_final: 0.8654 (ttm170) REVERT: D 319 ASP cc_start: 0.9123 (t70) cc_final: 0.8682 (t0) REVERT: D 353 MET cc_start: 0.9338 (mpp) cc_final: 0.8598 (mpp) REVERT: D 398 ASP cc_start: 0.8416 (t70) cc_final: 0.7937 (t70) REVERT: D 464 ARG cc_start: 0.4071 (mmt180) cc_final: 0.3288 (mmt180) REVERT: D 472 MET cc_start: 0.9129 (mtp) cc_final: 0.8383 (ttm) REVERT: D 502 ASN cc_start: 0.8567 (m-40) cc_final: 0.7918 (m110) REVERT: D 533 GLN cc_start: 0.8869 (tm-30) cc_final: 0.8490 (tm-30) REVERT: D 609 ASP cc_start: 0.8951 (t70) cc_final: 0.8509 (t70) REVERT: D 737 GLU cc_start: 0.8508 (mt-10) cc_final: 0.8260 (mt-10) REVERT: D 746 GLN cc_start: 0.8367 (tm-30) cc_final: 0.8038 (tm-30) REVERT: D 908 MET cc_start: 0.8682 (tmm) cc_final: 0.8431 (tmm) REVERT: D 1014 GLU cc_start: 0.5259 (mm-30) cc_final: 0.4777 (mm-30) REVERT: D 1093 MET cc_start: 0.8962 (mtm) cc_final: 0.8555 (mtp) REVERT: e 93 ASN cc_start: 0.8220 (t0) cc_final: 0.7891 (t0) REVERT: e 100 ASP cc_start: 0.8908 (m-30) cc_final: 0.8539 (m-30) REVERT: e 117 LYS cc_start: 0.7968 (ttmm) cc_final: 0.7674 (ttmm) REVERT: e 138 ASN cc_start: 0.9310 (t0) cc_final: 0.8985 (t0) REVERT: E 446 GLU cc_start: 0.8305 (mm-30) cc_final: 0.8070 (mm-30) REVERT: E 478 GLU cc_start: 0.9124 (mt-10) cc_final: 0.8636 (mt-10) REVERT: E 544 GLN cc_start: 0.9362 (tm-30) cc_final: 0.9023 (tm-30) REVERT: E 576 SER cc_start: 0.9511 (t) cc_final: 0.9292 (p) REVERT: E 641 ASP cc_start: 0.9297 (t0) cc_final: 0.8994 (t0) REVERT: E 798 ASP cc_start: 0.8588 (m-30) cc_final: 0.8202 (m-30) REVERT: E 1088 ASN cc_start: 0.9349 (m-40) cc_final: 0.9067 (m-40) REVERT: E 1168 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8510 (mm-30) REVERT: F 234 GLN cc_start: 0.8461 (OUTLIER) cc_final: 0.7758 (mp10) REVERT: F 364 GLU cc_start: 0.9007 (mt-10) cc_final: 0.8565 (mt-10) REVERT: F 464 ARG cc_start: 0.4041 (mmt180) cc_final: 0.3261 (mmt180) REVERT: F 478 GLU cc_start: 0.8979 (mt-10) cc_final: 0.8307 (mt-10) REVERT: F 537 GLN cc_start: 0.8730 (tm-30) cc_final: 0.8527 (tm-30) REVERT: F 628 ASP cc_start: 0.9107 (m-30) cc_final: 0.8590 (m-30) REVERT: F 806 MET cc_start: 0.9132 (mmm) cc_final: 0.8363 (mmt) REVERT: F 846 MET cc_start: 0.8858 (tmm) cc_final: 0.8363 (tmm) REVERT: F 890 LYS cc_start: 0.9053 (ttpp) cc_final: 0.8756 (ttpt) REVERT: F 922 MET cc_start: 0.9450 (tmm) cc_final: 0.9149 (tmm) REVERT: F 989 SER cc_start: 0.8926 (m) cc_final: 0.8559 (p) REVERT: F 1014 GLU cc_start: 0.5807 (mm-30) cc_final: 0.5051 (mm-30) REVERT: F 1064 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8093 (p0) REVERT: F 1203 GLU cc_start: 0.8338 (pt0) cc_final: 0.8110 (pm20) REVERT: F 1230 GLU cc_start: 0.9058 (pm20) cc_final: 0.8810 (pm20) REVERT: g 68 SER cc_start: 0.9437 (m) cc_final: 0.9165 (p) REVERT: g 99 LYS cc_start: 0.9124 (mmtm) cc_final: 0.8806 (mmtm) REVERT: g 147 GLN cc_start: 0.8651 (tm-30) cc_final: 0.8326 (tm-30) REVERT: G 319 ASP cc_start: 0.8803 (t0) cc_final: 0.8207 (t0) REVERT: G 347 ARG cc_start: 0.8778 (ptp-170) cc_final: 0.8526 (ptp-170) REVERT: G 624 GLU cc_start: 0.7180 (tm-30) cc_final: 0.6791 (tm-30) REVERT: G 720 ARG cc_start: 0.8693 (mtp-110) cc_final: 0.8293 (ttm-80) REVERT: G 981 ASP cc_start: 0.8889 (m-30) cc_final: 0.8553 (m-30) REVERT: G 1014 GLU cc_start: 0.8187 (tm-30) cc_final: 0.7976 (tm-30) REVERT: G 1029 GLU cc_start: 0.9093 (tm-30) cc_final: 0.8818 (tm-30) REVERT: G 1034 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8839 (mm-30) REVERT: G 1087 MET cc_start: 0.3717 (tpt) cc_final: 0.2982 (tpt) REVERT: G 1101 MET cc_start: 0.9153 (mmm) cc_final: 0.8530 (mmm) REVERT: G 1151 TYR cc_start: 0.9426 (p90) cc_final: 0.9226 (p90) REVERT: G 1197 GLN cc_start: 0.9110 (OUTLIER) cc_final: 0.8742 (mt0) REVERT: H 254 ARG cc_start: 0.8955 (tpt-90) cc_final: 0.8162 (mmm-85) REVERT: H 343 THR cc_start: 0.9333 (m) cc_final: 0.8871 (p) REVERT: H 353 MET cc_start: 0.9260 (mpp) cc_final: 0.8946 (mpp) REVERT: H 398 ASP cc_start: 0.8402 (t70) cc_final: 0.8164 (t70) REVERT: H 439 MET cc_start: 0.9512 (mmp) cc_final: 0.9204 (mmp) REVERT: H 464 ARG cc_start: 0.4726 (mmt180) cc_final: 0.3962 (mmt180) REVERT: H 478 GLU cc_start: 0.8906 (mt-10) cc_final: 0.8557 (mt-10) REVERT: H 502 ASN cc_start: 0.7952 (m110) cc_final: 0.7636 (m-40) REVERT: H 552 ASP cc_start: 0.8681 (t0) cc_final: 0.8220 (t0) REVERT: H 555 ILE cc_start: 0.9404 (mm) cc_final: 0.9191 (mm) REVERT: H 609 ASP cc_start: 0.8703 (t70) cc_final: 0.8300 (t70) REVERT: H 738 VAL cc_start: 0.9800 (OUTLIER) cc_final: 0.9536 (p) REVERT: H 746 GLN cc_start: 0.7960 (tm-30) cc_final: 0.7278 (tm-30) REVERT: H 922 MET cc_start: 0.9434 (tmm) cc_final: 0.9160 (tmm) REVERT: H 985 GLU cc_start: 0.8195 (mp0) cc_final: 0.7804 (mp0) REVERT: H 1093 MET cc_start: 0.8805 (mtp) cc_final: 0.8389 (mtp) REVERT: H 1101 MET cc_start: 0.8413 (mtm) cc_final: 0.7565 (pmm) REVERT: H 1203 GLU cc_start: 0.8335 (pt0) cc_final: 0.8126 (pt0) REVERT: H 1206 ASP cc_start: 0.8715 (t0) cc_final: 0.8336 (t0) REVERT: H 1246 GLN cc_start: 0.8253 (mp10) cc_final: 0.7989 (mp10) REVERT: i 132 GLU cc_start: 0.8979 (tt0) cc_final: 0.8691 (tt0) REVERT: i 147 GLN cc_start: 0.9086 (tm-30) cc_final: 0.8691 (tm-30) REVERT: I 218 ARG cc_start: 0.8613 (mtm-85) cc_final: 0.8281 (mtm-85) REVERT: I 324 MET cc_start: 0.8552 (mmm) cc_final: 0.8215 (mmm) REVERT: I 353 MET cc_start: 0.9395 (mpp) cc_final: 0.9116 (mmt) REVERT: I 466 MET cc_start: 0.9154 (tmm) cc_final: 0.8797 (tmm) REVERT: I 485 GLU cc_start: 0.8837 (tt0) cc_final: 0.8475 (tt0) REVERT: I 922 MET cc_start: 0.9570 (tmm) cc_final: 0.9344 (tmm) REVERT: I 946 ASP cc_start: 0.8778 (m-30) cc_final: 0.8474 (m-30) REVERT: I 948 TYR cc_start: 0.8540 (m-10) cc_final: 0.8256 (m-10) REVERT: I 982 MET cc_start: 0.9051 (tmm) cc_final: 0.8767 (tmm) REVERT: I 1197 GLN cc_start: 0.9329 (OUTLIER) cc_final: 0.8779 (mp10) REVERT: I 1246 GLN cc_start: 0.8946 (mt0) cc_final: 0.8602 (mt0) REVERT: J 222 GLU cc_start: 0.7716 (tp30) cc_final: 0.7477 (tp30) REVERT: J 446 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7762 (mm-30) REVERT: J 464 ARG cc_start: 0.4328 (mmt180) cc_final: 0.3509 (mmt-90) REVERT: J 478 GLU cc_start: 0.8783 (mt-10) cc_final: 0.8506 (mt-10) REVERT: J 581 LEU cc_start: 0.9349 (OUTLIER) cc_final: 0.9082 (mm) REVERT: J 592 ARG cc_start: 0.9270 (mpt-90) cc_final: 0.8882 (mmt90) REVERT: J 609 ASP cc_start: 0.9265 (t0) cc_final: 0.9035 (t0) REVERT: J 660 GLU cc_start: 0.8279 (mt-10) cc_final: 0.7981 (mt-10) REVERT: J 763 ASN cc_start: 0.9309 (m-40) cc_final: 0.9052 (m110) REVERT: J 908 MET cc_start: 0.8789 (ttp) cc_final: 0.8385 (ttp) REVERT: J 909 TYR cc_start: 0.8201 (m-80) cc_final: 0.7408 (m-80) REVERT: J 922 MET cc_start: 0.9493 (tmm) cc_final: 0.8872 (tmm) REVERT: J 1014 GLU cc_start: 0.4956 (tp30) cc_final: 0.3878 (mm-30) REVERT: J 1034 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8400 (mm-30) REVERT: J 1080 ASP cc_start: 0.8514 (p0) cc_final: 0.8208 (p0) REVERT: J 1155 GLN cc_start: 0.8147 (mp10) cc_final: 0.7602 (mp10) REVERT: k 99 LYS cc_start: 0.9140 (ttmm) cc_final: 0.8771 (mttm) REVERT: k 101 GLU cc_start: 0.8565 (mt-10) cc_final: 0.7635 (mp0) REVERT: k 147 GLN cc_start: 0.8780 (tm-30) cc_final: 0.8493 (tm-30) REVERT: K 319 ASP cc_start: 0.8563 (t0) cc_final: 0.8047 (t0) REVERT: K 353 MET cc_start: 0.9207 (mpp) cc_final: 0.8329 (mpp) REVERT: K 354 PHE cc_start: 0.9350 (m-80) cc_final: 0.8885 (m-80) REVERT: K 1087 MET cc_start: 0.3539 (tpt) cc_final: 0.3093 (tpt) REVERT: K 1093 MET cc_start: 0.8945 (mmt) cc_final: 0.8225 (mmm) REVERT: K 1203 GLU cc_start: 0.8249 (pt0) cc_final: 0.7876 (pm20) REVERT: K 1262 TYR cc_start: 0.9384 (m-10) cc_final: 0.8654 (m-10) REVERT: L 263 CYS cc_start: 0.7891 (t) cc_final: 0.7439 (t) REVERT: L 272 VAL cc_start: 0.9116 (t) cc_final: 0.8892 (m) REVERT: L 401 LYS cc_start: 0.9344 (pttp) cc_final: 0.9085 (pttp) REVERT: L 464 ARG cc_start: 0.4204 (mmt180) cc_final: 0.3412 (mtt-85) REVERT: L 533 GLN cc_start: 0.8850 (tm-30) cc_final: 0.8563 (tm-30) REVERT: L 609 ASP cc_start: 0.8864 (t70) cc_final: 0.8513 (t70) REVERT: L 660 GLU cc_start: 0.7823 (OUTLIER) cc_final: 0.7369 (tt0) REVERT: L 720 ARG cc_start: 0.6455 (mtt90) cc_final: 0.5759 (mtt180) REVERT: L 985 GLU cc_start: 0.8392 (mp0) cc_final: 0.7971 (mp0) REVERT: L 1197 GLN cc_start: 0.8752 (mt0) cc_final: 0.8519 (mm110) REVERT: M 401 LYS cc_start: 0.8616 (OUTLIER) cc_final: 0.8250 (pttm) REVERT: M 478 GLU cc_start: 0.9165 (mt-10) cc_final: 0.8791 (mt-10) REVERT: M 537 GLN cc_start: 0.9089 (tp40) cc_final: 0.8865 (tp40) REVERT: M 926 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8495 (mm-30) REVERT: M 1169 GLU cc_start: 0.8707 (mp0) cc_final: 0.8248 (mp0) REVERT: M 1263 GLU cc_start: 0.6889 (tp30) cc_final: 0.6549 (tp30) outliers start: 387 outliers final: 359 residues processed: 2673 average time/residue: 0.9567 time to fit residues: 4444.6478 Evaluate side-chains 2881 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 2512 time to evaluate : 8.796 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 55 GLU Chi-restraints excluded: chain A residue 72 SER Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 506 LEU Chi-restraints excluded: chain A residue 557 MET Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 600 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 62 THR Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 81 VAL Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 120 GLU Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 256 ILE Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 446 LEU Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 800 ILE Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 878 VAL Chi-restraints excluded: chain B residue 892 MET Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1035 ASP Chi-restraints excluded: chain B residue 1102 THR Chi-restraints excluded: chain B residue 1129 LEU Chi-restraints excluded: chain D residue 298 GLU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 338 LEU Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 394 LEU Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 523 MET Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 542 LEU Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 651 THR Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 855 ASP Chi-restraints excluded: chain D residue 888 SER Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1027 THR Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1047 ILE Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 95 HIS Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain e residue 121 THR Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 339 LEU Chi-restraints excluded: chain E residue 340 ASN Chi-restraints excluded: chain E residue 344 LEU Chi-restraints excluded: chain E residue 361 MET Chi-restraints excluded: chain E residue 364 GLU Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 439 MET Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 546 ILE Chi-restraints excluded: chain E residue 559 THR Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 668 ILE Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 809 MET Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 969 VAL Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1185 SER Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain F residue 224 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 234 GLN Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain F residue 472 MET Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 739 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1064 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 121 THR Chi-restraints excluded: chain g residue 127 ILE Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain g residue 162 VAL Chi-restraints excluded: chain G residue 276 VAL Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 375 HIS Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 697 ILE Chi-restraints excluded: chain G residue 755 LEU Chi-restraints excluded: chain G residue 809 MET Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1030 VAL Chi-restraints excluded: chain G residue 1064 ASP Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1141 MET Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1197 GLN Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1268 THR Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 251 ASP Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 522 ILE Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 638 LEU Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 738 VAL Chi-restraints excluded: chain H residue 743 ILE Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 989 SER Chi-restraints excluded: chain H residue 1027 THR Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1181 MET Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 48 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 80 THR Chi-restraints excluded: chain i residue 103 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 486 CYS Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 546 ILE Chi-restraints excluded: chain I residue 562 THR Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 604 VAL Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 631 ILE Chi-restraints excluded: chain I residue 668 ILE Chi-restraints excluded: chain I residue 803 ILE Chi-restraints excluded: chain I residue 809 MET Chi-restraints excluded: chain I residue 845 THR Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1030 VAL Chi-restraints excluded: chain I residue 1064 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1197 GLN Chi-restraints excluded: chain I residue 1236 THR Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain I residue 1268 THR Chi-restraints excluded: chain J residue 287 THR Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 441 ASN Chi-restraints excluded: chain J residue 449 ASP Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 539 ILE Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 542 LEU Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 595 LEU Chi-restraints excluded: chain J residue 615 LYS Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 638 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 888 SER Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1105 GLU Chi-restraints excluded: chain J residue 1163 THR Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1200 ILE Chi-restraints excluded: chain J residue 1206 ASP Chi-restraints excluded: chain J residue 1239 ASP Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 59 ILE Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 77 ASP Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 92 VAL Chi-restraints excluded: chain k residue 114 ASP Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain k residue 139 VAL Chi-restraints excluded: chain K residue 224 ILE Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 322 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 423 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 543 LEU Chi-restraints excluded: chain K residue 595 LEU Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 655 MET Chi-restraints excluded: chain K residue 754 THR Chi-restraints excluded: chain K residue 770 GLU Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 809 MET Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 845 THR Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1066 VAL Chi-restraints excluded: chain K residue 1097 GLU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain K residue 1264 THR Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 343 THR Chi-restraints excluded: chain L residue 366 VAL Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 423 VAL Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 660 GLU Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 851 ARG Chi-restraints excluded: chain L residue 888 SER Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 935 VAL Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain L residue 1247 LEU Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain m residue 99 LYS Chi-restraints excluded: chain m residue 121 THR Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 152 THR Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 276 VAL Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 452 GLU Chi-restraints excluded: chain M residue 546 ILE Chi-restraints excluded: chain M residue 595 LEU Chi-restraints excluded: chain M residue 702 LEU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 845 THR Chi-restraints excluded: chain M residue 858 THR Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 982 MET Chi-restraints excluded: chain M residue 1024 VAL Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1066 VAL Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1114 LEU Chi-restraints excluded: chain M residue 1123 ASN Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1185 SER Chi-restraints excluded: chain M residue 1216 SER Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 1193 optimal weight: 8.9990 chunk 1256 optimal weight: 7.9990 chunk 1146 optimal weight: 0.0040 chunk 1222 optimal weight: 0.0010 chunk 735 optimal weight: 20.0000 chunk 532 optimal weight: 7.9990 chunk 959 optimal weight: 10.0000 chunk 375 optimal weight: 3.9990 chunk 1104 optimal weight: 7.9990 chunk 1156 optimal weight: 0.0670 chunk 1218 optimal weight: 20.0000 overall best weight: 2.4140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS ** B 972 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 382 HIS ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1118 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 558 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 537 GLN ** H 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6758 moved from start: 0.2125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 115371 Z= 0.134 Angle : 0.442 7.734 158994 Z= 0.220 Chirality : 0.039 0.142 18351 Planarity : 0.003 0.080 19421 Dihedral : 7.535 81.765 18885 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 26.32 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.27 % Favored : 96.71 % Rotamer: Outliers : 2.46 % Allowed : 15.30 % Favored : 82.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % 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: 1.27 (0.08), residues: 13308 helix: 2.48 (0.08), residues: 4939 sheet: -0.64 (0.13), residues: 1478 loop : 0.02 (0.08), residues: 6891 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP B 890 HIS 0.004 0.000 HIS M 375 PHE 0.014 0.001 PHE D 434 TYR 0.019 0.001 TYR G1151 ARG 0.006 0.000 ARG B 122 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2948 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 2659 time to evaluate : 8.924 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: A 45 ASP cc_start: 0.9219 (m-30) cc_final: 0.8957 (m-30) REVERT: A 61 ASP cc_start: 0.9262 (m-30) cc_final: 0.8721 (m-30) REVERT: A 237 ARG cc_start: 0.8995 (tpt170) cc_final: 0.8665 (tpt170) REVERT: A 256 ASP cc_start: 0.8708 (m-30) cc_final: 0.8067 (m-30) REVERT: A 262 ARG cc_start: 0.7769 (tpm170) cc_final: 0.7454 (tpm170) REVERT: A 330 MET cc_start: 0.9346 (tmm) cc_final: 0.9029 (tmm) REVERT: A 373 ASN cc_start: 0.9270 (t0) cc_final: 0.9061 (t0) REVERT: A 462 GLU cc_start: 0.9342 (mm-30) cc_final: 0.9038 (mm-30) REVERT: A 494 GLN cc_start: 0.9071 (mp10) cc_final: 0.8759 (mp10) REVERT: A 513 LYS cc_start: 0.9020 (mtmm) cc_final: 0.8777 (mtmm) REVERT: A 516 ASP cc_start: 0.9149 (m-30) cc_final: 0.8882 (m-30) REVERT: A 533 GLU cc_start: 0.8805 (mt-10) cc_final: 0.8520 (mt-10) REVERT: A 566 GLU cc_start: 0.8914 (mp0) cc_final: 0.8199 (mp0) REVERT: A 578 MET cc_start: 0.9196 (ttm) cc_final: 0.8592 (ttm) REVERT: A 593 ARG cc_start: 0.9140 (ttm110) cc_final: 0.8908 (mtm-85) REVERT: A 617 GLU cc_start: 0.8170 (tp30) cc_final: 0.7805 (tp30) REVERT: B 41 ASP cc_start: 0.9146 (t70) cc_final: 0.8897 (t70) REVERT: B 79 ASN cc_start: 0.9137 (t0) cc_final: 0.8852 (t0) REVERT: B 162 GLU cc_start: 0.8685 (OUTLIER) cc_final: 0.8409 (tp30) REVERT: B 177 GLU cc_start: 0.9167 (mm-30) cc_final: 0.8928 (mm-30) REVERT: B 208 LEU cc_start: 0.9401 (mt) cc_final: 0.9151 (mt) REVERT: B 210 LEU cc_start: 0.9037 (mt) cc_final: 0.8714 (pt) REVERT: B 441 ARG cc_start: 0.8983 (mtm110) cc_final: 0.8744 (tmm-80) REVERT: B 444 ASP cc_start: 0.8861 (t70) cc_final: 0.8614 (t70) REVERT: B 524 ARG cc_start: 0.8924 (ptt-90) cc_final: 0.8675 (ptt90) REVERT: B 547 ASP cc_start: 0.8368 (m-30) cc_final: 0.8114 (m-30) REVERT: B 644 MET cc_start: 0.8847 (mpp) cc_final: 0.8457 (mpp) REVERT: B 700 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8835 (tm-30) REVERT: B 717 LEU cc_start: 0.9435 (mm) cc_final: 0.8998 (mm) REVERT: B 755 LYS cc_start: 0.8925 (mttp) cc_final: 0.8707 (mttp) REVERT: B 934 ARG cc_start: 0.8987 (mmm-85) cc_final: 0.8301 (tpp80) REVERT: B 941 LYS cc_start: 0.9478 (mmmt) cc_final: 0.8946 (mmmm) REVERT: B 964 ARG cc_start: 0.8898 (ttt180) cc_final: 0.8671 (ttm170) REVERT: D 319 ASP cc_start: 0.9076 (t70) cc_final: 0.8631 (t0) REVERT: D 353 MET cc_start: 0.9384 (mpp) cc_final: 0.8764 (mpp) REVERT: D 398 ASP cc_start: 0.8343 (t70) cc_final: 0.7851 (t70) REVERT: D 446 GLU cc_start: 0.8758 (tp30) cc_final: 0.8197 (mm-30) REVERT: D 464 ARG cc_start: 0.3947 (mmt180) cc_final: 0.3237 (mmt180) REVERT: D 472 MET cc_start: 0.9054 (mtp) cc_final: 0.8346 (ttm) REVERT: D 502 ASN cc_start: 0.8511 (m-40) cc_final: 0.8016 (m110) REVERT: D 533 GLN cc_start: 0.8823 (tm-30) cc_final: 0.8445 (tm-30) REVERT: D 609 ASP cc_start: 0.8931 (t70) cc_final: 0.8482 (t70) REVERT: D 737 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8188 (mt-10) REVERT: D 1014 GLU cc_start: 0.5157 (mm-30) cc_final: 0.4874 (mm-30) REVERT: D 1093 MET cc_start: 0.8932 (mtm) cc_final: 0.8552 (mtp) REVERT: e 67 GLU cc_start: 0.8613 (tp30) cc_final: 0.8412 (tp30) REVERT: e 93 ASN cc_start: 0.8224 (t0) cc_final: 0.7870 (t0) REVERT: e 94 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8402 (mm-30) REVERT: e 100 ASP cc_start: 0.8876 (m-30) cc_final: 0.8500 (m-30) REVERT: e 117 LYS cc_start: 0.7937 (ttmm) cc_final: 0.7647 (ttmm) REVERT: e 138 ASN cc_start: 0.9267 (t0) cc_final: 0.8943 (t0) REVERT: E 306 VAL cc_start: 0.9402 (t) cc_final: 0.9145 (p) REVERT: E 446 GLU cc_start: 0.8316 (mm-30) cc_final: 0.8084 (mm-30) REVERT: E 478 GLU cc_start: 0.9110 (mt-10) cc_final: 0.8615 (mt-10) REVERT: E 544 GLN cc_start: 0.9288 (tm-30) cc_final: 0.8963 (tm-30) REVERT: E 576 SER cc_start: 0.9512 (t) cc_final: 0.9296 (p) REVERT: E 623 LEU cc_start: 0.8477 (tp) cc_final: 0.8223 (tp) REVERT: E 641 ASP cc_start: 0.9266 (t0) cc_final: 0.8978 (t0) REVERT: E 738 VAL cc_start: 0.9382 (t) cc_final: 0.8977 (p) REVERT: E 798 ASP cc_start: 0.8544 (m-30) cc_final: 0.8145 (m-30) REVERT: E 1088 ASN cc_start: 0.9341 (m-40) cc_final: 0.9057 (m-40) REVERT: E 1168 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8458 (mm-30) REVERT: E 1272 MET cc_start: 0.7761 (mtp) cc_final: 0.7404 (mtp) REVERT: F 234 GLN cc_start: 0.8364 (OUTLIER) cc_final: 0.7680 (mp10) REVERT: F 364 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8776 (mt-10) REVERT: F 464 ARG cc_start: 0.4201 (mmt180) cc_final: 0.3404 (mmt180) REVERT: F 478 GLU cc_start: 0.8947 (mt-10) cc_final: 0.8241 (mt-10) REVERT: F 537 GLN cc_start: 0.8699 (tm-30) cc_final: 0.8485 (tm-30) REVERT: F 628 ASP cc_start: 0.9073 (m-30) cc_final: 0.8535 (m-30) REVERT: F 806 MET cc_start: 0.9117 (mmm) cc_final: 0.8307 (mmt) REVERT: F 846 MET cc_start: 0.8840 (tmm) cc_final: 0.8364 (tmm) REVERT: F 890 LYS cc_start: 0.9008 (ttpp) cc_final: 0.8756 (tttm) REVERT: F 922 MET cc_start: 0.9429 (tmm) cc_final: 0.9191 (tmm) REVERT: F 989 SER cc_start: 0.8894 (m) cc_final: 0.8525 (p) REVERT: F 1014 GLU cc_start: 0.5727 (mm-30) cc_final: 0.5240 (mm-30) REVERT: F 1064 ASP cc_start: 0.8348 (OUTLIER) cc_final: 0.8065 (p0) REVERT: F 1203 GLU cc_start: 0.8306 (pt0) cc_final: 0.8069 (pm20) REVERT: F 1230 GLU cc_start: 0.9044 (pm20) cc_final: 0.8793 (pm20) REVERT: g 68 SER cc_start: 0.9370 (m) cc_final: 0.9104 (p) REVERT: g 99 LYS cc_start: 0.9046 (mmtm) cc_final: 0.8757 (mmtm) REVERT: g 119 GLN cc_start: 0.8385 (tt0) cc_final: 0.8072 (tt0) REVERT: g 147 GLN cc_start: 0.8655 (tm-30) cc_final: 0.8313 (tm-30) REVERT: G 319 ASP cc_start: 0.8755 (t0) cc_final: 0.8151 (t0) REVERT: G 347 ARG cc_start: 0.8764 (ptp-170) cc_final: 0.8506 (ptp-170) REVERT: G 364 GLU cc_start: 0.8935 (mt-10) cc_final: 0.8487 (mt-10) REVERT: G 624 GLU cc_start: 0.7052 (tm-30) cc_final: 0.6653 (tm-30) REVERT: G 720 ARG cc_start: 0.8677 (mtp-110) cc_final: 0.8263 (ttm-80) REVERT: G 981 ASP cc_start: 0.8866 (m-30) cc_final: 0.8578 (m-30) REVERT: G 1014 GLU cc_start: 0.8144 (tm-30) cc_final: 0.7933 (tm-30) REVERT: G 1029 GLU cc_start: 0.9085 (tm-30) cc_final: 0.8829 (tm-30) REVERT: G 1034 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8806 (mm-30) REVERT: G 1101 MET cc_start: 0.9173 (mmm) cc_final: 0.8523 (mmm) REVERT: G 1151 TYR cc_start: 0.9402 (p90) cc_final: 0.9114 (p90) REVERT: G 1171 THR cc_start: 0.9095 (m) cc_final: 0.8394 (p) REVERT: H 343 THR cc_start: 0.9298 (m) cc_final: 0.8861 (p) REVERT: H 353 MET cc_start: 0.9220 (mpp) cc_final: 0.8953 (mpp) REVERT: H 398 ASP cc_start: 0.8353 (t70) cc_final: 0.8124 (t70) REVERT: H 439 MET cc_start: 0.9586 (mmp) cc_final: 0.9293 (mmp) REVERT: H 464 ARG cc_start: 0.4716 (mmt180) cc_final: 0.4247 (mmt180) REVERT: H 478 GLU cc_start: 0.8889 (mt-10) cc_final: 0.8531 (mt-10) REVERT: H 502 ASN cc_start: 0.7814 (m110) cc_final: 0.7381 (m-40) REVERT: H 552 ASP cc_start: 0.8750 (t0) cc_final: 0.8290 (t0) REVERT: H 555 ILE cc_start: 0.9357 (mm) cc_final: 0.9148 (mm) REVERT: H 592 ARG cc_start: 0.8709 (mmt90) cc_final: 0.8172 (mtt-85) REVERT: H 609 ASP cc_start: 0.8690 (t70) cc_final: 0.8253 (t70) REVERT: H 922 MET cc_start: 0.9415 (tmm) cc_final: 0.9128 (tmm) REVERT: H 1093 MET cc_start: 0.8719 (mtp) cc_final: 0.8261 (mtp) REVERT: H 1101 MET cc_start: 0.8129 (mtm) cc_final: 0.7429 (pmm) REVERT: H 1206 ASP cc_start: 0.8656 (t0) cc_final: 0.8270 (t0) REVERT: H 1246 GLN cc_start: 0.8180 (mp10) cc_final: 0.7897 (mp10) REVERT: i 132 GLU cc_start: 0.8975 (tt0) cc_final: 0.8645 (tt0) REVERT: i 147 GLN cc_start: 0.9081 (tm-30) cc_final: 0.8711 (tm-30) REVERT: i 152 THR cc_start: 0.9624 (m) cc_final: 0.9412 (p) REVERT: I 324 MET cc_start: 0.8499 (mmm) cc_final: 0.8183 (mmm) REVERT: I 353 MET cc_start: 0.9401 (mpp) cc_final: 0.9090 (mmt) REVERT: I 466 MET cc_start: 0.9102 (tmm) cc_final: 0.8688 (tmm) REVERT: I 485 GLU cc_start: 0.8793 (tt0) cc_final: 0.8493 (tt0) REVERT: I 922 MET cc_start: 0.9566 (tmm) cc_final: 0.9327 (tmm) REVERT: I 946 ASP cc_start: 0.8730 (m-30) cc_final: 0.8426 (m-30) REVERT: I 948 TYR cc_start: 0.8535 (m-10) cc_final: 0.8278 (m-10) REVERT: I 982 MET cc_start: 0.9039 (tmm) cc_final: 0.8748 (tmm) REVERT: I 1197 GLN cc_start: 0.9295 (OUTLIER) cc_final: 0.8809 (mt0) REVERT: I 1246 GLN cc_start: 0.8863 (mt0) cc_final: 0.8172 (mt0) REVERT: J 222 GLU cc_start: 0.7674 (tp30) cc_final: 0.7247 (tp30) REVERT: J 332 ILE cc_start: 0.9718 (tp) cc_final: 0.9510 (tt) REVERT: J 446 GLU cc_start: 0.8420 (mm-30) cc_final: 0.7749 (mm-30) REVERT: J 464 ARG cc_start: 0.4237 (mmt180) cc_final: 0.3404 (mmt-90) REVERT: J 478 GLU cc_start: 0.8737 (mt-10) cc_final: 0.8463 (mt-10) REVERT: J 507 TYR cc_start: 0.9565 (m-80) cc_final: 0.9283 (m-10) REVERT: J 581 LEU cc_start: 0.9386 (OUTLIER) cc_final: 0.9107 (mm) REVERT: J 592 ARG cc_start: 0.9246 (mpt-90) cc_final: 0.8852 (mmt90) REVERT: J 609 ASP cc_start: 0.9257 (t0) cc_final: 0.9033 (t0) REVERT: J 660 GLU cc_start: 0.8250 (mt-10) cc_final: 0.8022 (mt-10) REVERT: J 763 ASN cc_start: 0.9284 (m-40) cc_final: 0.9026 (m110) REVERT: J 908 MET cc_start: 0.8767 (ttp) cc_final: 0.8418 (ttp) REVERT: J 909 TYR cc_start: 0.8258 (m-80) cc_final: 0.7475 (m-80) REVERT: J 922 MET cc_start: 0.9512 (tmm) cc_final: 0.8891 (tmm) REVERT: J 1014 GLU cc_start: 0.4837 (tp30) cc_final: 0.3683 (mm-30) REVERT: J 1034 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8373 (mm-30) REVERT: J 1080 ASP cc_start: 0.8547 (p0) cc_final: 0.8237 (p0) REVERT: J 1127 ASP cc_start: 0.9134 (m-30) cc_final: 0.8707 (m-30) REVERT: k 99 LYS cc_start: 0.9081 (ttmm) cc_final: 0.8696 (mttm) REVERT: k 147 GLN cc_start: 0.8775 (tm-30) cc_final: 0.8489 (tm-30) REVERT: K 319 ASP cc_start: 0.8493 (t0) cc_final: 0.7958 (t0) REVERT: K 353 MET cc_start: 0.9200 (mpp) cc_final: 0.8356 (mpp) REVERT: K 354 PHE cc_start: 0.9323 (m-80) cc_final: 0.8867 (m-80) REVERT: K 1087 MET cc_start: 0.3394 (tpt) cc_final: 0.3069 (tpt) REVERT: K 1093 MET cc_start: 0.8920 (mmt) cc_final: 0.8196 (mmm) REVERT: L 263 CYS cc_start: 0.7883 (t) cc_final: 0.7435 (t) REVERT: L 272 VAL cc_start: 0.9141 (t) cc_final: 0.8920 (m) REVERT: L 398 ASP cc_start: 0.8150 (t0) cc_final: 0.7694 (t0) REVERT: L 401 LYS cc_start: 0.9334 (pttp) cc_final: 0.8899 (pttp) REVERT: L 464 ARG cc_start: 0.4269 (mmt180) cc_final: 0.3474 (mtt-85) REVERT: L 533 GLN cc_start: 0.8842 (tm-30) cc_final: 0.8544 (tm-30) REVERT: L 609 ASP cc_start: 0.8829 (t70) cc_final: 0.8472 (t70) REVERT: L 660 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7294 (tt0) REVERT: L 720 ARG cc_start: 0.6480 (mtt90) cc_final: 0.5688 (mtt180) REVERT: L 985 GLU cc_start: 0.8418 (mp0) cc_final: 0.7974 (mp0) REVERT: L 1197 GLN cc_start: 0.8708 (mt0) cc_final: 0.8491 (mm110) REVERT: M 401 LYS cc_start: 0.8603 (OUTLIER) cc_final: 0.8200 (pttm) REVERT: M 429 ASN cc_start: 0.8957 (OUTLIER) cc_final: 0.8592 (p0) REVERT: M 478 GLU cc_start: 0.9177 (mt-10) cc_final: 0.8789 (mt-10) REVERT: M 537 GLN cc_start: 0.9038 (tp40) cc_final: 0.8828 (tp40) REVERT: M 665 ASP cc_start: 0.8204 (p0) cc_final: 0.7535 (p0) REVERT: M 686 ARG cc_start: 0.8414 (ttp-110) cc_final: 0.8011 (ttp-110) REVERT: M 926 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8686 (mm-30) REVERT: M 1093 MET cc_start: 0.8995 (mtm) cc_final: 0.8427 (mmt) REVERT: M 1169 GLU cc_start: 0.8770 (mp0) cc_final: 0.8367 (mp0) REVERT: M 1263 GLU cc_start: 0.6858 (tp30) cc_final: 0.6519 (tp30) outliers start: 289 outliers final: 261 residues processed: 2750 average time/residue: 0.9504 time to fit residues: 4546.2145 Evaluate side-chains 2882 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 269 poor density : 2613 time to evaluate : 8.829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 SER Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 138 THR Chi-restraints excluded: chain A residue 168 LEU Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 557 MET Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 600 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 800 ILE Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1129 LEU Chi-restraints excluded: chain D residue 298 GLU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 483 LEU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 554 THR Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 95 HIS Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 344 LEU Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 439 MET Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 809 MET Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 234 GLN Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1064 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 54 LYS Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 375 HIS Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 1064 ASP Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1141 MET Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1268 THR Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 492 THR Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 743 ILE Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 48 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 103 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 469 LEU Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 562 THR Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 631 ILE Chi-restraints excluded: chain I residue 668 ILE Chi-restraints excluded: chain I residue 803 ILE Chi-restraints excluded: chain I residue 809 MET Chi-restraints excluded: chain I residue 845 THR Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1197 GLN Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain I residue 1268 THR Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 449 ASP Chi-restraints excluded: chain J residue 480 GLU Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 539 ILE Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 615 LYS Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 888 SER Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1171 THR Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1200 ILE Chi-restraints excluded: chain J residue 1206 ASP Chi-restraints excluded: chain J residue 1239 ASP Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 77 ASP Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain K residue 322 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 595 LEU Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 655 MET Chi-restraints excluded: chain K residue 754 THR Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 809 MET Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1066 VAL Chi-restraints excluded: chain K residue 1097 GLU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 577 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 660 GLU Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 935 VAL Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1137 ILE Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 452 GLU Chi-restraints excluded: chain M residue 546 ILE Chi-restraints excluded: chain M residue 702 LEU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 982 MET Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1123 ASN Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1185 SER Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 802 optimal weight: 8.9990 chunk 1292 optimal weight: 9.9990 chunk 788 optimal weight: 20.0000 chunk 613 optimal weight: 10.0000 chunk 898 optimal weight: 0.5980 chunk 1355 optimal weight: 50.0000 chunk 1247 optimal weight: 30.0000 chunk 1079 optimal weight: 8.9990 chunk 112 optimal weight: 6.9990 chunk 833 optimal weight: 6.9990 chunk 662 optimal weight: 9.9990 overall best weight: 6.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 147 ASN ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 536 ASN B 129 GLN ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 HIS ** B 972 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1118 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1246 GLN ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 558 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 537 GLN ** H 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 63 GLN ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 929 GLN ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 710 HIS ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 119 GLN ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1123 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6789 moved from start: 0.2144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 115371 Z= 0.270 Angle : 0.491 9.051 158994 Z= 0.245 Chirality : 0.040 0.151 18351 Planarity : 0.003 0.080 19421 Dihedral : 7.574 79.592 18885 Min Nonbonded Distance : 1.864 Molprobity Statistics. All-atom Clashscore : 27.49 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.46 % Favored : 95.52 % Rotamer: Outliers : 2.53 % Allowed : 15.48 % Favored : 81.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % 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: 1.14 (0.08), residues: 13308 helix: 2.33 (0.08), residues: 4964 sheet: -0.75 (0.13), residues: 1529 loop : -0.01 (0.08), residues: 6815 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP B 890 HIS 0.005 0.001 HIS J 360 PHE 0.016 0.001 PHE D 434 TYR 0.021 0.001 TYR G1151 ARG 0.007 0.000 ARG B1043 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26616 Ramachandran restraints generated. 13308 Oldfield, 0 Emsley, 13308 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2841 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2544 time to evaluate : 8.900 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: A 45 ASP cc_start: 0.9236 (m-30) cc_final: 0.8976 (m-30) REVERT: A 61 ASP cc_start: 0.9263 (m-30) cc_final: 0.8735 (m-30) REVERT: A 237 ARG cc_start: 0.9029 (tpt170) cc_final: 0.8715 (tpt170) REVERT: A 256 ASP cc_start: 0.8718 (m-30) cc_final: 0.8065 (m-30) REVERT: A 262 ARG cc_start: 0.7764 (tpm170) cc_final: 0.7454 (tpm170) REVERT: A 330 MET cc_start: 0.9362 (tmm) cc_final: 0.9049 (tmm) REVERT: A 462 GLU cc_start: 0.9360 (mm-30) cc_final: 0.9075 (mm-30) REVERT: A 494 GLN cc_start: 0.9081 (mp10) cc_final: 0.8776 (mp10) REVERT: A 513 LYS cc_start: 0.9020 (mtmm) cc_final: 0.8740 (mtmm) REVERT: A 516 ASP cc_start: 0.9149 (m-30) cc_final: 0.8884 (m-30) REVERT: A 533 GLU cc_start: 0.8807 (mt-10) cc_final: 0.8506 (mt-10) REVERT: A 559 ARG cc_start: 0.7002 (tmt170) cc_final: 0.6799 (tmt170) REVERT: A 566 GLU cc_start: 0.8932 (mp0) cc_final: 0.8215 (mp0) REVERT: A 593 ARG cc_start: 0.9160 (ttm110) cc_final: 0.8925 (mtm-85) REVERT: A 617 GLU cc_start: 0.8180 (tp30) cc_final: 0.7815 (tp30) REVERT: B 41 ASP cc_start: 0.9174 (t70) cc_final: 0.8849 (t70) REVERT: B 79 ASN cc_start: 0.9113 (t0) cc_final: 0.8836 (t0) REVERT: B 162 GLU cc_start: 0.8721 (OUTLIER) cc_final: 0.8438 (tp30) REVERT: B 177 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8933 (mm-30) REVERT: B 192 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8417 (mm-30) REVERT: B 208 LEU cc_start: 0.9392 (mt) cc_final: 0.9168 (mt) REVERT: B 441 ARG cc_start: 0.8998 (mtm110) cc_final: 0.8726 (tmm-80) REVERT: B 444 ASP cc_start: 0.8847 (t70) cc_final: 0.8607 (t70) REVERT: B 467 ARG cc_start: 0.9194 (mtp-110) cc_final: 0.8571 (mtm-85) REVERT: B 524 ARG cc_start: 0.8914 (ptt-90) cc_final: 0.8666 (ptt90) REVERT: B 547 ASP cc_start: 0.8442 (m-30) cc_final: 0.8187 (m-30) REVERT: B 644 MET cc_start: 0.8860 (mpp) cc_final: 0.8473 (mpp) REVERT: B 700 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8841 (tm-30) REVERT: B 717 LEU cc_start: 0.9447 (mm) cc_final: 0.9016 (mm) REVERT: B 846 CYS cc_start: 0.9318 (m) cc_final: 0.9107 (m) REVERT: B 934 ARG cc_start: 0.8988 (mmm-85) cc_final: 0.8305 (tpp80) REVERT: B 941 LYS cc_start: 0.9484 (mmmt) cc_final: 0.8954 (mmmm) REVERT: B 964 ARG cc_start: 0.8883 (ttt180) cc_final: 0.8666 (ttm170) REVERT: D 319 ASP cc_start: 0.9111 (t70) cc_final: 0.8665 (t0) REVERT: D 353 MET cc_start: 0.9344 (mpp) cc_final: 0.8596 (mpp) REVERT: D 398 ASP cc_start: 0.8375 (t70) cc_final: 0.7913 (t70) REVERT: D 464 ARG cc_start: 0.4138 (mmt180) cc_final: 0.3346 (mmt180) REVERT: D 472 MET cc_start: 0.9126 (mtp) cc_final: 0.8398 (ttm) REVERT: D 502 ASN cc_start: 0.8551 (m-40) cc_final: 0.7890 (m110) REVERT: D 533 GLN cc_start: 0.8843 (tm-30) cc_final: 0.8470 (tm-30) REVERT: D 609 ASP cc_start: 0.8933 (t70) cc_final: 0.8488 (t70) REVERT: D 737 GLU cc_start: 0.8496 (mt-10) cc_final: 0.8236 (mt-10) REVERT: D 746 GLN cc_start: 0.8662 (tp-100) cc_final: 0.8369 (tm-30) REVERT: D 909 TYR cc_start: 0.7354 (m-80) cc_final: 0.6348 (m-80) REVERT: D 1014 GLU cc_start: 0.5234 (mm-30) cc_final: 0.4919 (mm-30) REVERT: D 1093 MET cc_start: 0.8959 (mtm) cc_final: 0.8565 (mtp) REVERT: e 93 ASN cc_start: 0.8301 (t0) cc_final: 0.7937 (t0) REVERT: e 94 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8482 (mm-30) REVERT: e 100 ASP cc_start: 0.8918 (m-30) cc_final: 0.8698 (m-30) REVERT: e 117 LYS cc_start: 0.7971 (ttmm) cc_final: 0.7667 (ttmm) REVERT: e 138 ASN cc_start: 0.9325 (t0) cc_final: 0.8994 (t0) REVERT: E 478 GLU cc_start: 0.9119 (mt-10) cc_final: 0.8627 (mt-10) REVERT: E 544 GLN cc_start: 0.9351 (tm-30) cc_final: 0.9001 (tm-30) REVERT: E 576 SER cc_start: 0.9511 (t) cc_final: 0.9292 (p) REVERT: E 641 ASP cc_start: 0.9280 (t0) cc_final: 0.8995 (t0) REVERT: E 738 VAL cc_start: 0.9422 (t) cc_final: 0.9051 (p) REVERT: E 798 ASP cc_start: 0.8590 (m-30) cc_final: 0.8201 (m-30) REVERT: E 1088 ASN cc_start: 0.9350 (m-40) cc_final: 0.9068 (m-40) REVERT: E 1168 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8488 (mm-30) REVERT: F 234 GLN cc_start: 0.8362 (OUTLIER) cc_final: 0.7695 (mp10) REVERT: F 364 GLU cc_start: 0.9006 (mt-10) cc_final: 0.8575 (mt-10) REVERT: F 464 ARG cc_start: 0.4315 (mmt180) cc_final: 0.3503 (mmt180) REVERT: F 478 GLU cc_start: 0.8984 (mt-10) cc_final: 0.8292 (mt-10) REVERT: F 537 GLN cc_start: 0.8748 (tm-30) cc_final: 0.8526 (tm-30) REVERT: F 628 ASP cc_start: 0.9104 (m-30) cc_final: 0.8586 (m-30) REVERT: F 806 MET cc_start: 0.9126 (mmm) cc_final: 0.8333 (mmt) REVERT: F 846 MET cc_start: 0.8869 (tmm) cc_final: 0.8379 (tmm) REVERT: F 890 LYS cc_start: 0.9024 (ttpp) cc_final: 0.8734 (ttpt) REVERT: F 922 MET cc_start: 0.9470 (tmm) cc_final: 0.9171 (tmm) REVERT: F 989 SER cc_start: 0.8948 (m) cc_final: 0.8585 (p) REVERT: F 1014 GLU cc_start: 0.5792 (mm-30) cc_final: 0.4914 (mm-30) REVERT: F 1064 ASP cc_start: 0.8434 (OUTLIER) cc_final: 0.8154 (p0) REVERT: F 1203 GLU cc_start: 0.8333 (pt0) cc_final: 0.8108 (pm20) REVERT: F 1230 GLU cc_start: 0.9066 (pm20) cc_final: 0.8835 (pm20) REVERT: g 68 SER cc_start: 0.9443 (m) cc_final: 0.9189 (p) REVERT: g 99 LYS cc_start: 0.9072 (mmtm) cc_final: 0.8775 (mmtm) REVERT: g 147 GLN cc_start: 0.8663 (tm-30) cc_final: 0.8327 (tm-30) REVERT: G 319 ASP cc_start: 0.8793 (t0) cc_final: 0.8193 (t0) REVERT: G 347 ARG cc_start: 0.8770 (ptp-170) cc_final: 0.8514 (ptp-170) REVERT: G 624 GLU cc_start: 0.7201 (tm-30) cc_final: 0.6801 (tm-30) REVERT: G 720 ARG cc_start: 0.8703 (mtp-110) cc_final: 0.8291 (ttm-80) REVERT: G 981 ASP cc_start: 0.8883 (m-30) cc_final: 0.8558 (m-30) REVERT: G 1034 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8827 (mm-30) REVERT: G 1101 MET cc_start: 0.9164 (mmm) cc_final: 0.8530 (mmm) REVERT: G 1151 TYR cc_start: 0.9441 (p90) cc_final: 0.9218 (p90) REVERT: H 254 ARG cc_start: 0.8950 (tpt-90) cc_final: 0.8165 (mmm-85) REVERT: H 343 THR cc_start: 0.9305 (m) cc_final: 0.8854 (p) REVERT: H 353 MET cc_start: 0.9260 (mpp) cc_final: 0.8927 (mpp) REVERT: H 398 ASP cc_start: 0.8384 (t70) cc_final: 0.8147 (t70) REVERT: H 439 MET cc_start: 0.9514 (mmp) cc_final: 0.9227 (mmp) REVERT: H 446 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8130 (tp30) REVERT: H 464 ARG cc_start: 0.4799 (mmt180) cc_final: 0.4033 (mmt180) REVERT: H 478 GLU cc_start: 0.8912 (mt-10) cc_final: 0.8554 (mt-10) REVERT: H 502 ASN cc_start: 0.7897 (m110) cc_final: 0.7220 (m-40) REVERT: H 552 ASP cc_start: 0.8653 (t0) cc_final: 0.8163 (t0) REVERT: H 555 ILE cc_start: 0.9387 (mm) cc_final: 0.9166 (mm) REVERT: H 609 ASP cc_start: 0.8711 (t70) cc_final: 0.8292 (t70) REVERT: H 746 GLN cc_start: 0.7930 (tm-30) cc_final: 0.7199 (tm-30) REVERT: H 922 MET cc_start: 0.9452 (tmm) cc_final: 0.9155 (tmm) REVERT: H 1093 MET cc_start: 0.8773 (mtp) cc_final: 0.8323 (mtp) REVERT: H 1101 MET cc_start: 0.8407 (mtm) cc_final: 0.7566 (pmm) REVERT: H 1206 ASP cc_start: 0.8689 (t0) cc_final: 0.8303 (t0) REVERT: H 1246 GLN cc_start: 0.8265 (mp10) cc_final: 0.7995 (mp10) REVERT: i 132 GLU cc_start: 0.8986 (tt0) cc_final: 0.8687 (tt0) REVERT: i 147 GLN cc_start: 0.9073 (tm-30) cc_final: 0.8688 (tm-30) REVERT: I 218 ARG cc_start: 0.8521 (mtm-85) cc_final: 0.8221 (mtm-85) REVERT: I 353 MET cc_start: 0.9402 (mpp) cc_final: 0.9113 (mmt) REVERT: I 466 MET cc_start: 0.9152 (tmm) cc_final: 0.8797 (tmm) REVERT: I 485 GLU cc_start: 0.8806 (tt0) cc_final: 0.8445 (tt0) REVERT: I 922 MET cc_start: 0.9568 (tmm) cc_final: 0.9332 (tmm) REVERT: I 946 ASP cc_start: 0.8776 (m-30) cc_final: 0.8470 (m-30) REVERT: I 948 TYR cc_start: 0.8590 (m-10) cc_final: 0.8304 (m-10) REVERT: I 982 MET cc_start: 0.9034 (tmm) cc_final: 0.8738 (tmm) REVERT: I 1197 GLN cc_start: 0.9323 (OUTLIER) cc_final: 0.8835 (mp10) REVERT: I 1246 GLN cc_start: 0.8906 (mt0) cc_final: 0.8569 (mt0) REVERT: J 222 GLU cc_start: 0.7747 (tp30) cc_final: 0.7368 (tp30) REVERT: J 446 GLU cc_start: 0.8415 (mm-30) cc_final: 0.7764 (mm-30) REVERT: J 464 ARG cc_start: 0.4324 (mmt180) cc_final: 0.3490 (mmt-90) REVERT: J 478 GLU cc_start: 0.8771 (mt-10) cc_final: 0.8496 (mt-10) REVERT: J 581 LEU cc_start: 0.9363 (OUTLIER) cc_final: 0.9085 (mm) REVERT: J 592 ARG cc_start: 0.9273 (mpt-90) cc_final: 0.8887 (mmt90) REVERT: J 609 ASP cc_start: 0.9267 (t0) cc_final: 0.9035 (t0) REVERT: J 660 GLU cc_start: 0.8295 (mt-10) cc_final: 0.8010 (mt-10) REVERT: J 763 ASN cc_start: 0.9314 (m-40) cc_final: 0.9052 (m110) REVERT: J 908 MET cc_start: 0.8790 (ttp) cc_final: 0.8388 (ttp) REVERT: J 909 TYR cc_start: 0.8513 (m-80) cc_final: 0.7731 (m-80) REVERT: J 922 MET cc_start: 0.9510 (tmm) cc_final: 0.8910 (tmm) REVERT: J 1014 GLU cc_start: 0.4917 (tp30) cc_final: 0.3812 (mm-30) REVERT: J 1034 GLU cc_start: 0.8815 (mm-30) cc_final: 0.8402 (mm-30) REVERT: J 1080 ASP cc_start: 0.8510 (p0) cc_final: 0.8203 (p0) REVERT: J 1155 GLN cc_start: 0.8148 (mp10) cc_final: 0.7599 (mp10) REVERT: J 1249 GLU cc_start: 0.8379 (pm20) cc_final: 0.8128 (pm20) REVERT: k 99 LYS cc_start: 0.9125 (ttmm) cc_final: 0.8726 (mttm) REVERT: k 147 GLN cc_start: 0.8785 (tm-30) cc_final: 0.8495 (tm-30) REVERT: K 319 ASP cc_start: 0.8555 (t0) cc_final: 0.8024 (t0) REVERT: K 353 MET cc_start: 0.9203 (mpp) cc_final: 0.8319 (mpp) REVERT: K 354 PHE cc_start: 0.9351 (m-80) cc_final: 0.8868 (m-80) REVERT: K 1093 MET cc_start: 0.8934 (mmt) cc_final: 0.8227 (mmm) REVERT: K 1101 MET cc_start: 0.8992 (mmt) cc_final: 0.8506 (mmp) REVERT: K 1203 GLU cc_start: 0.8227 (pt0) cc_final: 0.7852 (pm20) REVERT: K 1272 MET cc_start: 0.7903 (mtp) cc_final: 0.6695 (mtp) REVERT: L 263 CYS cc_start: 0.7882 (t) cc_final: 0.7436 (t) REVERT: L 272 VAL cc_start: 0.9119 (t) cc_final: 0.8898 (m) REVERT: L 401 LYS cc_start: 0.9326 (pttp) cc_final: 0.9042 (pttp) REVERT: L 444 MET cc_start: 0.8916 (mtp) cc_final: 0.8320 (mtp) REVERT: L 464 ARG cc_start: 0.4200 (mmt180) cc_final: 0.3401 (mtt-85) REVERT: L 533 GLN cc_start: 0.8811 (tm-30) cc_final: 0.8516 (tm-30) REVERT: L 609 ASP cc_start: 0.8852 (t70) cc_final: 0.8497 (t70) REVERT: L 660 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7348 (tt0) REVERT: L 720 ARG cc_start: 0.6489 (mtt90) cc_final: 0.5718 (mtt180) REVERT: L 985 GLU cc_start: 0.8414 (mp0) cc_final: 0.7983 (mp0) REVERT: L 1197 GLN cc_start: 0.8742 (mt0) cc_final: 0.8517 (mm110) REVERT: M 401 LYS cc_start: 0.8615 (OUTLIER) cc_final: 0.8320 (pttt) REVERT: M 429 ASN cc_start: 0.8940 (OUTLIER) cc_final: 0.8541 (p0) REVERT: M 478 GLU cc_start: 0.9167 (mt-10) cc_final: 0.8776 (mt-10) REVERT: M 537 GLN cc_start: 0.9091 (tp40) cc_final: 0.8884 (tp40) REVERT: M 686 ARG cc_start: 0.8436 (ttp-110) cc_final: 0.8045 (ttp-110) REVERT: M 926 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8629 (mm-30) REVERT: M 1169 GLU cc_start: 0.8743 (mp0) cc_final: 0.8333 (mp0) REVERT: M 1263 GLU cc_start: 0.6926 (tp30) cc_final: 0.6579 (tp30) outliers start: 297 outliers final: 278 residues processed: 2648 average time/residue: 0.9609 time to fit residues: 4417.5399 Evaluate side-chains 2816 residues out of total 11751 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 287 poor density : 2529 time to evaluate : 8.828 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 72 SER Chi-restraints excluded: chain A residue 85 GLU Chi-restraints excluded: chain A residue 99 ASP Chi-restraints excluded: chain A residue 101 ARG Chi-restraints excluded: chain A residue 138 THR Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 212 THR Chi-restraints excluded: chain A residue 313 ASN Chi-restraints excluded: chain A residue 369 GLN Chi-restraints excluded: chain A residue 396 ILE Chi-restraints excluded: chain A residue 404 ASP Chi-restraints excluded: chain A residue 428 SER Chi-restraints excluded: chain A residue 443 VAL Chi-restraints excluded: chain A residue 473 LEU Chi-restraints excluded: chain A residue 474 ASP Chi-restraints excluded: chain A residue 490 ASP Chi-restraints excluded: chain A residue 495 LEU Chi-restraints excluded: chain A residue 502 LEU Chi-restraints excluded: chain A residue 557 MET Chi-restraints excluded: chain A residue 570 LEU Chi-restraints excluded: chain A residue 600 LEU Chi-restraints excluded: chain A residue 605 LEU Chi-restraints excluded: chain A residue 696 LEU Chi-restraints excluded: chain B residue 5 ILE Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 90 ASP Chi-restraints excluded: chain B residue 147 ILE Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 187 LEU Chi-restraints excluded: chain B residue 276 ILE Chi-restraints excluded: chain B residue 373 SER Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 421 ILE Chi-restraints excluded: chain B residue 468 GLU Chi-restraints excluded: chain B residue 651 LEU Chi-restraints excluded: chain B residue 663 VAL Chi-restraints excluded: chain B residue 672 ASP Chi-restraints excluded: chain B residue 712 ASP Chi-restraints excluded: chain B residue 800 ILE Chi-restraints excluded: chain B residue 833 LEU Chi-restraints excluded: chain B residue 845 LEU Chi-restraints excluded: chain B residue 863 LEU Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1102 THR Chi-restraints excluded: chain B residue 1129 LEU Chi-restraints excluded: chain D residue 298 GLU Chi-restraints excluded: chain D residue 314 VAL Chi-restraints excluded: chain D residue 338 LEU Chi-restraints excluded: chain D residue 387 GLU Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 555 ILE Chi-restraints excluded: chain D residue 585 ASN Chi-restraints excluded: chain D residue 587 ASP Chi-restraints excluded: chain D residue 698 ASP Chi-restraints excluded: chain D residue 798 ASP Chi-restraints excluded: chain D residue 839 ASP Chi-restraints excluded: chain D residue 894 ASP Chi-restraints excluded: chain D residue 923 ILE Chi-restraints excluded: chain D residue 988 LEU Chi-restraints excluded: chain D residue 1045 ILE Chi-restraints excluded: chain D residue 1100 LEU Chi-restraints excluded: chain D residue 1155 GLN Chi-restraints excluded: chain D residue 1171 THR Chi-restraints excluded: chain D residue 1189 ASP Chi-restraints excluded: chain D residue 1239 ASP Chi-restraints excluded: chain e residue 59 ILE Chi-restraints excluded: chain e residue 92 VAL Chi-restraints excluded: chain e residue 95 HIS Chi-restraints excluded: chain e residue 97 GLU Chi-restraints excluded: chain E residue 224 ILE Chi-restraints excluded: chain E residue 333 HIS Chi-restraints excluded: chain E residue 339 LEU Chi-restraints excluded: chain E residue 344 LEU Chi-restraints excluded: chain E residue 375 HIS Chi-restraints excluded: chain E residue 439 MET Chi-restraints excluded: chain E residue 532 ILE Chi-restraints excluded: chain E residue 546 ILE Chi-restraints excluded: chain E residue 595 LEU Chi-restraints excluded: chain E residue 638 LEU Chi-restraints excluded: chain E residue 707 GLU Chi-restraints excluded: chain E residue 708 ILE Chi-restraints excluded: chain E residue 809 MET Chi-restraints excluded: chain E residue 822 ILE Chi-restraints excluded: chain E residue 888 SER Chi-restraints excluded: chain E residue 934 LEU Chi-restraints excluded: chain E residue 1037 LEU Chi-restraints excluded: chain E residue 1064 ASP Chi-restraints excluded: chain E residue 1070 ASP Chi-restraints excluded: chain E residue 1101 MET Chi-restraints excluded: chain E residue 1170 ILE Chi-restraints excluded: chain E residue 1175 ILE Chi-restraints excluded: chain E residue 1185 SER Chi-restraints excluded: chain E residue 1239 ASP Chi-restraints excluded: chain E residue 1245 ILE Chi-restraints excluded: chain F residue 230 HIS Chi-restraints excluded: chain F residue 234 GLN Chi-restraints excluded: chain F residue 366 VAL Chi-restraints excluded: chain F residue 404 SER Chi-restraints excluded: chain F residue 587 ASP Chi-restraints excluded: chain F residue 595 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 822 ILE Chi-restraints excluded: chain F residue 930 THR Chi-restraints excluded: chain F residue 941 THR Chi-restraints excluded: chain F residue 981 ASP Chi-restraints excluded: chain F residue 1064 ASP Chi-restraints excluded: chain F residue 1189 ASP Chi-restraints excluded: chain g residue 90 ASP Chi-restraints excluded: chain g residue 92 VAL Chi-restraints excluded: chain g residue 113 THR Chi-restraints excluded: chain g residue 133 LEU Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 375 HIS Chi-restraints excluded: chain G residue 457 LEU Chi-restraints excluded: chain G residue 562 THR Chi-restraints excluded: chain G residue 822 ILE Chi-restraints excluded: chain G residue 888 SER Chi-restraints excluded: chain G residue 969 VAL Chi-restraints excluded: chain G residue 1064 ASP Chi-restraints excluded: chain G residue 1070 ASP Chi-restraints excluded: chain G residue 1141 MET Chi-restraints excluded: chain G residue 1147 MET Chi-restraints excluded: chain G residue 1239 ASP Chi-restraints excluded: chain G residue 1255 ASN Chi-restraints excluded: chain G residue 1268 THR Chi-restraints excluded: chain H residue 222 GLU Chi-restraints excluded: chain H residue 314 VAL Chi-restraints excluded: chain H residue 334 LEU Chi-restraints excluded: chain H residue 338 LEU Chi-restraints excluded: chain H residue 429 ASN Chi-restraints excluded: chain H residue 446 GLU Chi-restraints excluded: chain H residue 492 THR Chi-restraints excluded: chain H residue 539 ILE Chi-restraints excluded: chain H residue 541 VAL Chi-restraints excluded: chain H residue 542 LEU Chi-restraints excluded: chain H residue 651 THR Chi-restraints excluded: chain H residue 698 ASP Chi-restraints excluded: chain H residue 743 ILE Chi-restraints excluded: chain H residue 814 LEU Chi-restraints excluded: chain H residue 822 ILE Chi-restraints excluded: chain H residue 988 LEU Chi-restraints excluded: chain H residue 1010 ASN Chi-restraints excluded: chain H residue 1027 THR Chi-restraints excluded: chain H residue 1055 LEU Chi-restraints excluded: chain H residue 1119 THR Chi-restraints excluded: chain H residue 1189 ASP Chi-restraints excluded: chain H residue 1239 ASP Chi-restraints excluded: chain H residue 1264 THR Chi-restraints excluded: chain i residue 48 SER Chi-restraints excluded: chain i residue 54 LYS Chi-restraints excluded: chain i residue 103 ASP Chi-restraints excluded: chain i residue 106 THR Chi-restraints excluded: chain i residue 112 ASP Chi-restraints excluded: chain i residue 121 THR Chi-restraints excluded: chain i residue 133 LEU Chi-restraints excluded: chain i residue 139 VAL Chi-restraints excluded: chain I residue 276 VAL Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 361 MET Chi-restraints excluded: chain I residue 483 LEU Chi-restraints excluded: chain I residue 505 MET Chi-restraints excluded: chain I residue 562 THR Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 595 LEU Chi-restraints excluded: chain I residue 616 ASP Chi-restraints excluded: chain I residue 631 ILE Chi-restraints excluded: chain I residue 668 ILE Chi-restraints excluded: chain I residue 803 ILE Chi-restraints excluded: chain I residue 809 MET Chi-restraints excluded: chain I residue 845 THR Chi-restraints excluded: chain I residue 858 THR Chi-restraints excluded: chain I residue 894 ASP Chi-restraints excluded: chain I residue 1070 ASP Chi-restraints excluded: chain I residue 1173 THR Chi-restraints excluded: chain I residue 1197 GLN Chi-restraints excluded: chain I residue 1239 ASP Chi-restraints excluded: chain I residue 1264 THR Chi-restraints excluded: chain I residue 1268 THR Chi-restraints excluded: chain J residue 314 VAL Chi-restraints excluded: chain J residue 338 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 449 ASP Chi-restraints excluded: chain J residue 480 GLU Chi-restraints excluded: chain J residue 503 ARG Chi-restraints excluded: chain J residue 519 ILE Chi-restraints excluded: chain J residue 539 ILE Chi-restraints excluded: chain J residue 541 VAL Chi-restraints excluded: chain J residue 546 ILE Chi-restraints excluded: chain J residue 581 LEU Chi-restraints excluded: chain J residue 615 LYS Chi-restraints excluded: chain J residue 632 LEU Chi-restraints excluded: chain J residue 698 ASP Chi-restraints excluded: chain J residue 822 ILE Chi-restraints excluded: chain J residue 888 SER Chi-restraints excluded: chain J residue 905 ILE Chi-restraints excluded: chain J residue 938 ILE Chi-restraints excluded: chain J residue 967 GLU Chi-restraints excluded: chain J residue 989 SER Chi-restraints excluded: chain J residue 1163 THR Chi-restraints excluded: chain J residue 1189 ASP Chi-restraints excluded: chain J residue 1200 ILE Chi-restraints excluded: chain J residue 1206 ASP Chi-restraints excluded: chain J residue 1239 ASP Chi-restraints excluded: chain J residue 1264 THR Chi-restraints excluded: chain k residue 71 MET Chi-restraints excluded: chain k residue 77 ASP Chi-restraints excluded: chain k residue 80 THR Chi-restraints excluded: chain k residue 133 LEU Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 322 VAL Chi-restraints excluded: chain K residue 334 LEU Chi-restraints excluded: chain K residue 339 LEU Chi-restraints excluded: chain K residue 361 MET Chi-restraints excluded: chain K residue 366 VAL Chi-restraints excluded: chain K residue 469 LEU Chi-restraints excluded: chain K residue 504 LEU Chi-restraints excluded: chain K residue 546 ILE Chi-restraints excluded: chain K residue 595 LEU Chi-restraints excluded: chain K residue 634 LEU Chi-restraints excluded: chain K residue 655 MET Chi-restraints excluded: chain K residue 754 THR Chi-restraints excluded: chain K residue 787 GLN Chi-restraints excluded: chain K residue 809 MET Chi-restraints excluded: chain K residue 822 ILE Chi-restraints excluded: chain K residue 888 SER Chi-restraints excluded: chain K residue 946 ASP Chi-restraints excluded: chain K residue 997 LEU Chi-restraints excluded: chain K residue 1027 THR Chi-restraints excluded: chain K residue 1066 VAL Chi-restraints excluded: chain K residue 1097 GLU Chi-restraints excluded: chain K residue 1118 ASN Chi-restraints excluded: chain K residue 1139 ILE Chi-restraints excluded: chain K residue 1175 ILE Chi-restraints excluded: chain L residue 225 SER Chi-restraints excluded: chain L residue 249 HIS Chi-restraints excluded: chain L residue 298 GLU Chi-restraints excluded: chain L residue 314 VAL Chi-restraints excluded: chain L residue 338 LEU Chi-restraints excluded: chain L residue 366 VAL Chi-restraints excluded: chain L residue 400 GLU Chi-restraints excluded: chain L residue 486 CYS Chi-restraints excluded: chain L residue 539 ILE Chi-restraints excluded: chain L residue 577 ILE Chi-restraints excluded: chain L residue 588 PHE Chi-restraints excluded: chain L residue 660 GLU Chi-restraints excluded: chain L residue 698 ASP Chi-restraints excluded: chain L residue 789 LEU Chi-restraints excluded: chain L residue 822 ILE Chi-restraints excluded: chain L residue 841 ASP Chi-restraints excluded: chain L residue 888 SER Chi-restraints excluded: chain L residue 934 LEU Chi-restraints excluded: chain L residue 935 VAL Chi-restraints excluded: chain L residue 940 GLU Chi-restraints excluded: chain L residue 969 VAL Chi-restraints excluded: chain L residue 1027 THR Chi-restraints excluded: chain L residue 1105 GLU Chi-restraints excluded: chain L residue 1189 ASP Chi-restraints excluded: chain L residue 1206 ASP Chi-restraints excluded: chain L residue 1239 ASP Chi-restraints excluded: chain m residue 73 MET Chi-restraints excluded: chain m residue 99 LYS Chi-restraints excluded: chain m residue 139 VAL Chi-restraints excluded: chain m residue 142 GLU Chi-restraints excluded: chain m residue 165 HIS Chi-restraints excluded: chain M residue 216 ILE Chi-restraints excluded: chain M residue 243 LYS Chi-restraints excluded: chain M residue 298 GLU Chi-restraints excluded: chain M residue 314 VAL Chi-restraints excluded: chain M residue 342 GLU Chi-restraints excluded: chain M residue 361 MET Chi-restraints excluded: chain M residue 367 LEU Chi-restraints excluded: chain M residue 401 LYS Chi-restraints excluded: chain M residue 429 ASN Chi-restraints excluded: chain M residue 546 ILE Chi-restraints excluded: chain M residue 702 LEU Chi-restraints excluded: chain M residue 719 ILE Chi-restraints excluded: chain M residue 800 LEU Chi-restraints excluded: chain M residue 809 MET Chi-restraints excluded: chain M residue 822 ILE Chi-restraints excluded: chain M residue 888 SER Chi-restraints excluded: chain M residue 982 MET Chi-restraints excluded: chain M residue 1064 ASP Chi-restraints excluded: chain M residue 1070 ASP Chi-restraints excluded: chain M residue 1175 ILE Chi-restraints excluded: chain M residue 1185 SER Chi-restraints excluded: chain M residue 1239 ASP Chi-restraints excluded: chain M residue 1268 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1361 random chunks: chunk 857 optimal weight: 0.4980 chunk 1150 optimal weight: 20.0000 chunk 330 optimal weight: 10.0000 chunk 995 optimal weight: 8.9990 chunk 159 optimal weight: 4.9990 chunk 300 optimal weight: 6.9990 chunk 1081 optimal weight: 10.0000 chunk 452 optimal weight: 6.9990 chunk 1110 optimal weight: 8.9990 chunk 136 optimal weight: 20.0000 chunk 199 optimal weight: 4.9990 overall best weight: 4.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 120 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 242 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 342 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 517 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 537 GLN B 542 HIS ** B 972 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 518 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 537 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1118 ASN ** D1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 331 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN ** E 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1244 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 373 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 558 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 601 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F1124 GLN ** G 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 537 GLN ** H 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 654 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 182 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 234 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 249 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 307 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 375 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 550 GLN ** K 859 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 970 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 832 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 852 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L1124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 996 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1000 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M1116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.105705 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2722 r_free = 0.2722 target = 0.068214 restraints weight = 242097.155| |-----------------------------------------------------------------------------| r_work (start): 0.2696 rms_B_bonded: 3.18 r_work: 0.2554 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.2554 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8887 moved from start: 0.2197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 115371 Z= 0.211 Angle : 0.467 8.332 158994 Z= 0.233 Chirality : 0.039 0.150 18351 Planarity : 0.003 0.080 19421 Dihedral : 7.560 80.146 18885 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 27.48 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.95 % Favored : 96.02 % Rotamer: Outliers : 2.77 % Allowed : 15.58 % Favored : 81.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.19 % Cis-general : 0.00 % 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: 1.20 (0.08), residues: 13308 helix: 2.38 (0.08), residues: 4963 sheet: -0.66 (0.13), residues: 1492 loop : 0.01 (0.08), residues: 6853 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP B 890 HIS 0.005 0.001 HIS J 360 PHE 0.015 0.001 PHE D 434 TYR 0.019 0.001 TYR G1151 ARG 0.006 0.000 ARG B1043 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 58211.30 seconds wall clock time: 996 minutes 4.74 seconds (59764.74 seconds total)