Starting phenix.real_space_refine on Tue Mar 12 18:30:59 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7bkc_12209/03_2024/7bkc_12209_updated.pdb" } resolution = 3.0 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= -0.069 sd= 1.898 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 212 atoms to isotropic. 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: 8 Type Number sf(0) Gaussians Mo 2 10.26 5 Fe 212 7.16 5 Zn 4 6.06 5 P 16 5.49 5 S 790 5.16 5 C 40194 2.51 5 N 10932 2.21 5 O 11976 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 59": "OD1" <-> "OD2" Residue "A PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 104": "OE1" <-> "OE2" Residue "A GLU 147": "OE1" <-> "OE2" Residue "A ARG 178": "NH1" <-> "NH2" Residue "A ARG 185": "NH1" <-> "NH2" Residue "A GLU 228": "OE1" <-> "OE2" Residue "A ASP 235": "OD1" <-> "OD2" Residue "A ARG 243": "NH1" <-> "NH2" Residue "A TYR 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 320": "OD1" <-> "OD2" Residue "A PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 356": "OE1" <-> "OE2" Residue "A ASP 363": "OD1" <-> "OD2" Residue "A GLU 370": "OE1" <-> "OE2" Residue "A TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 419": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 448": "NH1" <-> "NH2" Residue "A PHE 450": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 464": "OE1" <-> "OE2" Residue "A PHE 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 478": "OE1" <-> "OE2" Residue "A GLU 501": "OE1" <-> "OE2" Residue "A ASP 503": "OD1" <-> "OD2" Residue "A ASP 565": "OD1" <-> "OD2" Residue "A PHE 653": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 23": "OD1" <-> "OD2" Residue "F ASP 100": "OD1" <-> "OD2" Residue "F PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 6": "OD1" <-> "OD2" Residue "E GLU 22": "OE1" <-> "OE2" Residue "E ASP 41": "OD1" <-> "OD2" Residue "E ASP 51": "OD1" <-> "OD2" Residue "E TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 54": "OD1" <-> "OD2" Residue "E PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 166": "OE1" <-> "OE2" Residue "E ASP 177": "OD1" <-> "OD2" Residue "E GLU 180": "OE1" <-> "OE2" Residue "E GLU 182": "OE1" <-> "OE2" Residue "E ARG 191": "NH1" <-> "NH2" Residue "E GLU 267": "OE1" <-> "OE2" Residue "E TYR 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 355": "OE1" <-> "OE2" Residue "E GLU 370": "OE1" <-> "OE2" Residue "E ASP 380": "OD1" <-> "OD2" Residue "E PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 411": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 24": "OD1" <-> "OD2" Residue "C TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 82": "OD1" <-> "OD2" Residue "C TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 106": "OD1" <-> "OD2" Residue "C ASP 119": "OD1" <-> "OD2" Residue "C TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 179": "OE1" <-> "OE2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 129": "OD1" <-> "OD2" Residue "B ASP 130": "OD1" <-> "OD2" Residue "B TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 218": "OE1" <-> "OE2" Residue "B GLU 225": "OE1" <-> "OE2" Residue "B ASP 229": "OD1" <-> "OD2" Residue "B GLU 266": "OE1" <-> "OE2" Residue "D TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 37": "OE1" <-> "OE2" Residue "D PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 83": "OD1" <-> "OD2" Residue "D PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 164": "OD1" <-> "OD2" Residue "D ASP 214": "OD1" <-> "OD2" Residue "D PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 248": "OD1" <-> "OD2" Residue "D PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 446": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 492": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 545": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 560": "NH1" <-> "NH2" Residue "I PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 55": "OE1" <-> "OE2" Residue "I ARG 74": "NH1" <-> "NH2" Residue "I TYR 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 245": "OD1" <-> "OD2" Residue "I TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 108": "OD1" <-> "OD2" Residue "L GLU 117": "OE1" <-> "OE2" Residue "L TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 132": "OD1" <-> "OD2" Residue "G PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 80": "NH1" <-> "NH2" Residue "G TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 112": "NH1" <-> "NH2" Residue "G PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 133": "OE1" <-> "OE2" Residue "G ARG 136": "NH1" <-> "NH2" Residue "G ASP 142": "OD1" <-> "OD2" Residue "G PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 198": "OE1" <-> "OE2" Residue "G TYR 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 289": "OD1" <-> "OD2" Residue "G ASP 299": "OD1" <-> "OD2" Residue "G ASP 317": "OD1" <-> "OD2" Residue "G GLU 318": "OE1" <-> "OE2" Residue "G PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 344": "OD1" <-> "OD2" Residue "G GLU 346": "OE1" <-> "OE2" Residue "G PHE 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 424": "OD1" <-> "OD2" Residue "G ASP 436": "OD1" <-> "OD2" Residue "G TYR 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 482": "OD1" <-> "OD2" Residue "G TYR 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 537": "OD1" <-> "OD2" Residue "G PHE 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 16": "OE1" <-> "OE2" Residue "J TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 63": "OE1" <-> "OE2" Residue "J TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 35": "OD1" <-> "OD2" Residue "K GLU 45": "OE1" <-> "OE2" Residue "K GLU 49": "OE1" <-> "OE2" Residue "K ASP 67": "OD1" <-> "OD2" Residue "K PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 100": "OE1" <-> "OE2" Residue "K GLU 107": "OE1" <-> "OE2" Residue "K ASP 121": "OD1" <-> "OD2" Residue "K ASP 132": "OD1" <-> "OD2" Residue "H TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 21": "NH1" <-> "NH2" Residue "H ASP 26": "OD1" <-> "OD2" Residue "H ASP 30": "OD1" <-> "OD2" Residue "H GLU 43": "OE1" <-> "OE2" Residue "H ASP 148": "OD1" <-> "OD2" Residue "H ASP 201": "OD1" <-> "OD2" Residue "H ASP 211": "OD1" <-> "OD2" Residue "H PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 266": "OD1" <-> "OD2" Residue "H ASP 340": "OD1" <-> "OD2" Residue "H TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 423": "OD1" <-> "OD2" Residue "H GLU 424": "OE1" <-> "OE2" Residue "a TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 59": "OD1" <-> "OD2" Residue "a PHE 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 104": "OE1" <-> "OE2" Residue "a GLU 147": "OE1" <-> "OE2" Residue "a ARG 178": "NH1" <-> "NH2" Residue "a ARG 185": "NH1" <-> "NH2" Residue "a GLU 228": "OE1" <-> "OE2" Residue "a ASP 235": "OD1" <-> "OD2" Residue "a ARG 243": "NH1" <-> "NH2" Residue "a TYR 290": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 320": "OD1" <-> "OD2" Residue "a PHE 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 356": "OE1" <-> "OE2" Residue "a ASP 363": "OD1" <-> "OD2" Residue "a GLU 370": "OE1" <-> "OE2" Residue "a TYR 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 419": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 448": "NH1" <-> "NH2" Residue "a PHE 450": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 459": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 464": "OE1" <-> "OE2" Residue "a PHE 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 478": "OE1" <-> "OE2" Residue "a GLU 501": "OE1" <-> "OE2" Residue "a ASP 503": "OD1" <-> "OD2" Residue "a ASP 565": "OD1" <-> "OD2" Residue "a PHE 653": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 19": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 23": "OD1" <-> "OD2" Residue "f ASP 100": "OD1" <-> "OD2" Residue "f PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 6": "OD1" <-> "OD2" Residue "e GLU 22": "OE1" <-> "OE2" Residue "e ASP 41": "OD1" <-> "OD2" Residue "e ASP 51": "OD1" <-> "OD2" Residue "e TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 54": "OD1" <-> "OD2" Residue "e PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 166": "OE1" <-> "OE2" Residue "e ASP 177": "OD1" <-> "OD2" Residue "e GLU 180": "OE1" <-> "OE2" Residue "e GLU 182": "OE1" <-> "OE2" Residue "e ARG 191": "NH1" <-> "NH2" Residue "e GLU 267": "OE1" <-> "OE2" Residue "e TYR 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 355": "OE1" <-> "OE2" Residue "e GLU 370": "OE1" <-> "OE2" Residue "e ASP 380": "OD1" <-> "OD2" Residue "e PHE 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 411": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 24": "OD1" <-> "OD2" Residue "c TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 82": "OD1" <-> "OD2" Residue "c TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 106": "OD1" <-> "OD2" Residue "c ASP 119": "OD1" <-> "OD2" Residue "c TYR 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "b ARG 15": "NH1" <-> "NH2" Residue "b PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 129": "OD1" <-> "OD2" Residue "b ASP 130": "OD1" <-> "OD2" Residue "b TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 218": "OE1" <-> "OE2" Residue "b GLU 225": "OE1" <-> "OE2" Residue "b ASP 229": "OD1" <-> "OD2" Residue "b GLU 266": "OE1" <-> "OE2" Residue "d TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 37": "OE1" <-> "OE2" Residue "d PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 83": "OD1" <-> "OD2" Residue "d PHE 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 162": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 164": "OD1" <-> "OD2" Residue "d ASP 214": "OD1" <-> "OD2" Residue "d PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 248": "OD1" <-> "OD2" Residue "d PHE 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 346": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 407": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 429": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 446": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 492": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 545": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 555": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 560": "NH1" <-> "NH2" Residue "i PHE 15": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 55": "OE1" <-> "OE2" Residue "i ARG 74": "NH1" <-> "NH2" Residue "i TYR 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 239": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 245": "OD1" <-> "OD2" Residue "i TYR 259": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 108": "OD1" <-> "OD2" Residue "l GLU 117": "OE1" <-> "OE2" Residue "l TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ASP 132": "OD1" <-> "OD2" Residue "g PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 80": "NH1" <-> "NH2" Residue "g TYR 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 112": "NH1" <-> "NH2" Residue "g PHE 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 133": "OE1" <-> "OE2" Residue "g ARG 136": "NH1" <-> "NH2" Residue "g ASP 142": "OD1" <-> "OD2" Residue "g PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 198": "OE1" <-> "OE2" Residue "g TYR 247": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 282": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 289": "OD1" <-> "OD2" Residue "g ASP 299": "OD1" <-> "OD2" Residue "g ASP 317": "OD1" <-> "OD2" Residue "g GLU 318": "OE1" <-> "OE2" Residue "g PHE 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 330": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 344": "OD1" <-> "OD2" Residue "g GLU 346": "OE1" <-> "OE2" Residue "g PHE 397": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 424": "OD1" <-> "OD2" Residue "g ASP 436": "OD1" <-> "OD2" Residue "g TYR 442": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 482": "OD1" <-> "OD2" Residue "g TYR 499": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 537": "OD1" <-> "OD2" Residue "g PHE 542": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 553": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 16": "OE1" <-> "OE2" Residue "j TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 63": "OE1" <-> "OE2" Residue "j TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 8": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ASP 35": "OD1" <-> "OD2" Residue "k GLU 45": "OE1" <-> "OE2" Residue "k GLU 49": "OE1" <-> "OE2" Residue "k ASP 67": "OD1" <-> "OD2" Residue "k PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 100": "OE1" <-> "OE2" Residue "k GLU 107": "OE1" <-> "OE2" Residue "k ASP 121": "OD1" <-> "OD2" Residue "k ASP 132": "OD1" <-> "OD2" Residue "h TYR 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 21": "NH1" <-> "NH2" Residue "h ASP 26": "OD1" <-> "OD2" Residue "h ASP 30": "OD1" <-> "OD2" Residue "h GLU 43": "OE1" <-> "OE2" Residue "h ASP 148": "OD1" <-> "OD2" Residue "h ASP 201": "OD1" <-> "OD2" Residue "h ASP 211": "OD1" <-> "OD2" Residue "h PHE 218": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 253": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 257": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 266": "OD1" <-> "OD2" Residue "h ASP 340": "OD1" <-> "OD2" Residue "h TYR 401": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 423": "OD1" <-> "OD2" Residue "h GLU 424": "OE1" <-> "OE2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 64126 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 5011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 662, 5011 Classifications: {'peptide': 662} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 627} Chain: "F" Number of atoms: 1073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1073 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 5, 'TRANS': 131} Chain: "E" Number of atoms: 3151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 411, 3151 Classifications: {'peptide': 411} Link IDs: {'PTRANS': 17, 'TRANS': 393} Chain: "C" Number of atoms: 1498 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1498 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 13, 'TRANS': 175} Chain: "B" Number of atoms: 2304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 296, 2304 Classifications: {'peptide': 296} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 282} Chain: "D" Number of atoms: 4251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4251 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 29, 'TRANS': 519} Chain breaks: 1 Chain: "I" Number of atoms: 1996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 1996 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 5, 'TRANS': 258} Chain: "L" Number of atoms: 576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 576 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "G" Number of atoms: 4455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 568, 4455 Classifications: {'peptide': 568} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 541} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'KCX:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 1007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1007 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 7, 'TRANS': 123} Chain: "M" Number of atoms: 487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 487 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 3, 'TRANS': 61} Chain: "K" Number of atoms: 2423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2423 Classifications: {'peptide': 321} Link IDs: {'PTRANS': 16, 'TRANS': 304} Chain breaks: 1 Chain: "H" Number of atoms: 3416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3416 Classifications: {'peptide': 438} Link IDs: {'PTRANS': 22, 'TRANS': 415} Chain: "a" Number of atoms: 5011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 662, 5011 Classifications: {'peptide': 662} Link IDs: {'PCIS': 1, 'PTRANS': 33, 'TRANS': 627} Chain: "f" Number of atoms: 1073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 137, 1073 Classifications: {'peptide': 137} Link IDs: {'PTRANS': 5, 'TRANS': 131} Chain: "e" Number of atoms: 3151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 411, 3151 Classifications: {'peptide': 411} Link IDs: {'PTRANS': 17, 'TRANS': 393} Chain: "c" Number of atoms: 1498 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1498 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 13, 'TRANS': 175} Chain: "b" Number of atoms: 2304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 296, 2304 Classifications: {'peptide': 296} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 282} Chain: "d" Number of atoms: 4251 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4251 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 29, 'TRANS': 519} Chain breaks: 1 Chain: "i" Number of atoms: 1996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 1996 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 5, 'TRANS': 258} Chain: "l" Number of atoms: 576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 79, 576 Classifications: {'peptide': 79} Link IDs: {'PTRANS': 5, 'TRANS': 73} Chain: "g" Number of atoms: 4455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 568, 4455 Classifications: {'peptide': 568} Link IDs: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 541} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'KCX:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "j" Number of atoms: 1007 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 1007 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 7, 'TRANS': 123} Chain: "m" Number of atoms: 487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 487 Classifications: {'peptide': 65} Link IDs: {'PTRANS': 3, 'TRANS': 61} Chain: "k" Number of atoms: 2423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 321, 2423 Classifications: {'peptide': 321} Link IDs: {'PTRANS': 16, 'TRANS': 304} Chain breaks: 1 Chain: "h" Number of atoms: 3416 Number of conformers: 1 Conformer: "" Number of residues, atoms: 438, 3416 Classifications: {'peptide': 438} Link IDs: {'PTRANS': 22, 'TRANS': 415} Chain: "A" Number of atoms: 101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 101 Unusual residues: {'FAD': 1, 'SF4': 6} Classifications: {'undetermined': 7} Link IDs: {None: 6} Chain: "F" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 85 Unusual residues: {'FAD': 1, 'SF4': 4} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "C" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'9S8': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 48 Unusual residues: {'SF4': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "H" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 103 Unusual residues: {' MO': 1, 'MGD': 2, 'SF4': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "a" Number of atoms: 101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 101 Unusual residues: {'FAD': 1, 'SF4': 6} Classifications: {'undetermined': 7} Link IDs: {None: 6} Chain: "f" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 85 Unusual residues: {'FAD': 1, 'SF4': 4} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "c" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "b" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'9S8': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "d" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "l" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "g" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "m" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "k" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 48 Unusual residues: {'SF4': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "h" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 103 Unusual residues: {' MO': 1, 'MGD': 2, 'SF4': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 3141 SG CYS A 420 137.856 120.677 86.430 1.00 25.60 S ATOM 3008 SG CYS A 402 139.837 123.067 80.414 1.00 24.42 S ATOM 3147 SG CYS A 421 142.691 118.581 82.723 1.00 23.19 S ATOM 3107 SG CYS A 416 142.606 123.912 86.221 1.00 24.09 S ATOM 509 SG CYS A 74 160.983 147.543 105.738 1.00 34.55 S ATOM 61 SG CYS A 14 167.654 149.584 105.745 1.00 33.40 S ATOM 77 SG CYS A 16 165.694 147.432 101.298 1.00 39.46 S ATOM 327 SG CYS A 49 165.983 144.010 107.249 1.00 44.62 S ATOM 4595 SG CYS A 610 131.532 149.501 117.776 1.00 16.99 S ATOM 4800 SG CYS A 639 134.778 155.139 118.546 1.00 14.78 S ATOM 4783 SG CYS A 636 135.978 151.875 113.730 1.00 19.06 S ATOM 4764 SG CYS A 633 137.714 150.007 119.853 1.00 23.69 S ATOM 4533 SG CYS A 600 130.071 160.932 126.915 1.00 21.92 S ATOM 4548 SG CYS A 603 126.467 162.782 121.783 1.00 15.83 S ATOM 4566 SG CYS A 606 129.351 157.687 121.368 1.00 17.66 S ATOM 4825 SG CYS A 643 132.804 162.892 121.268 1.00 15.02 S ATOM 1949 SG CYS A 264 113.113 100.467 112.249 1.00 45.93 S ATOM 2355 SG CYS A 318 110.118 104.670 115.466 1.00 46.09 S ATOM 1967 SG CYS A 267 111.761 105.297 109.058 1.00 36.95 S ATOM 1931 SG CYS A 261 116.232 106.244 113.428 1.00 48.22 S ATOM 2328 SG CYS A 314 105.921 109.105 110.124 1.00 39.06 S ATOM 2288 SG CYS A 308 105.260 114.119 107.005 1.00 37.05 S ATOM 2310 SG CYS A 311 101.558 108.792 106.002 1.00 36.71 S ATOM 1991 SG CYS A 271 106.916 108.805 103.496 1.00 32.03 S ATOM 5101 SG CYS F 14 142.119 151.788 103.689 1.00 20.48 S ATOM 5499 SG CYS F 68 139.533 149.444 102.983 1.00 22.41 S ATOM 5319 SG CYS F 43 137.698 152.138 108.129 1.00 16.75 S ATOM 5538 SG CYS F 73 136.117 149.946 106.428 1.00 22.68 S ATOM 8414 SG CYS E 308 130.252 169.077 121.347 1.00 13.37 S ATOM 8396 SG CYS E 306 128.126 174.858 118.893 1.00 16.79 S ATOM 8437 SG CYS E 311 133.649 174.651 120.296 1.00 19.40 S ATOM 8325 SG CYS E 296 131.918 186.388 122.103 1.00 22.09 S ATOM 8759 SG CYS E 352 130.435 188.250 116.704 1.00 18.90 S ATOM 8348 SG CYS E 299 130.591 181.777 118.327 1.00 17.50 S ATOM 8302 SG CYS E 293 136.064 184.790 117.401 1.00 22.99 S ATOM 8375 SG CYS E 303 124.397 176.453 117.539 1.00 12.71 S ATOM 8708 SG CYS E 345 119.593 180.035 117.223 1.00 18.14 S ATOM 8686 SG CYS E 342 121.727 177.540 111.616 1.00 16.75 S ATOM 8727 SG CYS E 348 124.653 182.210 114.828 1.00 17.49 S ATOM 6838 SG CYS E 103 112.864 181.229 117.378 1.00 17.79 S ATOM 7043 SG CYS E 129 108.274 184.665 115.642 1.00 22.43 S ATOM 7544 SG CYS E 193 111.481 181.134 110.948 1.00 22.97 S ATOM 7516 SG CYS E 190 113.277 186.655 113.670 1.00 29.27 S ATOM 9971 SG CYS C 94 162.130 109.621 63.928 1.00 21.73 S ATOM 9650 SG CYS C 54 161.974 114.453 59.136 1.00 20.77 S ATOM 9927 SG CYS C 88 161.975 108.169 57.914 1.00 25.41 S ATOM 9947 SG CYS C 91 167.029 111.481 60.719 1.00 24.23 S ATOM 9610 SG CYS C 47 157.299 115.286 71.852 1.00 21.58 S ATOM 9627 SG CYS C 50 157.462 113.478 66.098 1.00 19.58 S ATOM 9583 SG CYS C 44 152.796 111.066 69.262 1.00 24.10 S ATOM 10003 SG CYS C 98 158.852 109.553 71.530 1.00 22.88 S ATOM 10817 SG CYS B 10 175.373 95.298 47.339 1.00 43.94 S ATOM 11047 SG CYS B 42 172.129 94.756 49.071 1.00 44.18 S ATOM 11324 SG CYS B 79 177.556 101.082 54.184 1.00 33.37 S ATOM 11342 SG CYS B 82 176.819 97.157 53.818 1.00 35.70 S ATOM 11053 SG CYS B 43 173.810 95.789 53.971 1.00 42.93 S ATOM 11342 SG CYS B 82 176.819 97.157 53.818 1.00 35.70 S ATOM 11945 SG CYS B 157 171.912 110.309 60.213 1.00 29.86 S ATOM 12278 SG CYS B 197 170.268 111.355 56.328 1.00 28.61 S ATOM 12549 SG CYS B 235 177.193 104.445 54.535 1.00 36.06 S ATOM 12573 SG CYS B 238 176.414 108.584 54.978 1.00 36.24 S ATOM 12284 SG CYS B 198 174.008 110.820 53.078 1.00 28.31 S ATOM 12573 SG CYS B 238 176.414 108.584 54.978 1.00 36.24 S ATOM 13121 SG CYS D 15 131.881 193.076 132.817 1.00 21.69 S ATOM 13167 SG CYS D 22 129.890 196.023 127.768 1.00 19.12 S ATOM 13373 SG CYS D 50 134.877 191.448 127.880 1.00 18.54 S ATOM 13146 SG CYS D 18 135.645 197.366 129.770 1.00 26.56 S ATOM 19709 SG CYS L 119 86.403 136.295 83.535 1.00 43.58 S ATOM 19724 SG CYS L 122 80.242 134.050 82.748 1.00 37.39 S ATOM 19742 SG CYS L 125 83.164 136.177 78.525 1.00 38.09 S ATOM 19435 SG CYS L 83 80.734 139.969 82.781 1.00 31.04 S ATOM 19768 SG CYS L 129 82.066 138.273 69.517 1.00 37.54 S ATOM 19371 SG CYS L 73 84.284 144.663 69.711 1.00 44.76 S ATOM 19410 SG CYS L 79 81.257 142.718 74.603 1.00 29.12 S ATOM 19388 SG CYS L 76 78.426 141.918 69.544 1.00 31.95 S ATOM 25726 SG CYS M 218 52.085 94.619 76.457 1.00 57.47 S ATOM 25705 SG CYS M 215 52.484 89.926 73.519 1.00 59.91 S ATOM 25464 SG CYS M 184 54.447 95.243 70.524 1.00 54.22 S ATOM 25687 SG CYS M 212 49.093 94.908 70.521 1.00 58.92 S ATOM 25420 SG CYS M 177 57.732 100.295 85.140 1.00 46.42 S ATOM 25751 SG CYS M 222 53.502 97.557 84.520 1.00 49.12 S ATOM 25438 SG CYS M 180 55.876 100.161 78.754 1.00 48.22 S ATOM 25398 SG CYS M 174 53.701 103.590 83.415 1.00 52.96 S ATOM 27803 SG CYS K 333 77.210 132.760 91.792 1.00 30.11 S ATOM 27477 SG CYS K 288 73.393 128.275 89.017 1.00 26.56 S ATOM 27458 SG CYS K 285 76.266 133.409 86.024 1.00 30.95 S ATOM 27437 SG CYS K 281 71.445 133.723 89.242 1.00 34.78 S ATOM 27740 SG CYS K 323 74.033 120.163 97.191 1.00 23.93 S ATOM 27505 SG CYS K 292 74.200 120.006 90.400 1.00 24.80 S ATOM 27762 SG CYS K 326 79.411 119.813 93.552 1.00 23.64 S ATOM 27777 SG CYS K 329 77.015 124.578 94.353 1.00 26.23 S ATOM 26159 SG CYS K 47 97.880 119.226 97.584 1.00 31.82 S ATOM 26402 SG CYS K 81 99.860 113.532 98.823 1.00 32.37 S ATOM 26378 SG CYS K 78 101.386 115.602 93.682 1.00 37.63 S ATOM 26419 SG CYS K 84 95.538 113.768 94.289 1.00 28.06 S ATOM 26113 SG CYS K 40 84.569 118.180 92.760 1.00 25.36 S ATOM 26448 SG CYS K 88 87.501 113.274 92.191 1.00 27.02 S ATOM 26131 SG CYS K 43 90.562 119.314 93.157 1.00 25.92 S ATOM 26096 SG CYS K 37 88.274 118.207 87.831 1.00 26.92 S ATOM 27264 SG CYS K 259 64.392 100.850 91.959 1.00 31.85 S ATOM 26735 SG CYS K 125 67.002 95.633 88.484 1.00 40.15 S ATOM 26781 SG CYS K 131 68.673 101.340 86.764 1.00 34.13 S ATOM 26759 SG CYS K 128 63.997 100.882 86.178 1.00 38.62 S ATOM 26810 SG CYS K 135 74.197 107.626 87.151 1.00 28.89 S ATOM 27187 SG CYS K 249 76.630 106.663 93.512 1.00 32.77 S ATOM 27237 SG CYS K 255 70.811 105.659 92.187 1.00 28.46 S ATOM 27206 SG CYS K 252 72.567 111.089 91.531 1.00 26.78 S ATOM 29146 SG CYS H 122 64.831 147.482 52.840 1.00 39.16 S ATOM 28344 SG CYS H 17 71.116 151.004 68.545 1.00 35.68 S ATOM 28322 SG CYS H 13 71.113 149.548 63.206 1.00 35.09 S ATOM 28505 SG CYS H 38 76.995 150.029 65.257 1.00 33.73 S ATOM 28297 SG CYS H 10 74.931 154.873 64.972 1.00 37.65 S ATOM 34789 SG CYS a 420 158.611 122.034 86.398 1.00 25.60 S ATOM 34656 SG CYS a 402 156.614 119.645 80.387 1.00 24.42 S ATOM 34795 SG CYS a 421 153.767 124.132 82.703 1.00 23.19 S ATOM 34755 SG CYS a 416 153.859 118.801 86.200 1.00 24.09 S ATOM 32157 SG CYS a 74 135.522 95.174 105.760 1.00 34.55 S ATOM 31709 SG CYS a 14 128.850 93.136 105.784 1.00 33.40 S ATOM 31725 SG CYS a 16 130.800 95.287 101.332 1.00 39.46 S ATOM 31975 SG CYS a 49 130.527 98.709 107.284 1.00 44.62 S ATOM 36243 SG CYS a 610 165.002 93.205 117.726 1.00 16.99 S ATOM 36448 SG CYS a 639 161.756 87.568 118.503 1.00 14.78 S ATOM 36431 SG CYS a 636 160.545 90.833 113.690 1.00 19.06 S ATOM 36412 SG CYS a 633 158.825 92.701 119.818 1.00 23.69 S ATOM 36181 SG CYS a 600 166.481 81.772 126.860 1.00 21.92 S ATOM 36196 SG CYS a 603 170.072 79.922 121.719 1.00 15.83 S ATOM 36214 SG CYS a 606 167.189 85.018 121.311 1.00 17.66 S ATOM 36473 SG CYS a 643 163.734 79.814 121.219 1.00 15.02 S ATOM 33597 SG CYS a 264 183.424 142.233 112.158 1.00 45.93 S ATOM 34003 SG CYS a 318 186.426 138.029 115.367 1.00 46.09 S ATOM 33615 SG CYS a 267 184.767 137.403 108.963 1.00 36.95 S ATOM 33579 SG CYS a 261 180.306 136.457 113.344 1.00 48.22 S ATOM 33976 SG CYS a 314 190.608 133.593 110.015 1.00 39.06 S ATOM 33936 SG CYS a 308 191.260 128.579 106.894 1.00 37.05 S ATOM 33958 SG CYS a 311 194.961 133.905 105.882 1.00 36.71 S ATOM 33639 SG CYS a 271 189.597 133.894 103.389 1.00 32.03 S ATOM 36749 SG CYS f 14 154.380 90.923 103.665 1.00 20.48 S ATOM 37147 SG CYS f 68 156.965 93.266 102.952 1.00 22.41 S ATOM 36967 SG CYS f 43 158.811 90.571 108.094 1.00 16.75 S ATOM 37186 SG CYS f 73 160.389 92.763 106.389 1.00 22.68 S ATOM 40062 SG CYS e 308 166.284 73.628 121.292 1.00 13.37 S ATOM 40044 SG CYS e 306 168.402 67.847 118.832 1.00 16.79 S ATOM 40085 SG CYS e 311 162.882 68.055 120.248 1.00 19.40 S ATOM 39973 SG CYS e 296 164.615 56.318 122.050 1.00 22.09 S ATOM 40407 SG CYS e 352 166.084 54.456 116.647 1.00 18.90 S ATOM 39996 SG CYS e 299 165.933 60.928 118.271 1.00 17.50 S ATOM 39950 SG CYS e 293 160.458 57.917 117.358 1.00 22.99 S ATOM 40023 SG CYS e 303 172.127 66.250 117.468 1.00 12.71 S ATOM 40356 SG CYS e 345 176.929 62.667 117.140 1.00 18.14 S ATOM 40334 SG CYS e 342 174.782 65.163 111.539 1.00 16.75 S ATOM 40375 SG CYS e 348 171.862 60.494 114.758 1.00 17.49 S ATOM 38486 SG CYS e 103 183.658 61.470 117.279 1.00 17.79 S ATOM 38691 SG CYS e 129 188.243 58.033 115.531 1.00 22.43 S ATOM 39192 SG CYS e 193 185.025 61.566 110.845 1.00 22.97 S ATOM 39164 SG CYS e 190 183.235 56.045 113.571 1.00 29.27 S ATOM 41619 SG CYS c 94 134.285 133.101 63.957 1.00 21.73 S ATOM 41298 SG CYS c 54 134.428 128.269 59.164 1.00 20.77 S ATOM 41575 SG CYS c 88 134.426 134.553 57.943 1.00 25.41 S ATOM 41595 SG CYS c 91 129.378 131.243 60.760 1.00 24.23 S ATOM 41258 SG CYS c 47 139.134 127.433 71.869 1.00 21.58 S ATOM 41275 SG CYS c 50 138.957 129.242 66.115 1.00 19.58 S ATOM 41231 SG CYS c 44 143.632 131.652 69.268 1.00 24.10 S ATOM 41651 SG CYS c 98 137.582 133.167 71.551 1.00 22.88 S ATOM 42465 SG CYS b 10 121.007 147.430 47.402 1.00 43.94 S ATOM 42695 SG CYS b 42 124.255 147.971 49.126 1.00 44.18 S ATOM 42972 SG CYS b 79 118.838 141.646 54.252 1.00 33.37 S ATOM 42990 SG CYS b 82 119.576 145.571 53.884 1.00 35.70 S ATOM 42701 SG CYS b 43 122.586 146.938 54.030 1.00 42.93 S ATOM 42990 SG CYS b 82 119.576 145.571 53.884 1.00 35.70 S ATOM 43593 SG CYS b 157 124.494 132.417 60.266 1.00 29.86 S ATOM 43926 SG CYS b 197 126.128 131.370 56.377 1.00 28.61 S ATOM 44197 SG CYS b 235 119.201 138.283 54.602 1.00 36.06 S ATOM 44221 SG CYS b 238 119.980 134.144 55.042 1.00 36.24 S ATOM 43932 SG CYS b 198 122.380 131.907 53.136 1.00 28.31 S ATOM 44221 SG CYS b 238 119.980 134.144 55.042 1.00 36.24 S ATOM 44769 SG CYS d 15 164.676 49.629 132.763 1.00 21.69 S ATOM 44815 SG CYS d 22 166.653 46.681 127.709 1.00 19.12 S ATOM 45021 SG CYS d 50 161.668 51.258 127.834 1.00 18.54 S ATOM 44794 SG CYS d 18 160.903 45.340 129.725 1.00 26.56 S ATOM 51357 SG CYS l 119 210.051 106.400 83.375 1.00 43.58 S ATOM 51372 SG CYS l 122 216.211 108.643 82.574 1.00 37.39 S ATOM 51390 SG CYS l 125 213.278 106.517 78.358 1.00 38.09 S ATOM 51083 SG CYS l 83 215.717 102.724 82.608 1.00 31.04 S ATOM 51416 SG CYS l 129 214.353 104.421 69.347 1.00 37.54 S ATOM 51019 SG CYS l 73 212.133 98.032 69.546 1.00 44.76 S ATOM 51058 SG CYS l 79 215.173 99.976 74.431 1.00 29.12 S ATOM 51036 SG CYS l 76 217.992 100.775 69.365 1.00 31.95 S ATOM 57374 SG CYS m 218 244.366 148.064 76.218 1.00 57.47 S ATOM 57353 SG CYS m 215 243.961 152.758 73.281 1.00 59.91 S ATOM 57112 SG CYS m 184 241.989 147.442 70.290 1.00 54.22 S ATOM 57335 SG CYS m 212 247.343 147.775 70.274 1.00 58.92 S ATOM 57068 SG CYS m 177 238.738 142.390 84.914 1.00 46.42 S ATOM 57399 SG CYS m 222 242.968 145.126 84.284 1.00 49.12 S ATOM 57086 SG CYS m 180 240.579 142.523 78.524 1.00 48.22 S ATOM 57046 SG CYS m 174 242.764 139.093 83.179 1.00 52.96 S ATOM 59451 SG CYS k 333 219.266 109.931 91.611 1.00 30.11 S ATOM 59125 SG CYS k 288 223.077 114.415 88.827 1.00 26.56 S ATOM 59106 SG CYS k 285 220.195 109.282 85.840 1.00 30.95 S ATOM 59085 SG CYS k 281 225.024 108.966 89.046 1.00 34.78 S ATOM 59388 SG CYS k 323 222.460 122.526 97.003 1.00 23.93 S ATOM 59153 SG CYS k 292 222.277 122.684 90.213 1.00 24.80 S ATOM 59410 SG CYS k 326 217.073 122.878 93.377 1.00 23.64 S ATOM 59425 SG CYS k 329 219.470 118.112 94.172 1.00 26.23 S ATOM 57807 SG CYS k 47 198.615 123.470 97.454 1.00 31.82 S ATOM 58050 SG CYS k 81 196.640 129.165 98.698 1.00 32.37 S ATOM 58026 SG CYS k 78 195.100 127.096 93.561 1.00 37.63 S ATOM 58067 SG CYS k 84 200.950 128.928 94.154 1.00 28.06 S ATOM 57761 SG CYS k 40 211.914 124.513 92.597 1.00 25.36 S ATOM 58096 SG CYS k 88 208.982 129.419 92.036 1.00 27.02 S ATOM 57779 SG CYS k 43 205.922 123.380 93.009 1.00 25.92 S ATOM 57744 SG CYS k 37 208.197 124.487 87.677 1.00 26.92 S ATOM 58912 SG CYS k 259 232.095 141.836 91.749 1.00 31.85 S ATOM 58383 SG CYS k 125 229.478 147.054 88.281 1.00 40.15 S ATOM 58429 SG CYS k 131 227.801 141.348 86.565 1.00 34.13 S ATOM 58407 SG CYS k 128 232.476 141.805 85.967 1.00 38.62 S ATOM 58458 SG CYS k 135 222.276 135.064 86.965 1.00 28.89 S ATOM 58835 SG CYS k 249 219.859 136.027 93.332 1.00 32.77 S ATOM 58885 SG CYS k 255 225.675 137.029 91.993 1.00 28.46 S ATOM 58854 SG CYS k 252 223.915 131.600 91.340 1.00 26.78 S ATOM 60794 SG CYS h 122 231.544 95.208 52.627 1.00 39.16 S ATOM 59992 SG CYS h 17 225.296 91.687 68.347 1.00 35.68 S ATOM 59970 SG CYS h 13 225.286 93.143 63.008 1.00 35.09 S ATOM 60153 SG CYS h 38 219.409 92.664 65.074 1.00 33.73 S ATOM 59945 SG CYS h 10 221.471 87.819 64.783 1.00 37.65 S Time building chain proxies: 24.70, per 1000 atoms: 0.39 Number of scatterers: 64126 At special positions: 0 Unit cell: (297.135, 243.567, 178.281, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Mo 2 41.97 Zn 4 29.99 Fe 212 26.01 S 790 16.00 P 16 15.00 O 11976 8.00 N 10932 7.00 C 40194 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS A 198 " - pdb=" SG CYS A 201 " distance=2.07 Simple disulfide: pdb=" SG CYS a 198 " - pdb=" SG CYS a 201 " distance=2.07 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=14, symmetry=0 Number of additional bonds: simple=14, symmetry=0 Coordination: Other bonds: Time building additional restraints: 19.91 Conformation dependent library (CDL) restraints added in 8.5 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES F 201 " pdb="FE2 FES F 201 " - pdb=" SG CYS F 73 " pdb="FE2 FES F 201 " - pdb=" SG CYS F 43 " pdb="FE1 FES F 201 " - pdb=" SG CYS F 14 " pdb="FE1 FES F 201 " - pdb=" SG CYS F 68 " pdb=" FES f 201 " pdb="FE2 FES f 201 " - pdb=" SG CYS f 73 " pdb="FE2 FES f 201 " - pdb=" SG CYS f 43 " pdb="FE1 FES f 201 " - pdb=" SG CYS f 14 " pdb="FE1 FES f 201 " - pdb=" SG CYS f 68 " pdb=" SF4 A 701 " pdb="FE1 SF4 A 701 " - pdb=" SG CYS A 420 " pdb="FE3 SF4 A 701 " - pdb=" SG CYS A 421 " pdb="FE4 SF4 A 701 " - pdb=" SG CYS A 416 " pdb="FE2 SF4 A 701 " - pdb=" SG CYS A 402 " pdb=" SF4 A 703 " pdb="FE2 SF4 A 703 " - pdb=" SG CYS A 14 " pdb="FE4 SF4 A 703 " - pdb=" SG CYS A 49 " pdb="FE1 SF4 A 703 " - pdb=" SG CYS A 74 " pdb="FE3 SF4 A 703 " - pdb=" SG CYS A 16 " pdb=" SF4 A 704 " pdb="FE1 SF4 A 704 " - pdb=" SG CYS A 610 " pdb="FE3 SF4 A 704 " - pdb=" SG CYS A 636 " pdb="FE2 SF4 A 704 " - pdb=" SG CYS A 639 " pdb="FE4 SF4 A 704 " - pdb=" SG CYS A 633 " pdb=" SF4 A 705 " pdb="FE2 SF4 A 705 " - pdb=" SG CYS A 603 " pdb="FE3 SF4 A 705 " - pdb=" SG CYS A 606 " pdb="FE4 SF4 A 705 " - pdb=" SG CYS A 643 " pdb="FE1 SF4 A 705 " - pdb=" SG CYS A 600 " pdb=" SF4 A 706 " pdb="FE1 SF4 A 706 " - pdb=" SG CYS A 264 " pdb="FE4 SF4 A 706 " - pdb=" SG CYS A 261 " pdb="FE3 SF4 A 706 " - pdb=" SG CYS A 267 " pdb="FE2 SF4 A 706 " - pdb=" SG CYS A 318 " pdb=" SF4 A 707 " pdb="FE2 SF4 A 707 " - pdb=" SG CYS A 308 " pdb="FE3 SF4 A 707 " - pdb=" SG CYS A 311 " pdb="FE4 SF4 A 707 " - pdb=" SG CYS A 271 " pdb="FE1 SF4 A 707 " - pdb=" SG CYS A 314 " pdb=" SF4 C 201 " pdb="FE3 SF4 C 201 " - pdb=" SG CYS C 88 " pdb="FE2 SF4 C 201 " - pdb=" SG CYS C 54 " pdb="FE1 SF4 C 201 " - pdb=" SG CYS C 94 " pdb="FE4 SF4 C 201 " - pdb=" SG CYS C 91 " pdb=" SF4 C 202 " pdb="FE3 SF4 C 202 " - pdb=" SG CYS C 44 " pdb="FE1 SF4 C 202 " - pdb=" SG CYS C 47 " pdb="FE4 SF4 C 202 " - pdb=" SG CYS C 98 " pdb="FE2 SF4 C 202 " - pdb=" SG CYS C 50 " pdb=" SF4 D 701 " pdb="FE4 SF4 D 701 " - pdb=" SG CYS D 18 " pdb="FE3 SF4 D 701 " - pdb=" SG CYS D 50 " pdb="FE2 SF4 D 701 " - pdb=" SG CYS D 22 " pdb="FE1 SF4 D 701 " - pdb=" SG CYS D 15 " pdb=" SF4 E 501 " pdb="FE4 SF4 E 501 " - pdb=" SG CYS E 311 " pdb="FE3 SF4 E 501 " - pdb=" ND1 HIS E 337 " pdb="FE1 SF4 E 501 " - pdb=" SG CYS E 308 " pdb="FE2 SF4 E 501 " - pdb=" SG CYS E 306 " pdb=" SF4 E 502 " pdb="FE1 SF4 E 502 " - pdb=" SG CYS E 296 " pdb="FE4 SF4 E 502 " - pdb=" SG CYS E 293 " pdb="FE2 SF4 E 502 " - pdb=" SG CYS E 352 " pdb="FE3 SF4 E 502 " - pdb=" SG CYS E 299 " pdb=" SF4 E 503 " pdb="FE4 SF4 E 503 " - pdb=" SG CYS E 348 " pdb="FE3 SF4 E 503 " - pdb=" SG CYS E 342 " pdb="FE2 SF4 E 503 " - pdb=" SG CYS E 345 " pdb="FE1 SF4 E 503 " - pdb=" SG CYS E 303 " pdb=" SF4 E 504 " pdb="FE2 SF4 E 504 " - pdb=" SG CYS E 129 " pdb="FE4 SF4 E 504 " - pdb=" SG CYS E 190 " pdb="FE3 SF4 E 504 " - pdb=" SG CYS E 193 " pdb="FE1 SF4 E 504 " - pdb=" SG CYS E 103 " pdb=" SF4 H 504 " pdb="FE4 SF4 H 504 " - pdb=" SG CYS H 10 " pdb="FE3 SF4 H 504 " - pdb=" SG CYS H 38 " pdb="FE2 SF4 H 504 " - pdb=" SG CYS H 13 " pdb="FE1 SF4 H 504 " - pdb=" SG CYS H 17 " pdb=" SF4 K 401 " pdb="FE1 SF4 K 401 " - pdb=" SG CYS K 333 " pdb="FE4 SF4 K 401 " - pdb=" SG CYS K 281 " pdb="FE2 SF4 K 401 " - pdb=" SG CYS K 288 " pdb="FE3 SF4 K 401 " - pdb=" SG CYS K 285 " pdb=" SF4 K 402 " pdb="FE4 SF4 K 402 " - pdb=" SG CYS K 329 " pdb="FE3 SF4 K 402 " - pdb=" SG CYS K 326 " pdb="FE1 SF4 K 402 " - pdb=" SG CYS K 323 " pdb="FE2 SF4 K 402 " - pdb=" SG CYS K 292 " pdb=" SF4 K 403 " pdb="FE3 SF4 K 403 " - pdb=" SG CYS K 78 " pdb="FE2 SF4 K 403 " - pdb=" SG CYS K 81 " pdb="FE4 SF4 K 403 " - pdb=" SG CYS K 84 " pdb="FE1 SF4 K 403 " - pdb=" SG CYS K 47 " pdb=" SF4 K 404 " pdb="FE2 SF4 K 404 " - pdb=" SG CYS K 88 " pdb="FE1 SF4 K 404 " - pdb=" SG CYS K 40 " pdb="FE4 SF4 K 404 " - pdb=" SG CYS K 37 " pdb="FE3 SF4 K 404 " - pdb=" SG CYS K 43 " pdb=" SF4 K 405 " pdb="FE4 SF4 K 405 " - pdb=" SG CYS K 128 " pdb="FE3 SF4 K 405 " - pdb=" SG CYS K 131 " pdb="FE1 SF4 K 405 " - pdb=" SG CYS K 259 " pdb="FE2 SF4 K 405 " - pdb=" SG CYS K 125 " pdb=" SF4 K 406 " pdb="FE1 SF4 K 406 " - pdb=" SG CYS K 135 " pdb="FE3 SF4 K 406 " - pdb=" SG CYS K 255 " pdb="FE4 SF4 K 406 " - pdb=" SG CYS K 252 " pdb="FE2 SF4 K 406 " - pdb=" SG CYS K 249 " pdb=" SF4 L 201 " pdb="FE2 SF4 L 201 " - pdb=" SG CYS L 122 " pdb="FE1 SF4 L 201 " - pdb=" SG CYS L 119 " pdb="FE4 SF4 L 201 " - pdb=" SG CYS L 83 " pdb="FE3 SF4 L 201 " - pdb=" SG CYS L 125 " pdb=" SF4 L 202 " pdb="FE4 SF4 L 202 " - pdb=" SG CYS L 76 " pdb="FE2 SF4 L 202 " - pdb=" SG CYS L 73 " pdb="FE3 SF4 L 202 " - pdb=" SG CYS L 79 " pdb="FE1 SF4 L 202 " - pdb=" SG CYS L 129 " pdb=" SF4 M 401 " pdb="FE2 SF4 M 401 " - pdb=" SG CYS M 215 " pdb="FE3 SF4 M 401 " - pdb=" SG CYS M 184 " pdb="FE4 SF4 M 401 " - pdb=" SG CYS M 212 " pdb="FE1 SF4 M 401 " - pdb=" SG CYS M 218 " pdb=" SF4 M 402 " pdb="FE2 SF4 M 402 " - pdb=" SG CYS M 222 " pdb="FE3 SF4 M 402 " - pdb=" SG CYS M 180 " pdb="FE1 SF4 M 402 " - pdb=" SG CYS M 177 " pdb="FE4 SF4 M 402 " - pdb=" SG CYS M 174 " pdb=" SF4 a 701 " pdb="FE1 SF4 a 701 " - pdb=" SG CYS a 420 " pdb="FE3 SF4 a 701 " - pdb=" SG CYS a 421 " pdb="FE4 SF4 a 701 " - pdb=" SG CYS a 416 " pdb="FE2 SF4 a 701 " - pdb=" SG CYS a 402 " pdb=" SF4 a 703 " pdb="FE2 SF4 a 703 " - pdb=" SG CYS a 14 " pdb="FE4 SF4 a 703 " - pdb=" SG CYS a 49 " pdb="FE1 SF4 a 703 " - pdb=" SG CYS a 74 " pdb="FE3 SF4 a 703 " - pdb=" SG CYS a 16 " pdb=" SF4 a 704 " pdb="FE1 SF4 a 704 " - pdb=" SG CYS a 610 " pdb="FE3 SF4 a 704 " - pdb=" SG CYS a 636 " pdb="FE2 SF4 a 704 " - pdb=" SG CYS a 639 " pdb="FE4 SF4 a 704 " - pdb=" SG CYS a 633 " pdb=" SF4 a 705 " pdb="FE2 SF4 a 705 " - pdb=" SG CYS a 603 " pdb="FE3 SF4 a 705 " - pdb=" SG CYS a 606 " pdb="FE4 SF4 a 705 " - pdb=" SG CYS a 643 " pdb="FE1 SF4 a 705 " - pdb=" SG CYS a 600 " pdb=" SF4 a 706 " pdb="FE1 SF4 a 706 " - pdb=" SG CYS a 264 " pdb="FE4 SF4 a 706 " - pdb=" SG CYS a 261 " pdb="FE3 SF4 a 706 " - pdb=" SG CYS a 267 " pdb="FE2 SF4 a 706 " - pdb=" SG CYS a 318 " pdb=" SF4 a 707 " pdb="FE2 SF4 a 707 " - pdb=" SG CYS a 308 " pdb="FE3 SF4 a 707 " - pdb=" SG CYS a 311 " pdb="FE4 SF4 a 707 " - pdb=" SG CYS a 271 " pdb="FE1 SF4 a 707 " - pdb=" SG CYS a 314 " pdb=" SF4 c 201 " pdb="FE3 SF4 c 201 " - pdb=" SG CYS c 88 " pdb="FE2 SF4 c 201 " - pdb=" SG CYS c 54 " pdb="FE1 SF4 c 201 " - pdb=" SG CYS c 94 " pdb="FE4 SF4 c 201 " - pdb=" SG CYS c 91 " pdb=" SF4 c 202 " pdb="FE3 SF4 c 202 " - pdb=" SG CYS c 44 " pdb="FE1 SF4 c 202 " - pdb=" SG CYS c 47 " pdb="FE4 SF4 c 202 " - pdb=" SG CYS c 98 " pdb="FE2 SF4 c 202 " - pdb=" SG CYS c 50 " pdb=" SF4 d 701 " pdb="FE4 SF4 d 701 " - pdb=" SG CYS d 18 " pdb="FE3 SF4 d 701 " - pdb=" SG CYS d 50 " pdb="FE2 SF4 d 701 " - pdb=" SG CYS d 22 " pdb="FE1 SF4 d 701 " - pdb=" SG CYS d 15 " pdb=" SF4 e 501 " pdb="FE4 SF4 e 501 " - pdb=" SG CYS e 311 " pdb="FE3 SF4 e 501 " - pdb=" ND1 HIS e 337 " pdb="FE1 SF4 e 501 " - pdb=" SG CYS e 308 " pdb="FE2 SF4 e 501 " - pdb=" SG CYS e 306 " pdb=" SF4 e 502 " pdb="FE1 SF4 e 502 " - pdb=" SG CYS e 296 " pdb="FE4 SF4 e 502 " - pdb=" SG CYS e 293 " pdb="FE2 SF4 e 502 " - pdb=" SG CYS e 352 " pdb="FE3 SF4 e 502 " - pdb=" SG CYS e 299 " pdb=" SF4 e 503 " pdb="FE4 SF4 e 503 " - pdb=" SG CYS e 348 " pdb="FE3 SF4 e 503 " - pdb=" SG CYS e 342 " pdb="FE2 SF4 e 503 " - pdb=" SG CYS e 345 " pdb="FE1 SF4 e 503 " - pdb=" SG CYS e 303 " pdb=" SF4 e 504 " pdb="FE2 SF4 e 504 " - pdb=" SG CYS e 129 " pdb="FE4 SF4 e 504 " - pdb=" SG CYS e 190 " pdb="FE3 SF4 e 504 " - pdb=" SG CYS e 193 " pdb="FE1 SF4 e 504 " - pdb=" SG CYS e 103 " pdb=" SF4 h 504 " pdb="FE4 SF4 h 504 " - pdb=" SG CYS h 10 " pdb="FE3 SF4 h 504 " - pdb=" SG CYS h 38 " pdb="FE2 SF4 h 504 " - pdb=" SG CYS h 13 " pdb="FE1 SF4 h 504 " - pdb=" SG CYS h 17 " pdb=" SF4 k 401 " pdb="FE1 SF4 k 401 " - pdb=" SG CYS k 333 " pdb="FE4 SF4 k 401 " - pdb=" SG CYS k 281 " pdb="FE2 SF4 k 401 " - pdb=" SG CYS k 288 " pdb="FE3 SF4 k 401 " - pdb=" SG CYS k 285 " pdb=" SF4 k 402 " pdb="FE4 SF4 k 402 " - pdb=" SG CYS k 329 " pdb="FE3 SF4 k 402 " - pdb=" SG CYS k 326 " pdb="FE1 SF4 k 402 " - pdb=" SG CYS k 323 " pdb="FE2 SF4 k 402 " - pdb=" SG CYS k 292 " pdb=" SF4 k 403 " pdb="FE3 SF4 k 403 " - pdb=" SG CYS k 78 " pdb="FE2 SF4 k 403 " - pdb=" SG CYS k 81 " pdb="FE4 SF4 k 403 " - pdb=" SG CYS k 84 " pdb="FE1 SF4 k 403 " - pdb=" SG CYS k 47 " pdb=" SF4 k 404 " pdb="FE2 SF4 k 404 " - pdb=" SG CYS k 88 " pdb="FE1 SF4 k 404 " - pdb=" SG CYS k 40 " pdb="FE4 SF4 k 404 " - pdb=" SG CYS k 37 " pdb="FE3 SF4 k 404 " - pdb=" SG CYS k 43 " pdb=" SF4 k 405 " pdb="FE4 SF4 k 405 " - pdb=" SG CYS k 128 " pdb="FE3 SF4 k 405 " - pdb=" SG CYS k 131 " pdb="FE1 SF4 k 405 " - pdb=" SG CYS k 259 " pdb="FE2 SF4 k 405 " - pdb=" SG CYS k 125 " pdb=" SF4 k 406 " pdb="FE1 SF4 k 406 " - pdb=" SG CYS k 135 " pdb="FE3 SF4 k 406 " - pdb=" SG CYS k 255 " pdb="FE4 SF4 k 406 " - pdb=" SG CYS k 252 " pdb="FE2 SF4 k 406 " - pdb=" SG CYS k 249 " pdb=" SF4 l 201 " pdb="FE2 SF4 l 201 " - pdb=" SG CYS l 122 " pdb="FE1 SF4 l 201 " - pdb=" SG CYS l 119 " pdb="FE4 SF4 l 201 " - pdb=" SG CYS l 83 " pdb="FE3 SF4 l 201 " - pdb=" SG CYS l 125 " pdb=" SF4 l 202 " pdb="FE4 SF4 l 202 " - pdb=" SG CYS l 76 " pdb="FE2 SF4 l 202 " - pdb=" SG CYS l 73 " pdb="FE1 SF4 l 202 " - pdb=" SG CYS l 129 " pdb="FE3 SF4 l 202 " - pdb=" SG CYS l 79 " pdb=" SF4 m 401 " pdb="FE2 SF4 m 401 " - pdb=" SG CYS m 215 " pdb="FE3 SF4 m 401 " - pdb=" SG CYS m 184 " pdb="FE4 SF4 m 401 " - pdb=" SG CYS m 212 " pdb="FE1 SF4 m 401 " - pdb=" SG CYS m 218 " pdb=" SF4 m 402 " pdb="FE2 SF4 m 402 " - pdb=" SG CYS m 222 " pdb="FE3 SF4 m 402 " - pdb=" SG CYS m 180 " pdb="FE1 SF4 m 402 " - pdb=" SG CYS m 177 " pdb="FE4 SF4 m 402 " - pdb=" SG CYS m 174 " Number of angles added : 582 Zn2+ tetrahedral coordination pdb=" ZN G 601 " pdb="ZN ZN G 601 " - pdb=" NE2 HIS G 60 " pdb="ZN ZN G 601 " - pdb=" NE2 HIS G 58 " pdb=" ZN G 602 " pdb="ZN ZN G 602 " - pdb=" NE2 HIS G 237 " pdb="ZN ZN G 602 " - pdb=" NE2 HIS G 276 " pdb=" ZN g 601 " pdb="ZN ZN g 601 " - pdb=" NE2 HIS g 60 " pdb="ZN ZN g 601 " - pdb=" NE2 HIS g 58 " pdb=" ZN g 602 " pdb="ZN ZN g 602 " - pdb=" NE2 HIS g 237 " pdb="ZN ZN g 602 " - pdb=" NE2 HIS g 276 " 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15000 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 308 helices and 94 sheets defined 33.1% alpha, 12.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.67 Creating SS restraints... Processing helix chain 'A' and resid 26 through 35 Processing helix chain 'A' and resid 51 through 64 Processing helix chain 'A' and resid 76 through 88 Proline residue: A 81 - end of helix Processing helix chain 'A' and resid 116 through 133 Processing helix chain 'A' and resid 157 through 169 Processing helix chain 'A' and resid 199 through 212 Proline residue: A 205 - end of helix Processing helix chain 'A' and resid 248 through 254 Processing helix chain 'A' and resid 266 through 270 Processing helix chain 'A' and resid 313 through 321 removed outlier: 6.140A pdb=" N ASP A 320 " --> pdb=" O GLU A 316 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N LYS A 321 " --> pdb=" O ALA A 317 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 353 No H-bonds generated for 'chain 'A' and resid 351 through 353' Processing helix chain 'A' and resid 368 through 375 Processing helix chain 'A' and resid 420 through 434 Processing helix chain 'A' and resid 454 through 464 Processing helix chain 'A' and resid 517 through 524 Processing helix chain 'A' and resid 555 through 558 Processing helix chain 'A' and resid 563 through 583 Proline residue: A 580 - end of helix Processing helix chain 'A' and resid 605 through 609 removed outlier: 3.868A pdb=" N ASN A 608 " --> pdb=" O MET A 605 " (cutoff:3.500A) Processing helix chain 'A' and resid 638 through 642 Processing helix chain 'A' and resid 655 through 666 Processing helix chain 'F' and resid 18 through 28 Processing helix chain 'F' and resid 44 through 46 No H-bonds generated for 'chain 'F' and resid 44 through 46' Processing helix chain 'F' and resid 49 through 58 Processing helix chain 'F' and resid 78 through 95 removed outlier: 3.621A pdb=" N ALA F 82 " --> pdb=" O GLY F 78 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 102 No H-bonds generated for 'chain 'F' and resid 100 through 102' Processing helix chain 'F' and resid 113 through 130 Processing helix chain 'F' and resid 135 through 139 Processing helix chain 'E' and resid 15 through 20 Processing helix chain 'E' and resid 26 through 37 Processing helix chain 'E' and resid 63 through 65 No H-bonds generated for 'chain 'E' and resid 63 through 65' Processing helix chain 'E' and resid 81 through 87 Processing helix chain 'E' and resid 89 through 91 No H-bonds generated for 'chain 'E' and resid 89 through 91' Processing helix chain 'E' and resid 102 through 113 Processing helix chain 'E' and resid 135 through 144 Processing helix chain 'E' and resid 150 through 152 No H-bonds generated for 'chain 'E' and resid 150 through 152' Processing helix chain 'E' and resid 176 through 182 Processing helix chain 'E' and resid 188 through 192 Processing helix chain 'E' and resid 226 through 238 Processing helix chain 'E' and resid 248 through 275 Processing helix chain 'E' and resid 279 through 292 removed outlier: 3.594A pdb=" N MET E 287 " --> pdb=" O LYS E 284 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER E 291 " --> pdb=" O SER E 288 " (cutoff:3.500A) Processing helix chain 'E' and resid 298 through 302 Processing helix chain 'E' and resid 312 through 314 No H-bonds generated for 'chain 'E' and resid 312 through 314' Processing helix chain 'E' and resid 329 through 341 removed outlier: 3.665A pdb=" N ARG E 334 " --> pdb=" O PHE E 330 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N ASP E 340 " --> pdb=" O ALA E 336 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N SER E 341 " --> pdb=" O HIS E 337 " (cutoff:3.500A) Processing helix chain 'E' and resid 347 through 350 No H-bonds generated for 'chain 'E' and resid 347 through 350' Processing helix chain 'E' and resid 358 through 373 removed outlier: 4.339A pdb=" N GLU E 368 " --> pdb=" O SER E 364 " (cutoff:3.500A) Processing helix chain 'E' and resid 391 through 400 Processing helix chain 'C' and resid 9 through 14 Processing helix chain 'C' and resid 22 through 24 No H-bonds generated for 'chain 'C' and resid 22 through 24' Processing helix chain 'C' and resid 27 through 37 Processing helix chain 'C' and resid 41 through 43 No H-bonds generated for 'chain 'C' and resid 41 through 43' Processing helix chain 'C' and resid 49 through 53 Processing helix chain 'C' and resid 57 through 59 No H-bonds generated for 'chain 'C' and resid 57 through 59' Processing helix chain 'C' and resid 64 through 73 Processing helix chain 'C' and resid 83 through 85 No H-bonds generated for 'chain 'C' and resid 83 through 85' Processing helix chain 'C' and resid 93 through 97 Processing helix chain 'C' and resid 104 through 117 Processing helix chain 'C' and resid 123 through 135 Processing helix chain 'C' and resid 143 through 152 Processing helix chain 'C' and resid 166 through 178 removed outlier: 4.185A pdb=" N GLY C 170 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR C 178 " --> pdb=" O ILE C 174 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 188 removed outlier: 3.849A pdb=" N ARG C 186 " --> pdb=" O GLU C 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 14 No H-bonds generated for 'chain 'B' and resid 11 through 14' Processing helix chain 'B' and resid 17 through 29 Processing helix chain 'B' and resid 54 through 71 removed outlier: 3.734A pdb=" N ALA B 68 " --> pdb=" O ASN B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 80 through 93 Processing helix chain 'B' and resid 97 through 110 removed outlier: 4.517A pdb=" N GLU B 109 " --> pdb=" O GLU B 105 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ILE B 110 " --> pdb=" O VAL B 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 123 through 128 Processing helix chain 'B' and resid 135 through 141 Processing helix chain 'B' and resid 176 through 183 Processing helix chain 'B' and resid 201 through 207 removed outlier: 6.159A pdb=" N ARG B 205 " --> pdb=" O GLY B 202 " (cutoff:3.500A) Processing helix chain 'B' and resid 209 through 226 removed outlier: 3.604A pdb=" N LYS B 219 " --> pdb=" O ILE B 215 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 252 removed outlier: 3.923A pdb=" N GLN B 246 " --> pdb=" O PHE B 242 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ILE B 247 " --> pdb=" O ASP B 243 " (cutoff:3.500A) Processing helix chain 'B' and resid 264 through 272 Processing helix chain 'B' and resid 276 through 279 No H-bonds generated for 'chain 'B' and resid 276 through 279' Processing helix chain 'B' and resid 281 through 283 No H-bonds generated for 'chain 'B' and resid 281 through 283' Processing helix chain 'B' and resid 289 through 295 Processing helix chain 'D' and resid 51 through 54 No H-bonds generated for 'chain 'D' and resid 51 through 54' Processing helix chain 'D' and resid 82 through 100 Processing helix chain 'D' and resid 115 through 127 Processing helix chain 'D' and resid 145 through 152 Processing helix chain 'D' and resid 163 through 167 Processing helix chain 'D' and resid 183 through 195 removed outlier: 4.563A pdb=" N ARG D 188 " --> pdb=" O LEU D 184 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE D 189 " --> pdb=" O ALA D 185 " (cutoff:3.500A) Processing helix chain 'D' and resid 224 through 238 Processing helix chain 'D' and resid 243 through 249 Processing helix chain 'D' and resid 253 through 262 removed outlier: 4.477A pdb=" N ASN D 262 " --> pdb=" O LYS D 258 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 286 Processing helix chain 'D' and resid 306 through 317 removed outlier: 3.571A pdb=" N MET D 311 " --> pdb=" O ASN D 307 " (cutoff:3.500A) Processing helix chain 'D' and resid 337 through 343 Processing helix chain 'D' and resid 359 through 369 Processing helix chain 'D' and resid 382 through 387 Processing helix chain 'D' and resid 403 through 406 No H-bonds generated for 'chain 'D' and resid 403 through 406' Processing helix chain 'D' and resid 410 through 418 Processing helix chain 'D' and resid 433 through 436 Processing helix chain 'D' and resid 476 through 487 Processing helix chain 'D' and resid 497 through 507 Processing helix chain 'D' and resid 516 through 519 No H-bonds generated for 'chain 'D' and resid 516 through 519' Processing helix chain 'I' and resid 23 through 26 No H-bonds generated for 'chain 'I' and resid 23 through 26' Processing helix chain 'I' and resid 31 through 36 Processing helix chain 'L' and resid 86 through 88 No H-bonds generated for 'chain 'L' and resid 86 through 88' Processing helix chain 'L' and resid 124 through 128 Processing helix chain 'G' and resid 64 through 72 Processing helix chain 'G' and resid 103 through 113 Processing helix chain 'G' and resid 125 through 137 removed outlier: 3.662A pdb=" N ALA G 128 " --> pdb=" O PRO G 125 " (cutoff:3.500A) Proline residue: G 129 - end of helix removed outlier: 3.517A pdb=" N GLU G 134 " --> pdb=" O VAL G 131 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE G 135 " --> pdb=" O HIS G 132 " (cutoff:3.500A) Processing helix chain 'G' and resid 154 through 161 removed outlier: 4.099A pdb=" N ILE G 159 " --> pdb=" O CYS G 155 " (cutoff:3.500A) Processing helix chain 'G' and resid 164 through 178 Processing helix chain 'G' and resid 190 through 196 removed outlier: 3.549A pdb=" N ALA G 195 " --> pdb=" O THR G 191 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N TRP G 196 " --> pdb=" O GLU G 192 " (cutoff:3.500A) Processing helix chain 'G' and resid 214 through 228 Processing helix chain 'G' and resid 247 through 257 removed outlier: 4.179A pdb=" N LEU G 256 " --> pdb=" O ASP G 252 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N ALA G 257 " --> pdb=" O THR G 253 " (cutoff:3.500A) Processing helix chain 'G' and resid 277 through 280 No H-bonds generated for 'chain 'G' and resid 277 through 280' Processing helix chain 'G' and resid 294 through 303 Processing helix chain 'G' and resid 326 through 336 Processing helix chain 'G' and resid 363 through 378 removed outlier: 3.923A pdb=" N GLY G 372 " --> pdb=" O GLN G 368 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N LEU G 373 " --> pdb=" O TRP G 369 " (cutoff:3.500A) Processing helix chain 'G' and resid 397 through 408 Proline residue: G 401 - end of helix Processing helix chain 'G' and resid 410 through 419 Processing helix chain 'G' and resid 423 through 428 Processing helix chain 'G' and resid 441 through 456 removed outlier: 5.318A pdb=" N GLY G 451 " --> pdb=" O MET G 447 " (cutoff:3.500A) Proline residue: G 452 - end of helix Processing helix chain 'G' and resid 487 through 495 Processing helix chain 'G' and resid 532 through 544 Processing helix chain 'J' and resid 15 through 23 Processing helix chain 'J' and resid 28 through 34 Processing helix chain 'J' and resid 41 through 47 Processing helix chain 'J' and resid 86 through 89 No H-bonds generated for 'chain 'J' and resid 86 through 89' Processing helix chain 'J' and resid 122 through 130 Processing helix chain 'M' and resid 171 through 173 No H-bonds generated for 'chain 'M' and resid 171 through 173' Processing helix chain 'M' and resid 209 through 211 No H-bonds generated for 'chain 'M' and resid 209 through 211' Processing helix chain 'M' and resid 217 through 221 Processing helix chain 'K' and resid 57 through 62 Processing helix chain 'K' and resid 83 through 86 No H-bonds generated for 'chain 'K' and resid 83 through 86' Processing helix chain 'K' and resid 104 through 107 No H-bonds generated for 'chain 'K' and resid 104 through 107' Processing helix chain 'K' and resid 130 through 134 Processing helix chain 'K' and resid 157 through 159 No H-bonds generated for 'chain 'K' and resid 157 through 159' Processing helix chain 'K' and resid 254 through 257 No H-bonds generated for 'chain 'K' and resid 254 through 257' Processing helix chain 'K' and resid 278 through 280 No H-bonds generated for 'chain 'K' and resid 278 through 280' Processing helix chain 'K' and resid 287 through 291 Processing helix chain 'K' and resid 328 through 332 Processing helix chain 'K' and resid 354 through 363 Processing helix chain 'H' and resid 39 through 48 Processing helix chain 'H' and resid 71 through 84 Processing helix chain 'H' and resid 98 through 111 removed outlier: 3.579A pdb=" N ALA H 105 " --> pdb=" O GLN H 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 124 through 133 removed outlier: 3.510A pdb=" N ASP H 132 " --> pdb=" O LEU H 128 " (cutoff:3.500A) Processing helix chain 'H' and resid 140 through 146 Processing helix chain 'H' and resid 162 through 164 No H-bonds generated for 'chain 'H' and resid 162 through 164' Processing helix chain 'H' and resid 180 through 183 removed outlier: 3.570A pdb=" N LYS H 183 " --> pdb=" O GLY H 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 180 through 183' Processing helix chain 'H' and resid 195 through 199 Processing helix chain 'H' and resid 211 through 223 Processing helix chain 'H' and resid 226 through 228 No H-bonds generated for 'chain 'H' and resid 226 through 228' Processing helix chain 'H' and resid 238 through 250 Processing helix chain 'H' and resid 260 through 263 No H-bonds generated for 'chain 'H' and resid 260 through 263' Processing helix chain 'H' and resid 268 through 284 removed outlier: 4.059A pdb=" N ILE H 272 " --> pdb=" O ARG H 268 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LYS H 284 " --> pdb=" O ARG H 280 " (cutoff:3.500A) Processing helix chain 'H' and resid 297 through 309 removed outlier: 4.456A pdb=" N ALA H 300 " --> pdb=" O TYR H 297 " (cutoff:3.500A) Proline residue: H 302 - end of helix removed outlier: 3.511A pdb=" N VAL H 305 " --> pdb=" O PRO H 302 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TRP H 306 " --> pdb=" O GLY H 303 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N THR H 309 " --> pdb=" O TRP H 306 " (cutoff:3.500A) Processing helix chain 'H' and resid 328 through 331 No H-bonds generated for 'chain 'H' and resid 328 through 331' Processing helix chain 'H' and resid 333 through 338 Processing helix chain 'H' and resid 352 through 355 No H-bonds generated for 'chain 'H' and resid 352 through 355' Processing helix chain 'H' and resid 358 through 366 removed outlier: 4.047A pdb=" N LYS H 366 " --> pdb=" O LYS H 362 " (cutoff:3.500A) Processing helix chain 'H' and resid 378 through 381 No H-bonds generated for 'chain 'H' and resid 378 through 381' Processing helix chain 'H' and resid 423 through 436 Processing helix chain 'a' and resid 26 through 35 Processing helix chain 'a' and resid 51 through 64 Processing helix chain 'a' and resid 76 through 88 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 116 through 133 Processing helix chain 'a' and resid 157 through 169 Processing helix chain 'a' and resid 199 through 212 Proline residue: a 205 - end of helix Processing helix chain 'a' and resid 248 through 254 Processing helix chain 'a' and resid 266 through 270 Processing helix chain 'a' and resid 313 through 321 removed outlier: 6.140A pdb=" N ASP a 320 " --> pdb=" O GLU a 316 " (cutoff:3.500A) removed outlier: 7.003A pdb=" N LYS a 321 " --> pdb=" O ALA a 317 " (cutoff:3.500A) Processing helix chain 'a' and resid 351 through 353 No H-bonds generated for 'chain 'a' and resid 351 through 353' Processing helix chain 'a' and resid 368 through 375 Processing helix chain 'a' and resid 420 through 434 Processing helix chain 'a' and resid 454 through 464 Processing helix chain 'a' and resid 517 through 524 Processing helix chain 'a' and resid 555 through 558 Processing helix chain 'a' and resid 563 through 583 Proline residue: a 580 - end of helix Processing helix chain 'a' and resid 605 through 609 removed outlier: 3.869A pdb=" N ASN a 608 " --> pdb=" O MET a 605 " (cutoff:3.500A) Processing helix chain 'a' and resid 638 through 642 Processing helix chain 'a' and resid 655 through 666 Processing helix chain 'f' and resid 18 through 28 Processing helix chain 'f' and resid 44 through 46 No H-bonds generated for 'chain 'f' and resid 44 through 46' Processing helix chain 'f' and resid 49 through 58 Processing helix chain 'f' and resid 78 through 95 removed outlier: 3.621A pdb=" N ALA f 82 " --> pdb=" O GLY f 78 " (cutoff:3.500A) Processing helix chain 'f' and resid 100 through 102 No H-bonds generated for 'chain 'f' and resid 100 through 102' Processing helix chain 'f' and resid 113 through 130 Processing helix chain 'f' and resid 135 through 139 Processing helix chain 'e' and resid 15 through 20 Processing helix chain 'e' and resid 26 through 37 Processing helix chain 'e' and resid 63 through 65 No H-bonds generated for 'chain 'e' and resid 63 through 65' Processing helix chain 'e' and resid 81 through 87 Processing helix chain 'e' and resid 89 through 91 No H-bonds generated for 'chain 'e' and resid 89 through 91' Processing helix chain 'e' and resid 102 through 113 Processing helix chain 'e' and resid 135 through 144 Processing helix chain 'e' and resid 150 through 152 No H-bonds generated for 'chain 'e' and resid 150 through 152' Processing helix chain 'e' and resid 176 through 182 Processing helix chain 'e' and resid 188 through 192 Processing helix chain 'e' and resid 226 through 238 Processing helix chain 'e' and resid 248 through 275 Processing helix chain 'e' and resid 279 through 292 removed outlier: 3.594A pdb=" N MET e 287 " --> pdb=" O LYS e 284 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N SER e 291 " --> pdb=" O SER e 288 " (cutoff:3.500A) Processing helix chain 'e' and resid 298 through 302 Processing helix chain 'e' and resid 312 through 314 No H-bonds generated for 'chain 'e' and resid 312 through 314' Processing helix chain 'e' and resid 329 through 341 removed outlier: 3.665A pdb=" N ARG e 334 " --> pdb=" O PHE e 330 " (cutoff:3.500A) removed outlier: 5.237A pdb=" N ASP e 340 " --> pdb=" O ALA e 336 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N SER e 341 " --> pdb=" O HIS e 337 " (cutoff:3.500A) Processing helix chain 'e' and resid 347 through 350 No H-bonds generated for 'chain 'e' and resid 347 through 350' Processing helix chain 'e' and resid 358 through 373 removed outlier: 4.339A pdb=" N GLU e 368 " --> pdb=" O SER e 364 " (cutoff:3.500A) Processing helix chain 'e' and resid 391 through 400 Processing helix chain 'c' and resid 9 through 14 Processing helix chain 'c' and resid 22 through 24 No H-bonds generated for 'chain 'c' and resid 22 through 24' Processing helix chain 'c' and resid 27 through 37 Processing helix chain 'c' and resid 41 through 43 No H-bonds generated for 'chain 'c' and resid 41 through 43' Processing helix chain 'c' and resid 49 through 53 Processing helix chain 'c' and resid 57 through 59 No H-bonds generated for 'chain 'c' and resid 57 through 59' Processing helix chain 'c' and resid 64 through 73 Processing helix chain 'c' and resid 83 through 85 No H-bonds generated for 'chain 'c' and resid 83 through 85' Processing helix chain 'c' and resid 93 through 97 Processing helix chain 'c' and resid 104 through 117 Processing helix chain 'c' and resid 123 through 135 Processing helix chain 'c' and resid 143 through 152 Processing helix chain 'c' and resid 166 through 178 removed outlier: 4.185A pdb=" N GLY c 170 " --> pdb=" O GLU c 166 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N TYR c 178 " --> pdb=" O ILE c 174 " (cutoff:3.500A) Processing helix chain 'c' and resid 180 through 188 removed outlier: 3.848A pdb=" N ARG c 186 " --> pdb=" O GLU c 182 " (cutoff:3.500A) Processing helix chain 'b' and resid 11 through 14 No H-bonds generated for 'chain 'b' and resid 11 through 14' Processing helix chain 'b' and resid 17 through 29 Processing helix chain 'b' and resid 54 through 71 removed outlier: 3.735A pdb=" N ALA b 68 " --> pdb=" O ASN b 64 " (cutoff:3.500A) Processing helix chain 'b' and resid 80 through 93 Processing helix chain 'b' and resid 97 through 110 removed outlier: 4.518A pdb=" N GLU b 109 " --> pdb=" O GLU b 105 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N ILE b 110 " --> pdb=" O VAL b 106 " (cutoff:3.500A) Processing helix chain 'b' and resid 123 through 128 Processing helix chain 'b' and resid 135 through 141 Processing helix chain 'b' and resid 176 through 183 Processing helix chain 'b' and resid 201 through 207 removed outlier: 6.159A pdb=" N ARG b 205 " --> pdb=" O GLY b 202 " (cutoff:3.500A) Processing helix chain 'b' and resid 209 through 226 removed outlier: 3.603A pdb=" N LYS b 219 " --> pdb=" O ILE b 215 " (cutoff:3.500A) Processing helix chain 'b' and resid 236 through 252 removed outlier: 3.922A pdb=" N GLN b 246 " --> pdb=" O PHE b 242 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ILE b 247 " --> pdb=" O ASP b 243 " (cutoff:3.500A) Processing helix chain 'b' and resid 264 through 272 Processing helix chain 'b' and resid 276 through 279 No H-bonds generated for 'chain 'b' and resid 276 through 279' Processing helix chain 'b' and resid 281 through 283 No H-bonds generated for 'chain 'b' and resid 281 through 283' Processing helix chain 'b' and resid 289 through 295 Processing helix chain 'd' and resid 51 through 54 No H-bonds generated for 'chain 'd' and resid 51 through 54' Processing helix chain 'd' and resid 82 through 100 Processing helix chain 'd' and resid 115 through 127 Processing helix chain 'd' and resid 145 through 152 Processing helix chain 'd' and resid 163 through 167 Processing helix chain 'd' and resid 183 through 195 removed outlier: 4.563A pdb=" N ARG d 188 " --> pdb=" O LEU d 184 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ILE d 189 " --> pdb=" O ALA d 185 " (cutoff:3.500A) Processing helix chain 'd' and resid 224 through 238 Processing helix chain 'd' and resid 243 through 249 Processing helix chain 'd' and resid 253 through 262 removed outlier: 4.477A pdb=" N ASN d 262 " --> pdb=" O LYS d 258 " (cutoff:3.500A) Processing helix chain 'd' and resid 274 through 286 Processing helix chain 'd' and resid 306 through 317 removed outlier: 3.571A pdb=" N MET d 311 " --> pdb=" O ASN d 307 " (cutoff:3.500A) Processing helix chain 'd' and resid 337 through 343 Processing helix chain 'd' and resid 359 through 369 Processing helix chain 'd' and resid 382 through 387 Processing helix chain 'd' and resid 403 through 406 No H-bonds generated for 'chain 'd' and resid 403 through 406' Processing helix chain 'd' and resid 410 through 418 Processing helix chain 'd' and resid 433 through 436 Processing helix chain 'd' and resid 476 through 487 Processing helix chain 'd' and resid 497 through 507 Processing helix chain 'd' and resid 516 through 519 No H-bonds generated for 'chain 'd' and resid 516 through 519' Processing helix chain 'i' and resid 23 through 26 No H-bonds generated for 'chain 'i' and resid 23 through 26' Processing helix chain 'i' and resid 31 through 36 Processing helix chain 'l' and resid 86 through 88 No H-bonds generated for 'chain 'l' and resid 86 through 88' Processing helix chain 'l' and resid 124 through 128 Processing helix chain 'g' and resid 64 through 72 Processing helix chain 'g' and resid 103 through 113 Processing helix chain 'g' and resid 125 through 137 removed outlier: 3.662A pdb=" N ALA g 128 " --> pdb=" O PRO g 125 " (cutoff:3.500A) Proline residue: g 129 - end of helix removed outlier: 3.516A pdb=" N GLU g 134 " --> pdb=" O VAL g 131 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N PHE g 135 " --> pdb=" O HIS g 132 " (cutoff:3.500A) Processing helix chain 'g' and resid 154 through 161 removed outlier: 4.098A pdb=" N ILE g 159 " --> pdb=" O CYS g 155 " (cutoff:3.500A) Processing helix chain 'g' and resid 164 through 178 Processing helix chain 'g' and resid 190 through 196 removed outlier: 3.549A pdb=" N ALA g 195 " --> pdb=" O THR g 191 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N TRP g 196 " --> pdb=" O GLU g 192 " (cutoff:3.500A) Processing helix chain 'g' and resid 214 through 228 Processing helix chain 'g' and resid 247 through 257 removed outlier: 4.179A pdb=" N LEU g 256 " --> pdb=" O ASP g 252 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N ALA g 257 " --> pdb=" O THR g 253 " (cutoff:3.500A) Processing helix chain 'g' and resid 277 through 280 No H-bonds generated for 'chain 'g' and resid 277 through 280' Processing helix chain 'g' and resid 294 through 303 Processing helix chain 'g' and resid 326 through 336 Processing helix chain 'g' and resid 363 through 378 removed outlier: 3.923A pdb=" N GLY g 372 " --> pdb=" O GLN g 368 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N LEU g 373 " --> pdb=" O TRP g 369 " (cutoff:3.500A) Processing helix chain 'g' and resid 397 through 408 Proline residue: g 401 - end of helix Processing helix chain 'g' and resid 410 through 419 Processing helix chain 'g' and resid 423 through 428 Processing helix chain 'g' and resid 441 through 456 removed outlier: 5.318A pdb=" N GLY g 451 " --> pdb=" O MET g 447 " (cutoff:3.500A) Proline residue: g 452 - end of helix Processing helix chain 'g' and resid 487 through 495 Processing helix chain 'g' and resid 532 through 544 Processing helix chain 'j' and resid 15 through 23 Processing helix chain 'j' and resid 28 through 34 Processing helix chain 'j' and resid 41 through 47 Processing helix chain 'j' and resid 86 through 89 No H-bonds generated for 'chain 'j' and resid 86 through 89' Processing helix chain 'j' and resid 122 through 130 Processing helix chain 'm' and resid 171 through 173 No H-bonds generated for 'chain 'm' and resid 171 through 173' Processing helix chain 'm' and resid 209 through 211 No H-bonds generated for 'chain 'm' and resid 209 through 211' Processing helix chain 'm' and resid 217 through 221 Processing helix chain 'k' and resid 57 through 62 Processing helix chain 'k' and resid 83 through 86 No H-bonds generated for 'chain 'k' and resid 83 through 86' Processing helix chain 'k' and resid 104 through 107 No H-bonds generated for 'chain 'k' and resid 104 through 107' Processing helix chain 'k' and resid 130 through 134 Processing helix chain 'k' and resid 157 through 159 No H-bonds generated for 'chain 'k' and resid 157 through 159' Processing helix chain 'k' and resid 254 through 257 No H-bonds generated for 'chain 'k' and resid 254 through 257' Processing helix chain 'k' and resid 278 through 280 No H-bonds generated for 'chain 'k' and resid 278 through 280' Processing helix chain 'k' and resid 287 through 291 Processing helix chain 'k' and resid 328 through 332 Processing helix chain 'k' and resid 354 through 363 Processing helix chain 'h' and resid 39 through 48 Processing helix chain 'h' and resid 71 through 84 Processing helix chain 'h' and resid 98 through 111 removed outlier: 3.578A pdb=" N ALA h 105 " --> pdb=" O GLN h 101 " (cutoff:3.500A) Processing helix chain 'h' and resid 124 through 133 removed outlier: 3.510A pdb=" N ASP h 132 " --> pdb=" O LEU h 128 " (cutoff:3.500A) Processing helix chain 'h' and resid 140 through 146 Processing helix chain 'h' and resid 162 through 164 No H-bonds generated for 'chain 'h' and resid 162 through 164' Processing helix chain 'h' and resid 180 through 183 removed outlier: 3.570A pdb=" N LYS h 183 " --> pdb=" O GLY h 180 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 180 through 183' Processing helix chain 'h' and resid 195 through 199 Processing helix chain 'h' and resid 211 through 223 Processing helix chain 'h' and resid 226 through 228 No H-bonds generated for 'chain 'h' and resid 226 through 228' Processing helix chain 'h' and resid 238 through 250 Processing helix chain 'h' and resid 260 through 263 No H-bonds generated for 'chain 'h' and resid 260 through 263' Processing helix chain 'h' and resid 268 through 284 removed outlier: 4.058A pdb=" N ILE h 272 " --> pdb=" O ARG h 268 " (cutoff:3.500A) removed outlier: 4.131A pdb=" N LYS h 284 " --> pdb=" O ARG h 280 " (cutoff:3.500A) Processing helix chain 'h' and resid 297 through 309 removed outlier: 4.457A pdb=" N ALA h 300 " --> pdb=" O TYR h 297 " (cutoff:3.500A) Proline residue: h 302 - end of helix removed outlier: 3.512A pdb=" N VAL h 305 " --> pdb=" O PRO h 302 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N TRP h 306 " --> pdb=" O GLY h 303 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N THR h 309 " --> pdb=" O TRP h 306 " (cutoff:3.500A) Processing helix chain 'h' and resid 328 through 331 No H-bonds generated for 'chain 'h' and resid 328 through 331' Processing helix chain 'h' and resid 333 through 338 Processing helix chain 'h' and resid 352 through 355 No H-bonds generated for 'chain 'h' and resid 352 through 355' Processing helix chain 'h' and resid 358 through 366 removed outlier: 4.047A pdb=" N LYS h 366 " --> pdb=" O LYS h 362 " (cutoff:3.500A) Processing helix chain 'h' and resid 378 through 381 No H-bonds generated for 'chain 'h' and resid 378 through 381' Processing helix chain 'h' and resid 423 through 436 Processing sheet with id= A, first strand: chain 'A' and resid 97 through 101 removed outlier: 6.349A pdb=" N VAL A 69 " --> pdb=" O GLU A 98 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N ALA A 100 " --> pdb=" O VAL A 69 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N VAL A 71 " --> pdb=" O ALA A 100 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N VAL A 11 " --> pdb=" O ALA A 40 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ALA A 42 " --> pdb=" O VAL A 11 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N VAL A 13 " --> pdb=" O ALA A 42 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLN A 44 " --> pdb=" O VAL A 13 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 142 through 145 Processing sheet with id= C, first strand: chain 'A' and resid 551 through 553 removed outlier: 6.601A pdb=" N ALA A 340 " --> pdb=" O PHE A 552 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N THR A 339 " --> pdb=" O THR A 149 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N LYS A 172 " --> pdb=" O ALA A 150 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N VAL A 152 " --> pdb=" O LYS A 172 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N TYR A 174 " --> pdb=" O VAL A 152 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 331 through 337 removed outlier: 3.508A pdb=" N LYS A 226 " --> pdb=" O THR A 237 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ARG A 239 " --> pdb=" O VAL A 224 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N VAL A 224 " --> pdb=" O ARG A 239 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 274 through 276 Processing sheet with id= F, first strand: chain 'A' and resid 346 through 348 Processing sheet with id= G, first strand: chain 'A' and resid 365 through 367 removed outlier: 6.313A pdb=" N LEU A 505 " --> pdb=" O ILE A 366 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N VAL A 439 " --> pdb=" O VAL A 397 " (cutoff:3.500A) removed outlier: 7.875A pdb=" N PHE A 399 " --> pdb=" O VAL A 439 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N TYR A 441 " --> pdb=" O PHE A 399 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N LYS A 467 " --> pdb=" O LEU A 442 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N TYR A 444 " --> pdb=" O LYS A 467 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N ILE A 469 " --> pdb=" O TYR A 444 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'A' and resid 475 through 478 removed outlier: 3.575A pdb=" N THR A 489 " --> pdb=" O VAL A 498 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'A' and resid 593 through 595 Processing sheet with id= J, first strand: chain 'A' and resid 615 through 620 Processing sheet with id= K, first strand: chain 'F' and resid 36 through 38 removed outlier: 6.784A pdb=" N ILE F 9 " --> pdb=" O ARG F 37 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLY F 62 " --> pdb=" O LEU F 10 " (cutoff:3.500A) removed outlier: 8.455A pdb=" N ILE F 12 " --> pdb=" O GLY F 62 " (cutoff:3.500A) removed outlier: 6.971A pdb=" N LEU F 64 " --> pdb=" O ILE F 12 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'E' and resid 241 through 245 removed outlier: 6.624A pdb=" N LEU E 96 " --> pdb=" O ILE E 123 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE E 125 " --> pdb=" O LEU E 96 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VAL E 98 " --> pdb=" O ILE E 125 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N VAL E 127 " --> pdb=" O VAL E 98 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N CYS E 100 " --> pdb=" O VAL E 127 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N ALA E 42 " --> pdb=" O ALA E 97 " (cutoff:3.500A) removed outlier: 8.491A pdb=" N THR E 99 " --> pdb=" O ALA E 42 " (cutoff:3.500A) removed outlier: 7.080A pdb=" N VAL E 44 " --> pdb=" O THR E 99 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'E' and resid 155 through 159 Processing sheet with id= N, first strand: chain 'B' and resid 32 through 36 removed outlier: 6.452A pdb=" N HIS B 2 " --> pdb=" O LYS B 33 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N LEU B 35 " --> pdb=" O HIS B 2 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N TYR B 4 " --> pdb=" O LEU B 35 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N ASP B 74 " --> pdb=" O ALA B 5 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'B' and resid 187 through 189 removed outlier: 4.810A pdb=" N ALA B 153 " --> pdb=" O ILE B 189 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N ALA B 230 " --> pdb=" O ALA B 152 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N HIS B 154 " --> pdb=" O ALA B 230 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N THR B 232 " --> pdb=" O HIS B 154 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N GLU B 233 " --> pdb=" O PRO B 260 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU B 262 " --> pdb=" O GLU B 233 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'D' and resid 9 through 14 removed outlier: 3.682A pdb=" N GLY D 35 " --> pdb=" O VAL D 27 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N SER D 29 " --> pdb=" O VAL D 33 " (cutoff:3.500A) removed outlier: 5.394A pdb=" N VAL D 33 " --> pdb=" O SER D 29 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'D' and resid 70 through 72 Processing sheet with id= R, first strand: chain 'D' and resid 106 through 108 removed outlier: 6.383A pdb=" N VAL D 439 " --> pdb=" O VAL D 425 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N ASP D 427 " --> pdb=" O VAL D 439 " (cutoff:3.500A) removed outlier: 6.113A pdb=" N LEU D 441 " --> pdb=" O ASP D 427 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'D' and resid 198 through 201 removed outlier: 3.676A pdb=" N VAL D 291 " --> pdb=" O LEU D 170 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N GLY D 327 " --> pdb=" O ILE D 292 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TYR D 294 " --> pdb=" O GLY D 327 " (cutoff:3.500A) removed outlier: 6.323A pdb=" N ASN D 329 " --> pdb=" O TYR D 294 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'D' and resid 452 through 454 Processing sheet with id= U, first strand: chain 'I' and resid 52 through 54 Processing sheet with id= V, first strand: chain 'I' and resid 39 through 41 Processing sheet with id= W, first strand: chain 'I' and resid 151 through 154 removed outlier: 6.942A pdb=" N THR I 170 " --> pdb=" O ILE I 152 " (cutoff:3.500A) removed outlier: 8.183A pdb=" N VAL I 154 " --> pdb=" O THR I 170 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N ILE I 172 " --> pdb=" O VAL I 154 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR I 189 " --> pdb=" O ILE I 171 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N ILE I 173 " --> pdb=" O THR I 189 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N ILE I 191 " --> pdb=" O ILE I 173 " (cutoff:3.500A) No H-bonds generated for sheet with id= W Processing sheet with id= X, first strand: chain 'I' and resid 223 through 228 removed outlier: 3.831A pdb=" N LYS I 223 " --> pdb=" O ILE I 243 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N GLN I 241 " --> pdb=" O VAL I 225 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR I 227 " --> pdb=" O PHE I 239 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N PHE I 239 " --> pdb=" O THR I 227 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'L' and resid 65 through 68 removed outlier: 3.824A pdb=" N ALA L 65 " --> pdb=" O SER L 137 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'L' and resid 102 through 105 removed outlier: 3.580A pdb=" N ASP L 108 " --> pdb=" O ILE L 105 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'G' and resid 4 through 7 removed outlier: 6.476A pdb=" N GLN G 41 " --> pdb=" O LEU G 5 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N LYS G 7 " --> pdb=" O GLN G 41 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N ILE G 43 " --> pdb=" O LYS G 7 " (cutoff:3.500A) No H-bonds generated for sheet with id= AA Processing sheet with id= AB, first strand: chain 'G' and resid 26 through 28 removed outlier: 3.766A pdb=" N ALA G 26 " --> pdb=" O VAL G 33 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'G' and resid 49 through 52 removed outlier: 3.618A pdb=" N ALA G 474 " --> pdb=" O MET G 51 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N LYS G 502 " --> pdb=" O VAL G 506 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N VAL G 506 " --> pdb=" O LYS G 502 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'G' and resid 234 through 236 removed outlier: 3.681A pdb=" N THR G 308 " --> pdb=" O LEU G 272 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR G 388 " --> pdb=" O ILE G 311 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'G' and resid 282 through 284 Processing sheet with id= AF, first strand: chain 'G' and resid 318 through 323 Processing sheet with id= AG, first strand: chain 'G' and resid 523 through 525 Processing sheet with id= AH, first strand: chain 'G' and resid 11 through 13 removed outlier: 3.722A pdb=" N ASP G 21 " --> pdb=" O ILE G 11 " (cutoff:3.500A) removed outlier: 7.994A pdb=" N ASP G 13 " --> pdb=" O LYS G 19 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N LYS G 19 " --> pdb=" O ASP G 13 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'G' and resid 54 through 56 removed outlier: 7.158A pdb=" N ASP G 56 " --> pdb=" O THR G 116 " (cutoff:3.500A) removed outlier: 4.277A pdb=" N THR G 118 " --> pdb=" O ASP G 56 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ASP G 142 " --> pdb=" O THR G 118 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N GLU G 120 " --> pdb=" O ASP G 142 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N ALA G 144 " --> pdb=" O GLU G 120 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N ALA G 122 " --> pdb=" O ALA G 144 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N MET G 146 " --> pdb=" O ALA G 122 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'J' and resid 9 through 12 removed outlier: 6.020A pdb=" N CYS J 80 " --> pdb=" O ILE J 10 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N GLN J 12 " --> pdb=" O CYS J 80 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ILE J 82 " --> pdb=" O GLN J 12 " (cutoff:3.500A) No H-bonds generated for sheet with id= AJ Processing sheet with id= AK, first strand: chain 'J' and resid 37 through 39 removed outlier: 3.619A pdb=" N THR J 53 " --> pdb=" O ALA J 68 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'M' and resid 187 through 191 Processing sheet with id= AM, first strand: chain 'K' and resid 7 through 13 Processing sheet with id= AN, first strand: chain 'K' and resid 52 through 54 Processing sheet with id= AO, first strand: chain 'K' and resid 140 through 143 Processing sheet with id= AP, first strand: chain 'K' and resid 270 through 276 removed outlier: 6.888A pdb=" N GLU K 273 " --> pdb=" O ARG K 343 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N ARG K 343 " --> pdb=" O GLU K 273 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N THR K 275 " --> pdb=" O LEU K 341 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N LEU K 341 " --> pdb=" O THR K 275 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'H' and resid 3 through 5 removed outlier: 3.606A pdb=" N VAL H 24 " --> pdb=" O LYS H 3 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU H 33 " --> pdb=" O THR H 23 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'H' and resid 57 through 60 Processing sheet with id= AS, first strand: chain 'H' and resid 114 through 117 removed outlier: 5.882A pdb=" N MET H 344 " --> pdb=" O LEU H 89 " (cutoff:3.500A) removed outlier: 7.154A pdb=" N TYR H 91 " --> pdb=" O MET H 344 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N ILE H 346 " --> pdb=" O TYR H 91 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N ASN H 347 " --> pdb=" O PRO H 368 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N VAL H 370 " --> pdb=" O ASN H 347 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N LEU H 385 " --> pdb=" O THR H 371 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'H' and resid 185 through 189 Processing sheet with id= AU, first strand: chain 'H' and resid 398 through 401 Processing sheet with id= AV, first strand: chain 'a' and resid 97 through 101 removed outlier: 6.349A pdb=" N VAL a 69 " --> pdb=" O GLU a 98 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N ALA a 100 " --> pdb=" O VAL a 69 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N VAL a 71 " --> pdb=" O ALA a 100 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N VAL a 11 " --> pdb=" O ALA a 40 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ALA a 42 " --> pdb=" O VAL a 11 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N VAL a 13 " --> pdb=" O ALA a 42 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLN a 44 " --> pdb=" O VAL a 13 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'a' and resid 142 through 145 Processing sheet with id= AX, first strand: chain 'a' and resid 551 through 553 removed outlier: 6.601A pdb=" N ALA a 340 " --> pdb=" O PHE a 552 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N THR a 339 " --> pdb=" O THR a 149 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N LYS a 172 " --> pdb=" O ALA a 150 " (cutoff:3.500A) removed outlier: 7.819A pdb=" N VAL a 152 " --> pdb=" O LYS a 172 " (cutoff:3.500A) removed outlier: 6.179A pdb=" N TYR a 174 " --> pdb=" O VAL a 152 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'a' and resid 331 through 337 removed outlier: 3.508A pdb=" N LYS a 226 " --> pdb=" O THR a 237 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ARG a 239 " --> pdb=" O VAL a 224 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N VAL a 224 " --> pdb=" O ARG a 239 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'a' and resid 274 through 276 Processing sheet with id= BA, first strand: chain 'a' and resid 346 through 348 Processing sheet with id= BB, first strand: chain 'a' and resid 365 through 367 removed outlier: 6.314A pdb=" N LEU a 505 " --> pdb=" O ILE a 366 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N VAL a 439 " --> pdb=" O VAL a 397 " (cutoff:3.500A) removed outlier: 7.874A pdb=" N PHE a 399 " --> pdb=" O VAL a 439 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N TYR a 441 " --> pdb=" O PHE a 399 " (cutoff:3.500A) removed outlier: 6.579A pdb=" N LYS a 467 " --> pdb=" O LEU a 442 " (cutoff:3.500A) removed outlier: 7.115A pdb=" N TYR a 444 " --> pdb=" O LYS a 467 " (cutoff:3.500A) removed outlier: 6.319A pdb=" N ILE a 469 " --> pdb=" O TYR a 444 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'a' and resid 475 through 478 removed outlier: 3.576A pdb=" N THR a 489 " --> pdb=" O VAL a 498 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'a' and resid 593 through 595 Processing sheet with id= BE, first strand: chain 'a' and resid 615 through 620 Processing sheet with id= BF, first strand: chain 'f' and resid 36 through 38 removed outlier: 6.784A pdb=" N ILE f 9 " --> pdb=" O ARG f 37 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N GLY f 62 " --> pdb=" O LEU f 10 " (cutoff:3.500A) removed outlier: 8.455A pdb=" N ILE f 12 " --> pdb=" O GLY f 62 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LEU f 64 " --> pdb=" O ILE f 12 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain 'e' and resid 241 through 245 removed outlier: 6.624A pdb=" N LEU e 96 " --> pdb=" O ILE e 123 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE e 125 " --> pdb=" O LEU e 96 " (cutoff:3.500A) removed outlier: 6.380A pdb=" N VAL e 98 " --> pdb=" O ILE e 125 " (cutoff:3.500A) removed outlier: 7.442A pdb=" N VAL e 127 " --> pdb=" O VAL e 98 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N CYS e 100 " --> pdb=" O VAL e 127 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N ALA e 42 " --> pdb=" O ALA e 97 " (cutoff:3.500A) removed outlier: 8.491A pdb=" N THR e 99 " --> pdb=" O ALA e 42 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N VAL e 44 " --> pdb=" O THR e 99 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'e' and resid 155 through 159 Processing sheet with id= BI, first strand: chain 'b' and resid 32 through 36 removed outlier: 6.451A pdb=" N HIS b 2 " --> pdb=" O LYS b 33 " (cutoff:3.500A) removed outlier: 7.336A pdb=" N LEU b 35 " --> pdb=" O HIS b 2 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N TYR b 4 " --> pdb=" O LEU b 35 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ASP b 74 " --> pdb=" O ALA b 5 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'b' and resid 187 through 189 removed outlier: 4.809A pdb=" N ALA b 153 " --> pdb=" O ILE b 189 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N ALA b 230 " --> pdb=" O ALA b 152 " (cutoff:3.500A) removed outlier: 7.606A pdb=" N HIS b 154 " --> pdb=" O ALA b 230 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N THR b 232 " --> pdb=" O HIS b 154 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N GLU b 233 " --> pdb=" O PRO b 260 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N LEU b 262 " --> pdb=" O GLU b 233 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'd' and resid 9 through 14 removed outlier: 3.682A pdb=" N GLY d 35 " --> pdb=" O VAL d 27 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N SER d 29 " --> pdb=" O VAL d 33 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N VAL d 33 " --> pdb=" O SER d 29 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'd' and resid 70 through 72 Processing sheet with id= BM, first strand: chain 'd' and resid 106 through 108 removed outlier: 6.383A pdb=" N VAL d 439 " --> pdb=" O VAL d 425 " (cutoff:3.500A) removed outlier: 7.621A pdb=" N ASP d 427 " --> pdb=" O VAL d 439 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N LEU d 441 " --> pdb=" O ASP d 427 " (cutoff:3.500A) Processing sheet with id= BN, first strand: chain 'd' and resid 198 through 201 removed outlier: 3.676A pdb=" N VAL d 291 " --> pdb=" O LEU d 170 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N GLY d 327 " --> pdb=" O ILE d 292 " (cutoff:3.500A) removed outlier: 7.717A pdb=" N TYR d 294 " --> pdb=" O GLY d 327 " (cutoff:3.500A) removed outlier: 6.324A pdb=" N ASN d 329 " --> pdb=" O TYR d 294 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'd' and resid 452 through 454 Processing sheet with id= BP, first strand: chain 'i' and resid 52 through 54 Processing sheet with id= BQ, first strand: chain 'i' and resid 39 through 41 Processing sheet with id= BR, first strand: chain 'i' and resid 151 through 154 removed outlier: 6.942A pdb=" N THR i 170 " --> pdb=" O ILE i 152 " (cutoff:3.500A) removed outlier: 8.182A pdb=" N VAL i 154 " --> pdb=" O THR i 170 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N ILE i 172 " --> pdb=" O VAL i 154 " (cutoff:3.500A) removed outlier: 6.677A pdb=" N THR i 189 " --> pdb=" O ILE i 171 " (cutoff:3.500A) removed outlier: 8.134A pdb=" N ILE i 173 " --> pdb=" O THR i 189 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N ILE i 191 " --> pdb=" O ILE i 173 " (cutoff:3.500A) No H-bonds generated for sheet with id= BR Processing sheet with id= BS, first strand: chain 'i' and resid 223 through 228 removed outlier: 3.832A pdb=" N LYS i 223 " --> pdb=" O ILE i 243 " (cutoff:3.500A) removed outlier: 7.139A pdb=" N GLN i 241 " --> pdb=" O VAL i 225 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N THR i 227 " --> pdb=" O PHE i 239 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N PHE i 239 " --> pdb=" O THR i 227 " (cutoff:3.500A) Processing sheet with id= BT, first strand: chain 'l' and resid 65 through 68 removed outlier: 3.825A pdb=" N ALA l 65 " --> pdb=" O SER l 137 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'l' and resid 102 through 105 removed outlier: 3.579A pdb=" N ASP l 108 " --> pdb=" O ILE l 105 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'g' and resid 4 through 7 removed outlier: 6.476A pdb=" N GLN g 41 " --> pdb=" O LEU g 5 " (cutoff:3.500A) removed outlier: 7.411A pdb=" N LYS g 7 " --> pdb=" O GLN g 41 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N ILE g 43 " --> pdb=" O LYS g 7 " (cutoff:3.500A) No H-bonds generated for sheet with id= BV Processing sheet with id= BW, first strand: chain 'g' and resid 26 through 28 removed outlier: 3.767A pdb=" N ALA g 26 " --> pdb=" O VAL g 33 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'g' and resid 49 through 52 removed outlier: 3.618A pdb=" N ALA g 474 " --> pdb=" O MET g 51 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N LYS g 502 " --> pdb=" O VAL g 506 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N VAL g 506 " --> pdb=" O LYS g 502 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'g' and resid 234 through 236 removed outlier: 3.681A pdb=" N THR g 308 " --> pdb=" O LEU g 272 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N THR g 388 " --> pdb=" O ILE g 311 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'g' and resid 282 through 284 Processing sheet with id= CA, first strand: chain 'g' and resid 318 through 323 Processing sheet with id= CB, first strand: chain 'g' and resid 523 through 525 Processing sheet with id= CC, first strand: chain 'g' and resid 11 through 13 removed outlier: 3.722A pdb=" N ASP g 21 " --> pdb=" O ILE g 11 " (cutoff:3.500A) removed outlier: 7.994A pdb=" N ASP g 13 " --> pdb=" O LYS g 19 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N LYS g 19 " --> pdb=" O ASP g 13 " (cutoff:3.500A) Processing sheet with id= CD, first strand: chain 'g' and resid 54 through 56 removed outlier: 7.157A pdb=" N ASP g 56 " --> pdb=" O THR g 116 " (cutoff:3.500A) removed outlier: 4.278A pdb=" N THR g 118 " --> pdb=" O ASP g 56 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ASP g 142 " --> pdb=" O THR g 118 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N GLU g 120 " --> pdb=" O ASP g 142 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N ALA g 144 " --> pdb=" O GLU g 120 " (cutoff:3.500A) removed outlier: 7.580A pdb=" N ALA g 122 " --> pdb=" O ALA g 144 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N MET g 146 " --> pdb=" O ALA g 122 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'j' and resid 9 through 12 removed outlier: 6.020A pdb=" N CYS j 80 " --> pdb=" O ILE j 10 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N GLN j 12 " --> pdb=" O CYS j 80 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N ILE j 82 " --> pdb=" O GLN j 12 " (cutoff:3.500A) No H-bonds generated for sheet with id= CE Processing sheet with id= CF, first strand: chain 'j' and resid 37 through 39 removed outlier: 3.619A pdb=" N THR j 53 " --> pdb=" O ALA j 68 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'm' and resid 187 through 191 Processing sheet with id= CH, first strand: chain 'k' and resid 7 through 13 Processing sheet with id= CI, first strand: chain 'k' and resid 52 through 54 Processing sheet with id= CJ, first strand: chain 'k' and resid 140 through 143 Processing sheet with id= CK, first strand: chain 'k' and resid 270 through 276 removed outlier: 6.888A pdb=" N GLU k 273 " --> pdb=" O ARG k 343 " (cutoff:3.500A) removed outlier: 5.501A pdb=" N ARG k 343 " --> pdb=" O GLU k 273 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N THR k 275 " --> pdb=" O LEU k 341 " (cutoff:3.500A) removed outlier: 5.760A pdb=" N LEU k 341 " --> pdb=" O THR k 275 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'h' and resid 3 through 5 removed outlier: 3.606A pdb=" N VAL h 24 " --> pdb=" O LYS h 3 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N GLU h 33 " --> pdb=" O THR h 23 " (cutoff:3.500A) Processing sheet with id= CM, first strand: chain 'h' and resid 57 through 60 Processing sheet with id= CN, first strand: chain 'h' and resid 114 through 117 removed outlier: 5.882A pdb=" N MET h 344 " --> pdb=" O LEU h 89 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N TYR h 91 " --> pdb=" O MET h 344 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N ILE h 346 " --> pdb=" O TYR h 91 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N ASN h 347 " --> pdb=" O PRO h 368 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N VAL h 370 " --> pdb=" O ASN h 347 " (cutoff:3.500A) removed outlier: 6.402A pdb=" N LEU h 385 " --> pdb=" O THR h 371 " (cutoff:3.500A) Processing sheet with id= CO, first strand: chain 'h' and resid 185 through 189 Processing sheet with id= CP, first strand: chain 'h' and resid 398 through 401 1888 hydrogen bonds defined for protein. 5286 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 25.56 Time building geometry restraints manager: 21.96 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.40: 25960 1.40 - 1.62: 38216 1.62 - 1.85: 852 1.85 - 2.07: 0 2.07 - 2.30: 624 Bond restraints: 65652 Sorted by residual: bond pdb=" C1' MGD H 502 " pdb=" C2' MGD H 502 " ideal model delta sigma weight residual 1.528 1.245 0.283 2.00e-02 2.50e+03 2.01e+02 bond pdb=" C1' MGD h 502 " pdb=" C2' MGD h 502 " ideal model delta sigma weight residual 1.528 1.245 0.283 2.00e-02 2.50e+03 2.01e+02 bond pdb=" C1' MGD H 503 " pdb=" C2' MGD H 503 " ideal model delta sigma weight residual 1.528 1.261 0.267 2.00e-02 2.50e+03 1.78e+02 bond pdb=" C1' MGD h 503 " pdb=" C2' MGD h 503 " ideal model delta sigma weight residual 1.528 1.262 0.266 2.00e-02 2.50e+03 1.77e+02 bond pdb=" C3' MGD h 503 " pdb=" C4' MGD h 503 " ideal model delta sigma weight residual 1.522 1.263 0.259 2.00e-02 2.50e+03 1.67e+02 ... (remaining 65647 not shown) Histogram of bond angle deviations from ideal: 70.61 - 88.59: 608 88.59 - 106.58: 2932 106.58 - 124.56: 84357 124.56 - 142.55: 1345 142.55 - 160.53: 4 Bond angle restraints: 89246 Sorted by residual: angle pdb=" S1 9S8 B 302 " pdb="FE4 9S8 B 302 " pdb=" S5 9S8 B 302 " ideal model delta sigma weight residual 156.31 73.44 82.87 3.00e+00 1.11e-01 7.63e+02 angle pdb=" S1 9S8 b 302 " pdb="FE4 9S8 b 302 " pdb=" S5 9S8 b 302 " ideal model delta sigma weight residual 156.31 73.46 82.85 3.00e+00 1.11e-01 7.63e+02 angle pdb=" S1 9S8 b 301 " pdb="FE4 9S8 b 301 " pdb=" S5 9S8 b 301 " ideal model delta sigma weight residual 156.31 73.89 82.42 3.00e+00 1.11e-01 7.55e+02 angle pdb=" S1 9S8 B 301 " pdb="FE4 9S8 B 301 " pdb=" S5 9S8 B 301 " ideal model delta sigma weight residual 156.31 73.90 82.41 3.00e+00 1.11e-01 7.55e+02 angle pdb="FE6 9S8 b 301 " pdb=" S7 9S8 b 301 " pdb="FE9 9S8 b 301 " ideal model delta sigma weight residual 157.67 103.60 54.07 3.00e+00 1.11e-01 3.25e+02 ... (remaining 89241 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.28: 38397 35.28 - 70.56: 958 70.56 - 105.84: 93 105.84 - 141.12: 24 141.12 - 176.40: 22 Dihedral angle restraints: 39494 sinusoidal: 16046 harmonic: 23448 Sorted by residual: dihedral pdb=" C TRP D 527 " pdb=" N TRP D 527 " pdb=" CA TRP D 527 " pdb=" CB TRP D 527 " ideal model delta harmonic sigma weight residual -122.60 -152.95 30.35 0 2.50e+00 1.60e-01 1.47e+02 dihedral pdb=" C TRP d 527 " pdb=" N TRP d 527 " pdb=" CA TRP d 527 " pdb=" CB TRP d 527 " ideal model delta harmonic sigma weight residual -122.60 -152.94 30.34 0 2.50e+00 1.60e-01 1.47e+02 dihedral pdb=" N TRP D 527 " pdb=" C TRP D 527 " pdb=" CA TRP D 527 " pdb=" CB TRP D 527 " ideal model delta harmonic sigma weight residual 122.80 153.02 -30.22 0 2.50e+00 1.60e-01 1.46e+02 ... (remaining 39491 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.259: 9734 0.259 - 0.517: 154 0.517 - 0.776: 10 0.776 - 1.035: 6 1.035 - 1.293: 12 Chirality restraints: 9916 Sorted by residual: chirality pdb=" CA TRP D 527 " pdb=" N TRP D 527 " pdb=" C TRP D 527 " pdb=" CB TRP D 527 " both_signs ideal model delta sigma weight residual False 2.51 1.22 1.29 2.00e-01 2.50e+01 4.18e+01 chirality pdb=" CA TRP d 527 " pdb=" N TRP d 527 " pdb=" C TRP d 527 " pdb=" CB TRP d 527 " both_signs ideal model delta sigma weight residual False 2.51 1.22 1.29 2.00e-01 2.50e+01 4.18e+01 chirality pdb="FE2 SF4 H 504 " pdb=" S1 SF4 H 504 " pdb=" S3 SF4 H 504 " pdb=" S4 SF4 H 504 " both_signs ideal model delta sigma weight residual False 10.55 9.35 1.21 2.00e-01 2.50e+01 3.64e+01 ... (remaining 9913 not shown) Planarity restraints: 11360 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB HIS g 237 " -0.009 2.00e-02 2.50e+03 4.72e-02 3.34e+01 pdb=" CG HIS g 237 " -0.005 2.00e-02 2.50e+03 pdb=" ND1 HIS g 237 " -0.024 2.00e-02 2.50e+03 pdb=" CD2 HIS g 237 " 0.057 2.00e-02 2.50e+03 pdb=" CE1 HIS g 237 " 0.059 2.00e-02 2.50e+03 pdb=" NE2 HIS g 237 " -0.078 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS G 237 " 0.009 2.00e-02 2.50e+03 4.70e-02 3.31e+01 pdb=" CG HIS G 237 " 0.004 2.00e-02 2.50e+03 pdb=" ND1 HIS G 237 " 0.024 2.00e-02 2.50e+03 pdb=" CD2 HIS G 237 " -0.056 2.00e-02 2.50e+03 pdb=" CE1 HIS G 237 " -0.059 2.00e-02 2.50e+03 pdb=" NE2 HIS G 237 " 0.077 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA d 546 " -0.020 2.00e-02 2.50e+03 4.09e-02 1.67e+01 pdb=" C ALA d 546 " 0.071 2.00e-02 2.50e+03 pdb=" O ALA d 546 " -0.027 2.00e-02 2.50e+03 pdb=" N THR d 547 " -0.024 2.00e-02 2.50e+03 ... (remaining 11357 not shown) Histogram of nonbonded interaction distances: 1.95 - 2.54: 421 2.54 - 3.13: 51762 3.13 - 3.72: 99254 3.72 - 4.31: 151202 4.31 - 4.90: 249989 Nonbonded interactions: 552628 Sorted by model distance: nonbonded pdb=" OQ1 KCX g 184 " pdb="ZN ZN g 601 " model vdw 1.955 2.230 nonbonded pdb=" OQ1 KCX G 184 " pdb="ZN ZN G 601 " model vdw 1.955 2.230 nonbonded pdb=" OD1 ASP g 390 " pdb="ZN ZN g 601 " model vdw 2.012 2.230 nonbonded pdb=" OD1 ASP G 390 " pdb="ZN ZN G 601 " model vdw 2.013 2.230 nonbonded pdb=" OQ2 KCX g 184 " pdb="ZN ZN g 602 " model vdw 2.077 2.230 ... (remaining 552623 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'C' selection = chain 'c' } ncs_group { reference = chain 'D' selection = chain 'd' } ncs_group { reference = chain 'E' selection = chain 'e' } ncs_group { reference = chain 'F' selection = chain 'f' } ncs_group { reference = chain 'G' selection = chain 'g' } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'I' selection = chain 'i' } ncs_group { reference = chain 'J' selection = chain 'j' } ncs_group { reference = chain 'K' selection = chain 'k' } ncs_group { reference = chain 'L' selection = chain 'l' } ncs_group { reference = chain 'M' selection = chain 'm' } 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: 4.820 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.280 Construct map_model_manager: 0.040 Extract box with map and model: 18.720 Check model and map are aligned: 0.710 Set scattering table: 0.450 Process input model: 154.080 Find NCS groups from input model: 3.500 Set up NCS constraints: 0.800 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.390 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 194.810 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7817 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 : 0.012 0.283 65652 Z= 0.763 Angle : 1.370 82.866 89246 Z= 0.742 Chirality : 0.096 1.293 9916 Planarity : 0.006 0.069 11360 Dihedral : 16.621 176.401 24488 Min Nonbonded Distance : 1.955 Molprobity Statistics. All-atom Clashscore : 10.38 Ramachandran Plot: Outliers : 0.15 % Allowed : 7.76 % Favored : 92.09 % Rotamer: Outliers : 3.41 % Allowed : 2.64 % Favored : 93.95 % Cbeta Deviations : 0.63 % Peptide Plane: Cis-proline : 1.54 % 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: -1.69 (0.09), residues: 8154 helix: -0.24 (0.09), residues: 2990 sheet: -1.67 (0.14), residues: 1210 loop : -1.59 (0.09), residues: 3954 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRP h 308 HIS 0.072 0.002 HIS g 237 PHE 0.032 0.003 PHE g 154 TYR 0.068 0.003 TYR d 516 ARG 0.011 0.001 ARG A 212 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2073 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 1841 time to evaluate : 5.377 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: A 34 LYS cc_start: 0.7371 (mttm) cc_final: 0.7096 (mttp) REVERT: A 46 GLN cc_start: 0.7051 (mm-40) cc_final: 0.6820 (mm-40) REVERT: A 88 LYS cc_start: 0.7686 (ttmt) cc_final: 0.7250 (ttpt) REVERT: A 147 GLU cc_start: 0.7143 (tp30) cc_final: 0.6931 (tp30) REVERT: A 160 MET cc_start: 0.8157 (mtm) cc_final: 0.7927 (mtm) REVERT: A 209 ASP cc_start: 0.7009 (m-30) cc_final: 0.6668 (m-30) REVERT: A 327 GLU cc_start: 0.7394 (mp0) cc_final: 0.6861 (mp0) REVERT: A 420 CYS cc_start: 0.7606 (OUTLIER) cc_final: 0.7390 (p) REVERT: A 453 MET cc_start: 0.7236 (mmm) cc_final: 0.6961 (mmm) REVERT: A 522 LYS cc_start: 0.7994 (mttm) cc_final: 0.7720 (mtmm) REVERT: A 536 GLU cc_start: 0.6394 (pm20) cc_final: 0.6192 (pm20) REVERT: A 562 ASP cc_start: 0.6615 (OUTLIER) cc_final: 0.5966 (p0) REVERT: F 86 MET cc_start: 0.7310 (mmt) cc_final: 0.6913 (mmt) REVERT: F 89 ILE cc_start: 0.7859 (mm) cc_final: 0.7654 (mt) REVERT: F 115 LYS cc_start: 0.8173 (tttt) cc_final: 0.7714 (tttm) REVERT: F 128 LYS cc_start: 0.8095 (mttp) cc_final: 0.7819 (mttm) REVERT: E 20 LYS cc_start: 0.7428 (mmmt) cc_final: 0.7044 (mttp) REVERT: E 95 LYS cc_start: 0.7917 (mppt) cc_final: 0.7621 (mmtt) REVERT: E 140 LYS cc_start: 0.7862 (mttp) cc_final: 0.7528 (mmtp) REVERT: E 155 LYS cc_start: 0.7147 (ptmm) cc_final: 0.6813 (tttp) REVERT: E 158 ILE cc_start: 0.8162 (mt) cc_final: 0.7876 (mm) REVERT: E 160 LYS cc_start: 0.8140 (OUTLIER) cc_final: 0.7880 (mmmm) REVERT: E 180 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7143 (mt-10) REVERT: E 233 ASN cc_start: 0.8131 (m-40) cc_final: 0.7704 (m-40) REVERT: E 256 LYS cc_start: 0.7808 (mtmt) cc_final: 0.7546 (mtmm) REVERT: E 259 LYS cc_start: 0.7322 (ttpt) cc_final: 0.6870 (ttpp) REVERT: E 261 MET cc_start: 0.7903 (mmt) cc_final: 0.7573 (mmt) REVERT: E 278 LYS cc_start: 0.7606 (OUTLIER) cc_final: 0.7094 (mptt) REVERT: E 286 MET cc_start: 0.8089 (mtt) cc_final: 0.7397 (mtt) REVERT: E 354 MET cc_start: 0.7987 (mmt) cc_final: 0.7650 (mmt) REVERT: C 12 ASP cc_start: 0.7130 (m-30) cc_final: 0.6696 (m-30) REVERT: C 13 LYS cc_start: 0.7390 (tttp) cc_final: 0.6974 (tmmt) REVERT: C 14 LYS cc_start: 0.7249 (tttp) cc_final: 0.6757 (tttt) REVERT: C 31 GLN cc_start: 0.7027 (mm-40) cc_final: 0.6790 (mm110) REVERT: C 109 MET cc_start: 0.7600 (mmm) cc_final: 0.7367 (mmm) REVERT: C 117 LYS cc_start: 0.7676 (mtmt) cc_final: 0.7422 (mtmp) REVERT: C 167 PHE cc_start: 0.7814 (m-80) cc_final: 0.7613 (m-80) REVERT: C 177 HIS cc_start: 0.7763 (t-90) cc_final: 0.7308 (t-90) REVERT: C 181 LYS cc_start: 0.7464 (tptt) cc_final: 0.7198 (tppt) REVERT: C 186 ARG cc_start: 0.7322 (ttp80) cc_final: 0.6870 (ttp80) REVERT: B 3 GLU cc_start: 0.6670 (mt-10) cc_final: 0.6407 (mt-10) REVERT: B 33 LYS cc_start: 0.7750 (tptm) cc_final: 0.7411 (tptp) REVERT: B 69 GLU cc_start: 0.6463 (tt0) cc_final: 0.6238 (mm-30) REVERT: B 96 ASN cc_start: 0.7118 (t0) cc_final: 0.6640 (t0) REVERT: B 101 ASP cc_start: 0.6580 (m-30) cc_final: 0.6347 (m-30) REVERT: B 102 ASN cc_start: 0.7288 (m-40) cc_final: 0.6955 (m-40) REVERT: B 136 GLN cc_start: 0.7572 (tp-100) cc_final: 0.7308 (tp-100) REVERT: B 150 LYS cc_start: 0.7582 (mmmt) cc_final: 0.7042 (mmmm) REVERT: B 179 GLU cc_start: 0.6435 (OUTLIER) cc_final: 0.6219 (mm-30) REVERT: B 192 ARG cc_start: 0.7344 (ttp-110) cc_final: 0.7040 (ttm110) REVERT: B 219 LYS cc_start: 0.7939 (OUTLIER) cc_final: 0.7691 (mtpt) REVERT: B 224 GLN cc_start: 0.7788 (tt0) cc_final: 0.7463 (tt0) REVERT: B 229 ASP cc_start: 0.6797 (m-30) cc_final: 0.6518 (m-30) REVERT: B 233 GLU cc_start: 0.7523 (OUTLIER) cc_final: 0.7132 (pm20) REVERT: D 32 LYS cc_start: 0.8057 (mmmm) cc_final: 0.7851 (mmmt) REVERT: D 58 GLU cc_start: 0.7388 (mm-30) cc_final: 0.7160 (mm-30) REVERT: D 83 ASP cc_start: 0.6828 (t70) cc_final: 0.6439 (m-30) REVERT: D 87 ASP cc_start: 0.7319 (m-30) cc_final: 0.6718 (m-30) REVERT: D 116 GLU cc_start: 0.7925 (mp0) cc_final: 0.7387 (mp0) REVERT: D 130 LYS cc_start: 0.8089 (OUTLIER) cc_final: 0.7798 (mmtt) REVERT: D 139 ARG cc_start: 0.6915 (mmt180) cc_final: 0.6592 (mmt90) REVERT: D 169 ASP cc_start: 0.6634 (OUTLIER) cc_final: 0.6299 (p0) REVERT: D 334 GLN cc_start: 0.7530 (mp10) cc_final: 0.6923 (mp10) REVERT: D 366 GLU cc_start: 0.7302 (mt-10) cc_final: 0.7039 (mt-10) REVERT: D 367 LYS cc_start: 0.7753 (ttpt) cc_final: 0.7487 (ttpp) REVERT: D 373 ASN cc_start: 0.6912 (m110) cc_final: 0.6585 (m-40) REVERT: D 386 ILE cc_start: 0.7256 (mm) cc_final: 0.7005 (tp) REVERT: D 465 LYS cc_start: 0.8349 (tttm) cc_final: 0.8050 (tttm) REVERT: D 472 GLN cc_start: 0.6877 (mm110) cc_final: 0.6579 (mm-40) REVERT: D 533 GLU cc_start: 0.6721 (pp20) cc_final: 0.6213 (pp20) REVERT: D 555 PHE cc_start: 0.7225 (m-80) cc_final: 0.6996 (m-80) REVERT: I 75 ARG cc_start: 0.7205 (OUTLIER) cc_final: 0.6691 (ttp80) REVERT: I 82 GLN cc_start: 0.8046 (mt0) cc_final: 0.7832 (mt0) REVERT: I 87 GLU cc_start: 0.7061 (tt0) cc_final: 0.6444 (tt0) REVERT: I 122 GLU cc_start: 0.7528 (mt-10) cc_final: 0.7225 (mt-10) REVERT: I 125 GLU cc_start: 0.7912 (mp0) cc_final: 0.7684 (mp0) REVERT: G 7 LYS cc_start: 0.7808 (tttm) cc_final: 0.7466 (ttpp) REVERT: G 31 LYS cc_start: 0.7102 (mtmm) cc_final: 0.6764 (mmtp) REVERT: G 52 SER cc_start: 0.7958 (t) cc_final: 0.7634 (p) REVERT: G 119 ASN cc_start: 0.8157 (t0) cc_final: 0.7814 (t0) REVERT: G 134 GLU cc_start: 0.8245 (OUTLIER) cc_final: 0.8010 (mt-10) REVERT: G 223 GLU cc_start: 0.6363 (mt-10) cc_final: 0.6098 (mt-10) REVERT: G 260 TYR cc_start: 0.8159 (m-80) cc_final: 0.7629 (m-80) REVERT: G 333 ASN cc_start: 0.8031 (t0) cc_final: 0.7619 (t0) REVERT: G 348 GLU cc_start: 0.6750 (OUTLIER) cc_final: 0.6258 (mt-10) REVERT: G 503 GLU cc_start: 0.7552 (pt0) cc_final: 0.7342 (pt0) REVERT: G 528 MET cc_start: 0.7754 (ttp) cc_final: 0.7536 (ttp) REVERT: J 19 ILE cc_start: 0.7866 (mt) cc_final: 0.7643 (mp) REVERT: J 23 ILE cc_start: 0.7714 (mm) cc_final: 0.6876 (mm) REVERT: K 96 LYS cc_start: 0.8138 (mtpt) cc_final: 0.7731 (mtpt) REVERT: H 72 GLU cc_start: 0.6868 (tp30) cc_final: 0.6650 (mm-30) REVERT: H 76 ASP cc_start: 0.6402 (t70) cc_final: 0.6167 (t70) REVERT: H 90 MET cc_start: 0.8148 (ttm) cc_final: 0.7806 (ttm) REVERT: H 202 TYR cc_start: 0.7521 (m-80) cc_final: 0.7264 (m-80) REVERT: H 237 LYS cc_start: 0.7179 (ttpp) cc_final: 0.6916 (tmtm) REVERT: H 321 GLN cc_start: 0.7379 (mm110) cc_final: 0.6873 (pp30) REVERT: H 336 MET cc_start: 0.7325 (mtp) cc_final: 0.7070 (mtm) REVERT: H 362 LYS cc_start: 0.7605 (mttt) cc_final: 0.7261 (mmmt) REVERT: a 34 LYS cc_start: 0.7402 (mttm) cc_final: 0.7166 (mttp) REVERT: a 46 GLN cc_start: 0.7102 (mm-40) cc_final: 0.6810 (mm110) REVERT: a 88 LYS cc_start: 0.7823 (ttmt) cc_final: 0.7435 (ttmt) REVERT: a 135 LYS cc_start: 0.8255 (mttp) cc_final: 0.7981 (mttt) REVERT: a 147 GLU cc_start: 0.7113 (tp30) cc_final: 0.6792 (tp30) REVERT: a 160 MET cc_start: 0.8182 (mtm) cc_final: 0.7949 (mtm) REVERT: a 172 LYS cc_start: 0.7357 (tttt) cc_final: 0.6789 (tppt) REVERT: a 217 GLU cc_start: 0.6700 (tp30) cc_final: 0.6303 (mm-30) REVERT: a 250 GLU cc_start: 0.7114 (mt-10) cc_final: 0.6822 (mt-10) REVERT: a 327 GLU cc_start: 0.7530 (mp0) cc_final: 0.7058 (mp0) REVERT: a 336 LYS cc_start: 0.7607 (ttmm) cc_final: 0.7384 (ttmm) REVERT: a 395 MET cc_start: 0.7026 (mmm) cc_final: 0.6804 (mmm) REVERT: a 396 LYS cc_start: 0.8182 (mttm) cc_final: 0.7758 (mttm) REVERT: a 515 GLU cc_start: 0.6340 (tm-30) cc_final: 0.5772 (tm-30) REVERT: a 520 LEU cc_start: 0.8197 (OUTLIER) cc_final: 0.7872 (tt) REVERT: a 522 LYS cc_start: 0.7951 (mttm) cc_final: 0.7560 (mtmm) REVERT: a 562 ASP cc_start: 0.6778 (OUTLIER) cc_final: 0.6228 (p0) REVERT: a 583 MET cc_start: 0.7211 (mmt) cc_final: 0.6927 (mmm) REVERT: a 594 MET cc_start: 0.6348 (ttp) cc_final: 0.6116 (tmm) REVERT: f 115 LYS cc_start: 0.7968 (tttt) cc_final: 0.7513 (tttm) REVERT: f 128 LYS cc_start: 0.7972 (mttp) cc_final: 0.7685 (mttm) REVERT: f 130 LEU cc_start: 0.7955 (mt) cc_final: 0.7594 (mp) REVERT: e 20 LYS cc_start: 0.7333 (mmmt) cc_final: 0.7092 (mttm) REVERT: e 39 MET cc_start: 0.6613 (mtt) cc_final: 0.6322 (mtm) REVERT: e 68 GLN cc_start: 0.7395 (mt0) cc_final: 0.7172 (mm-40) REVERT: e 95 LYS cc_start: 0.7797 (mppt) cc_final: 0.7469 (mmmt) REVERT: e 140 LYS cc_start: 0.7697 (mttp) cc_final: 0.7419 (mmtp) REVERT: e 155 LYS cc_start: 0.7077 (ptmm) cc_final: 0.6669 (tttp) REVERT: e 158 ILE cc_start: 0.8237 (mt) cc_final: 0.8007 (mm) REVERT: e 177 ASP cc_start: 0.6890 (p0) cc_final: 0.6616 (m-30) REVERT: e 259 LYS cc_start: 0.7194 (ttpt) cc_final: 0.6757 (tmmt) REVERT: e 278 LYS cc_start: 0.7464 (OUTLIER) cc_final: 0.6924 (mtmm) REVERT: e 286 MET cc_start: 0.7911 (mtt) cc_final: 0.7372 (mtt) REVERT: e 288 SER cc_start: 0.8322 (m) cc_final: 0.8109 (m) REVERT: e 397 ARG cc_start: 0.7616 (ttp-110) cc_final: 0.7372 (ttm110) REVERT: c 12 ASP cc_start: 0.7078 (m-30) cc_final: 0.6672 (m-30) REVERT: c 13 LYS cc_start: 0.7460 (tttp) cc_final: 0.7036 (tmmt) REVERT: c 14 LYS cc_start: 0.7390 (tttp) cc_final: 0.6961 (tttt) REVERT: c 30 THR cc_start: 0.7891 (m) cc_final: 0.7569 (t) REVERT: c 31 GLN cc_start: 0.7204 (mm-40) cc_final: 0.6766 (mm110) REVERT: c 32 LYS cc_start: 0.7793 (mtmt) cc_final: 0.7389 (mtmm) REVERT: c 109 MET cc_start: 0.7586 (mmm) cc_final: 0.7349 (mmm) REVERT: c 117 LYS cc_start: 0.7770 (mtmt) cc_final: 0.7542 (mtmp) REVERT: c 123 LYS cc_start: 0.7990 (mmtt) cc_final: 0.7762 (mmtt) REVERT: c 143 ASP cc_start: 0.6383 (p0) cc_final: 0.6055 (p0) REVERT: c 157 ASP cc_start: 0.7516 (m-30) cc_final: 0.7274 (m-30) REVERT: c 181 LYS cc_start: 0.7476 (tptt) cc_final: 0.7265 (tppp) REVERT: c 186 ARG cc_start: 0.7342 (ttp80) cc_final: 0.6947 (ttp80) REVERT: b 91 HIS cc_start: 0.7606 (t-90) cc_final: 0.7384 (t-90) REVERT: b 96 ASN cc_start: 0.7228 (t0) cc_final: 0.6636 (t0) REVERT: b 101 ASP cc_start: 0.6615 (m-30) cc_final: 0.6317 (m-30) REVERT: b 136 GLN cc_start: 0.7727 (tp-100) cc_final: 0.7499 (tp-100) REVERT: b 150 LYS cc_start: 0.7658 (mmmt) cc_final: 0.7187 (mmmm) REVERT: b 187 GLU cc_start: 0.7120 (pm20) cc_final: 0.6567 (pm20) REVERT: b 192 ARG cc_start: 0.7339 (ttp-110) cc_final: 0.7081 (ttm110) REVERT: b 218 GLU cc_start: 0.6513 (OUTLIER) cc_final: 0.6028 (tp30) REVERT: b 219 LYS cc_start: 0.7980 (OUTLIER) cc_final: 0.7610 (mtpt) REVERT: b 224 GLN cc_start: 0.7796 (tt0) cc_final: 0.7547 (tt0) REVERT: b 229 ASP cc_start: 0.6977 (m-30) cc_final: 0.6687 (m-30) REVERT: b 233 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.7268 (pm20) REVERT: d 32 LYS cc_start: 0.8171 (mmmm) cc_final: 0.7912 (mmmt) REVERT: d 64 ASP cc_start: 0.7075 (m-30) cc_final: 0.6861 (m-30) REVERT: d 83 ASP cc_start: 0.6873 (t70) cc_final: 0.6522 (m-30) REVERT: d 87 ASP cc_start: 0.7441 (m-30) cc_final: 0.6947 (m-30) REVERT: d 117 ASP cc_start: 0.7655 (m-30) cc_final: 0.7431 (m-30) REVERT: d 169 ASP cc_start: 0.6492 (OUTLIER) cc_final: 0.6062 (p0) REVERT: d 334 GLN cc_start: 0.7542 (mp10) cc_final: 0.6931 (tt0) REVERT: d 342 ASP cc_start: 0.7426 (m-30) cc_final: 0.7002 (m-30) REVERT: d 355 LYS cc_start: 0.8213 (mmtm) cc_final: 0.7991 (mmtp) REVERT: d 366 GLU cc_start: 0.7202 (mt-10) cc_final: 0.6966 (mt-10) REVERT: d 367 LYS cc_start: 0.7878 (ttpt) cc_final: 0.7644 (ttpp) REVERT: d 387 ASN cc_start: 0.7154 (m110) cc_final: 0.6775 (m110) REVERT: d 448 GLU cc_start: 0.7940 (mp0) cc_final: 0.7686 (mt-10) REVERT: d 478 HIS cc_start: 0.7986 (m90) cc_final: 0.7780 (m-70) REVERT: d 496 THR cc_start: 0.7273 (p) cc_final: 0.7071 (p) REVERT: d 521 ARG cc_start: 0.7444 (mmm160) cc_final: 0.7129 (mmm-85) REVERT: d 527 TRP cc_start: 0.6648 (OUTLIER) cc_final: 0.5542 (p-90) REVERT: d 555 PHE cc_start: 0.7371 (m-80) cc_final: 0.7169 (m-80) REVERT: d 559 TYR cc_start: 0.7236 (t80) cc_final: 0.6901 (t80) REVERT: i 75 ARG cc_start: 0.7147 (OUTLIER) cc_final: 0.6784 (ttp80) REVERT: i 82 GLN cc_start: 0.8189 (mt0) cc_final: 0.7979 (mt0) REVERT: i 87 GLU cc_start: 0.7027 (tt0) cc_final: 0.6565 (tt0) REVERT: g 7 LYS cc_start: 0.7713 (tttm) cc_final: 0.7248 (ttpp) REVERT: g 8 ASN cc_start: 0.7477 (t0) cc_final: 0.7044 (p0) REVERT: g 31 LYS cc_start: 0.7449 (mtmm) cc_final: 0.6917 (mmmt) REVERT: g 113 MET cc_start: 0.7154 (mmt) cc_final: 0.6761 (mmt) REVERT: g 179 LYS cc_start: 0.8057 (mmtm) cc_final: 0.7748 (mmtm) REVERT: g 185 VAL cc_start: 0.8708 (t) cc_final: 0.8469 (t) REVERT: g 252 ASP cc_start: 0.6945 (m-30) cc_final: 0.6675 (m-30) REVERT: g 333 ASN cc_start: 0.8038 (t0) cc_final: 0.7814 (t0) REVERT: g 348 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6547 (mt-10) REVERT: g 495 GLN cc_start: 0.7922 (tp-100) cc_final: 0.7601 (mm-40) REVERT: g 512 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6977 (mp0) REVERT: j 9 MET cc_start: 0.7699 (ttt) cc_final: 0.7392 (ttm) REVERT: j 23 ILE cc_start: 0.7739 (mm) cc_final: 0.7061 (mm) REVERT: m 215 CYS cc_start: 0.8199 (OUTLIER) cc_final: 0.7833 (p) REVERT: k 26 GLN cc_start: 0.8256 (tm-30) cc_final: 0.8046 (tm-30) REVERT: k 96 LYS cc_start: 0.8046 (mtpt) cc_final: 0.7691 (mtpt) REVERT: k 247 GLU cc_start: 0.7317 (pm20) cc_final: 0.7070 (mp0) REVERT: k 358 LYS cc_start: 0.7934 (mmmm) cc_final: 0.7494 (mppt) REVERT: h 22 ILE cc_start: 0.8600 (mm) cc_final: 0.8281 (mm) REVERT: h 72 GLU cc_start: 0.6927 (tp30) cc_final: 0.6508 (tp30) REVERT: h 90 MET cc_start: 0.8062 (ttm) cc_final: 0.7664 (ttm) REVERT: h 248 MET cc_start: 0.7348 (mtt) cc_final: 0.6855 (mtm) REVERT: h 317 ASP cc_start: 0.6956 (t70) cc_final: 0.6732 (t70) REVERT: h 321 GLN cc_start: 0.7400 (mm110) cc_final: 0.6811 (pp30) REVERT: h 336 MET cc_start: 0.7134 (mtp) cc_final: 0.6901 (mtp) REVERT: h 362 LYS cc_start: 0.7662 (mttt) cc_final: 0.7267 (mmmt) outliers start: 232 outliers final: 59 residues processed: 1977 average time/residue: 1.3896 time to fit residues: 3566.7295 Evaluate side-chains 1591 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 1509 time to evaluate : 5.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 199 SER Chi-restraints excluded: chain A residue 204 THR Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 562 ASP Chi-restraints excluded: chain E residue 28 THR Chi-restraints excluded: chain E residue 72 SER Chi-restraints excluded: chain E residue 160 LYS Chi-restraints excluded: chain E residue 278 LYS Chi-restraints excluded: chain E residue 284 LYS Chi-restraints excluded: chain B residue 178 GLU Chi-restraints excluded: chain B residue 179 GLU Chi-restraints excluded: chain B residue 219 LYS Chi-restraints excluded: chain B residue 233 GLU Chi-restraints excluded: chain D residue 130 LYS Chi-restraints excluded: chain D residue 169 ASP Chi-restraints excluded: chain D residue 476 ASP Chi-restraints excluded: chain D residue 527 TRP Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 77 LYS Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 134 GLU Chi-restraints excluded: chain G residue 348 GLU Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 179 ILE Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 128 CYS Chi-restraints excluded: chain K residue 264 ILE Chi-restraints excluded: chain K residue 266 VAL Chi-restraints excluded: chain H residue 297 TYR Chi-restraints excluded: chain H residue 408 ILE Chi-restraints excluded: chain H residue 424 GLU Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain a residue 199 SER Chi-restraints excluded: chain a residue 204 THR Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 520 LEU Chi-restraints excluded: chain a residue 561 LYS Chi-restraints excluded: chain a residue 562 ASP Chi-restraints excluded: chain e residue 28 THR Chi-restraints excluded: chain e residue 278 LYS Chi-restraints excluded: chain e residue 284 LYS Chi-restraints excluded: chain b residue 178 GLU Chi-restraints excluded: chain b residue 218 GLU Chi-restraints excluded: chain b residue 219 LYS Chi-restraints excluded: chain b residue 233 GLU Chi-restraints excluded: chain d residue 169 ASP Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 527 TRP Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 73 VAL Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 77 LYS Chi-restraints excluded: chain i residue 115 SER Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 346 GLU Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 179 ILE Chi-restraints excluded: chain m residue 187 ILE Chi-restraints excluded: chain m residue 215 CYS Chi-restraints excluded: chain m residue 217 VAL Chi-restraints excluded: chain k residue 128 CYS Chi-restraints excluded: chain k residue 266 VAL Chi-restraints excluded: chain h residue 297 TYR Chi-restraints excluded: chain h residue 408 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 682 optimal weight: 0.8980 chunk 612 optimal weight: 3.9990 chunk 339 optimal weight: 0.0370 chunk 209 optimal weight: 0.8980 chunk 413 optimal weight: 0.7980 chunk 327 optimal weight: 1.9990 chunk 633 optimal weight: 1.9990 chunk 245 optimal weight: 5.9990 chunk 385 optimal weight: 0.8980 chunk 471 optimal weight: 0.6980 chunk 733 optimal weight: 1.9990 overall best weight: 0.6658 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 93 ASN F 91 ASN F 95 ASN ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 33 HIS E 89 ASN E 366 GLN C 124 ASN ** C 137 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 183 ASN B 196 GLN D 115 ASN D 133 ASN D 251 ASN D 426 GLN I 81 GLN G 152 ASN ** G 270 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 274 ASN G 495 GLN ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 559 HIS J 73 GLN K 243 ASN H 97 ASN H 325 HIS H 327 ASN ** H 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 409 GLN a 19 ASN a 200 GLN f 8 GLN f 91 ASN f 95 ASN e 89 ASN e 366 GLN e 379 GLN c 77 ASN c 183 ASN b 102 ASN d 100 HIS d 115 ASN d 132 ASN d 133 ASN d 338 GLN d 388 GLN ** d 534 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 81 GLN g 143 GLN g 152 ASN ** g 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 561 HIS j 73 GLN j 90 GLN j 103 GLN k 243 ASN k 258 ASN h 97 ASN h 133 ASN h 161 HIS h 325 HIS h 327 ASN ** h 386 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.1555 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 65652 Z= 0.194 Angle : 0.605 8.490 89246 Z= 0.316 Chirality : 0.046 0.218 9916 Planarity : 0.005 0.062 11360 Dihedral : 11.557 179.857 9456 Min Nonbonded Distance : 1.936 Molprobity Statistics. All-atom Clashscore : 9.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.18 % Favored : 94.82 % Rotamer: Outliers : 3.42 % Allowed : 13.76 % Favored : 82.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.96 (0.09), residues: 8154 helix: 0.39 (0.09), residues: 2942 sheet: -1.18 (0.14), residues: 1224 loop : -1.20 (0.10), residues: 3988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP d 527 HIS 0.011 0.001 HIS G 391 PHE 0.022 0.002 PHE D 422 TYR 0.026 0.002 TYR D 516 ARG 0.008 0.000 ARG H 21 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1830 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 1597 time to evaluate : 5.399 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: A 46 GLN cc_start: 0.7052 (mm-40) cc_final: 0.6821 (mm-40) REVERT: A 80 GLU cc_start: 0.7602 (tp30) cc_final: 0.7354 (tp30) REVERT: A 88 LYS cc_start: 0.7610 (ttmt) cc_final: 0.7261 (ttmt) REVERT: A 140 VAL cc_start: 0.8497 (p) cc_final: 0.8232 (m) REVERT: A 147 GLU cc_start: 0.7102 (tp30) cc_final: 0.6883 (tp30) REVERT: A 160 MET cc_start: 0.8137 (mtm) cc_final: 0.7929 (mtm) REVERT: A 172 LYS cc_start: 0.7146 (tttt) cc_final: 0.6647 (tppt) REVERT: A 209 ASP cc_start: 0.6803 (m-30) cc_final: 0.6460 (m-30) REVERT: A 250 GLU cc_start: 0.7128 (mt-10) cc_final: 0.6854 (mt-10) REVERT: A 283 MET cc_start: 0.8435 (OUTLIER) cc_final: 0.8062 (mtt) REVERT: A 327 GLU cc_start: 0.7376 (mp0) cc_final: 0.6848 (mp0) REVERT: A 392 LYS cc_start: 0.8116 (mmpt) cc_final: 0.7912 (mmpt) REVERT: A 515 GLU cc_start: 0.6315 (tm-30) cc_final: 0.5903 (tm-30) REVERT: A 562 ASP cc_start: 0.6552 (p0) cc_final: 0.5971 (p0) REVERT: A 578 SER cc_start: 0.7835 (m) cc_final: 0.7543 (m) REVERT: F 86 MET cc_start: 0.7303 (mmt) cc_final: 0.7013 (mmt) REVERT: F 88 MET cc_start: 0.8243 (OUTLIER) cc_final: 0.7327 (ttp) REVERT: F 115 LYS cc_start: 0.8102 (tttt) cc_final: 0.7680 (tttm) REVERT: F 128 LYS cc_start: 0.8052 (mttp) cc_final: 0.7794 (mttm) REVERT: E 20 LYS cc_start: 0.7448 (mmmt) cc_final: 0.7160 (mmtp) REVERT: E 95 LYS cc_start: 0.7837 (mppt) cc_final: 0.7557 (mmmt) REVERT: E 140 LYS cc_start: 0.7817 (mttp) cc_final: 0.7573 (mmtp) REVERT: E 155 LYS cc_start: 0.6769 (ptmm) cc_final: 0.6556 (tttp) REVERT: E 158 ILE cc_start: 0.8178 (mt) cc_final: 0.7956 (mm) REVERT: E 160 LYS cc_start: 0.8074 (OUTLIER) cc_final: 0.7733 (mmmm) REVERT: E 180 GLU cc_start: 0.7517 (mt-10) cc_final: 0.7113 (mt-10) REVERT: E 233 ASN cc_start: 0.8068 (m-40) cc_final: 0.7632 (m-40) REVERT: E 242 GLU cc_start: 0.6912 (mm-30) cc_final: 0.6401 (tp30) REVERT: E 256 LYS cc_start: 0.7610 (mtmt) cc_final: 0.7408 (mtmm) REVERT: E 259 LYS cc_start: 0.7071 (ttpt) cc_final: 0.6727 (ttpp) REVERT: E 278 LYS cc_start: 0.7530 (mtpt) cc_final: 0.6935 (mptt) REVERT: E 286 MET cc_start: 0.7714 (mtt) cc_final: 0.7264 (mtt) REVERT: C 4 LYS cc_start: 0.6533 (pttm) cc_final: 0.6305 (pttt) REVERT: C 12 ASP cc_start: 0.7108 (m-30) cc_final: 0.6575 (m-30) REVERT: C 13 LYS cc_start: 0.7380 (tttp) cc_final: 0.6967 (tmmt) REVERT: C 14 LYS cc_start: 0.7319 (tttp) cc_final: 0.6664 (tttt) REVERT: C 31 GLN cc_start: 0.6974 (mm-40) cc_final: 0.6669 (mm110) REVERT: C 167 PHE cc_start: 0.7663 (m-80) cc_final: 0.7320 (m-80) REVERT: C 177 HIS cc_start: 0.7775 (t-90) cc_final: 0.7541 (t70) REVERT: C 181 LYS cc_start: 0.7487 (tptt) cc_final: 0.7243 (tppp) REVERT: C 186 ARG cc_start: 0.7290 (ttp80) cc_final: 0.6871 (ttp80) REVERT: B 3 GLU cc_start: 0.6681 (mt-10) cc_final: 0.6454 (mt-10) REVERT: B 96 ASN cc_start: 0.7375 (t0) cc_final: 0.6733 (t0) REVERT: B 97 ASP cc_start: 0.6337 (t0) cc_final: 0.5691 (m-30) REVERT: B 100 ARG cc_start: 0.6420 (OUTLIER) cc_final: 0.5931 (ttm110) REVERT: B 101 ASP cc_start: 0.6623 (m-30) cc_final: 0.6399 (m-30) REVERT: B 136 GLN cc_start: 0.7635 (tp-100) cc_final: 0.7417 (tp-100) REVERT: B 150 LYS cc_start: 0.7493 (mmmt) cc_final: 0.7070 (mmmm) REVERT: B 178 GLU cc_start: 0.7724 (mp0) cc_final: 0.7360 (mp0) REVERT: B 192 ARG cc_start: 0.7318 (ttp-110) cc_final: 0.7004 (ttm110) REVERT: B 224 GLN cc_start: 0.7735 (tt0) cc_final: 0.7412 (tt0) REVERT: B 229 ASP cc_start: 0.6786 (m-30) cc_final: 0.6538 (m-30) REVERT: D 32 LYS cc_start: 0.8024 (mmmm) cc_final: 0.7820 (mmmt) REVERT: D 169 ASP cc_start: 0.6580 (OUTLIER) cc_final: 0.6197 (p0) REVERT: D 205 ARG cc_start: 0.7341 (ptm160) cc_final: 0.7014 (ptt90) REVERT: D 275 ASP cc_start: 0.7333 (p0) cc_final: 0.6901 (p0) REVERT: D 334 GLN cc_start: 0.7364 (mp10) cc_final: 0.6660 (mp10) REVERT: D 367 LYS cc_start: 0.7916 (ttpt) cc_final: 0.7673 (ttpp) REVERT: D 373 ASN cc_start: 0.6771 (m110) cc_final: 0.6470 (m-40) REVERT: D 386 ILE cc_start: 0.7318 (mm) cc_final: 0.7035 (tp) REVERT: D 472 GLN cc_start: 0.6839 (mm110) cc_final: 0.6560 (mm-40) REVERT: D 476 ASP cc_start: 0.7339 (m-30) cc_final: 0.6918 (m-30) REVERT: D 478 HIS cc_start: 0.7937 (m-70) cc_final: 0.7734 (m90) REVERT: D 521 ARG cc_start: 0.7838 (mmp80) cc_final: 0.7507 (mmp80) REVERT: I 75 ARG cc_start: 0.7124 (OUTLIER) cc_final: 0.6830 (mtm180) REVERT: I 82 GLN cc_start: 0.7989 (mt0) cc_final: 0.7664 (mt0) REVERT: I 87 GLU cc_start: 0.7021 (tt0) cc_final: 0.6387 (tt0) REVERT: I 125 GLU cc_start: 0.7862 (mp0) cc_final: 0.7649 (mp0) REVERT: I 243 ILE cc_start: 0.8567 (tt) cc_final: 0.8267 (tt) REVERT: L 100 LYS cc_start: 0.8512 (OUTLIER) cc_final: 0.8100 (mttm) REVERT: L 102 TYR cc_start: 0.8530 (m-80) cc_final: 0.8129 (m-80) REVERT: G 7 LYS cc_start: 0.7684 (tttm) cc_final: 0.6954 (ttpp) REVERT: G 8 ASN cc_start: 0.7486 (t0) cc_final: 0.6782 (p0) REVERT: G 31 LYS cc_start: 0.7087 (mtmm) cc_final: 0.6723 (mmtp) REVERT: G 216 GLU cc_start: 0.7549 (mt-10) cc_final: 0.7306 (mt-10) REVERT: G 223 GLU cc_start: 0.6233 (mt-10) cc_final: 0.5953 (mt-10) REVERT: G 260 TYR cc_start: 0.8052 (m-80) cc_final: 0.7505 (m-80) REVERT: G 322 MET cc_start: 0.8129 (OUTLIER) cc_final: 0.7768 (mtt) REVERT: G 333 ASN cc_start: 0.8023 (t0) cc_final: 0.7705 (t0) REVERT: G 410 GLU cc_start: 0.6515 (pm20) cc_final: 0.6087 (pm20) REVERT: G 458 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8015 (pp) REVERT: G 503 GLU cc_start: 0.7526 (pt0) cc_final: 0.7061 (pt0) REVERT: G 512 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6759 (mp0) REVERT: J 112 GLU cc_start: 0.6368 (mm-30) cc_final: 0.6034 (mm-30) REVERT: M 200 LYS cc_start: 0.8380 (mttt) cc_final: 0.8076 (mtpm) REVERT: K 96 LYS cc_start: 0.8019 (mtpt) cc_final: 0.7803 (mtmt) REVERT: K 121 ASP cc_start: 0.7402 (t0) cc_final: 0.7184 (t0) REVERT: K 133 ASP cc_start: 0.7988 (m-30) cc_final: 0.7754 (m-30) REVERT: K 137 ARG cc_start: 0.8373 (OUTLIER) cc_final: 0.6592 (mmp-170) REVERT: K 349 LYS cc_start: 0.8000 (ptpt) cc_final: 0.7790 (ptmm) REVERT: H 6 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6812 (mp0) REVERT: H 76 ASP cc_start: 0.6505 (t70) cc_final: 0.6160 (t70) REVERT: H 90 MET cc_start: 0.8201 (ttm) cc_final: 0.7862 (ttm) REVERT: H 237 LYS cc_start: 0.7256 (ttpp) cc_final: 0.6967 (tmtt) REVERT: H 336 MET cc_start: 0.7376 (mtp) cc_final: 0.7130 (mtp) REVERT: H 341 GLU cc_start: 0.7625 (tt0) cc_final: 0.6881 (mt-10) REVERT: H 362 LYS cc_start: 0.7645 (mttt) cc_final: 0.7286 (mmtt) REVERT: H 363 GLN cc_start: 0.6981 (mm110) cc_final: 0.6753 (mm-40) REVERT: H 366 LYS cc_start: 0.7083 (mttp) cc_final: 0.6774 (mttt) REVERT: H 433 ARG cc_start: 0.6836 (tpt90) cc_final: 0.6530 (mmm-85) REVERT: a 46 GLN cc_start: 0.7168 (mm-40) cc_final: 0.6833 (mm110) REVERT: a 88 LYS cc_start: 0.7706 (ttmt) cc_final: 0.7397 (ttmt) REVERT: a 112 HIS cc_start: 0.6998 (m90) cc_final: 0.6630 (m90) REVERT: a 135 LYS cc_start: 0.8251 (mttp) cc_final: 0.7952 (mttp) REVERT: a 140 VAL cc_start: 0.8525 (p) cc_final: 0.8267 (m) REVERT: a 160 MET cc_start: 0.8161 (mtm) cc_final: 0.7942 (mtm) REVERT: a 172 LYS cc_start: 0.7304 (tttt) cc_final: 0.6780 (tppt) REVERT: a 217 GLU cc_start: 0.6695 (tp30) cc_final: 0.6444 (mm-30) REVERT: a 250 GLU cc_start: 0.7045 (mt-10) cc_final: 0.6741 (mt-10) REVERT: a 283 MET cc_start: 0.8437 (OUTLIER) cc_final: 0.8110 (mtt) REVERT: a 327 GLU cc_start: 0.7486 (mp0) cc_final: 0.7035 (mp0) REVERT: a 336 LYS cc_start: 0.7663 (ttmm) cc_final: 0.7285 (ttmm) REVERT: a 396 LYS cc_start: 0.7909 (mttm) cc_final: 0.7449 (mttm) REVERT: a 515 GLU cc_start: 0.6286 (tm-30) cc_final: 0.5755 (tm-30) REVERT: a 519 GLU cc_start: 0.6657 (mp0) cc_final: 0.6455 (mp0) REVERT: a 520 LEU cc_start: 0.7935 (OUTLIER) cc_final: 0.7600 (tt) REVERT: a 522 LYS cc_start: 0.7872 (mttm) cc_final: 0.7584 (mtmm) REVERT: a 531 ASP cc_start: 0.6918 (m-30) cc_final: 0.6709 (m-30) REVERT: a 562 ASP cc_start: 0.6698 (p0) cc_final: 0.6200 (p0) REVERT: a 594 MET cc_start: 0.6482 (ttp) cc_final: 0.6251 (tmm) REVERT: f 12 ILE cc_start: 0.8625 (mt) cc_final: 0.8370 (mm) REVERT: f 88 MET cc_start: 0.8198 (OUTLIER) cc_final: 0.7804 (ttp) REVERT: f 115 LYS cc_start: 0.7978 (tttt) cc_final: 0.7547 (tttm) REVERT: f 128 LYS cc_start: 0.7990 (mttp) cc_final: 0.7696 (mttm) REVERT: e 20 LYS cc_start: 0.7317 (mmmt) cc_final: 0.7001 (mmtp) REVERT: e 92 LYS cc_start: 0.7138 (mttm) cc_final: 0.6834 (mttp) REVERT: e 95 LYS cc_start: 0.7848 (mppt) cc_final: 0.7457 (mmtp) REVERT: e 100 CYS cc_start: 0.7706 (p) cc_final: 0.7496 (p) REVERT: e 140 LYS cc_start: 0.7683 (mttp) cc_final: 0.7342 (mmtp) REVERT: e 259 LYS cc_start: 0.6877 (ttpt) cc_final: 0.6528 (ttpt) REVERT: e 274 GLU cc_start: 0.6596 (OUTLIER) cc_final: 0.6361 (tm-30) REVERT: e 278 LYS cc_start: 0.7413 (mtpt) cc_final: 0.6859 (mptt) REVERT: e 286 MET cc_start: 0.7676 (mtt) cc_final: 0.7050 (mtt) REVERT: c 12 ASP cc_start: 0.7101 (m-30) cc_final: 0.6596 (m-30) REVERT: c 13 LYS cc_start: 0.7457 (tttp) cc_final: 0.7050 (tmmt) REVERT: c 14 LYS cc_start: 0.7298 (tttp) cc_final: 0.6857 (tttt) REVERT: c 30 THR cc_start: 0.7903 (m) cc_final: 0.7700 (t) REVERT: c 31 GLN cc_start: 0.7196 (mm-40) cc_final: 0.6738 (mm110) REVERT: c 32 LYS cc_start: 0.7802 (mtmt) cc_final: 0.7379 (mtmm) REVERT: c 109 MET cc_start: 0.7582 (mmm) cc_final: 0.7311 (mmm) REVERT: c 117 LYS cc_start: 0.7766 (mtmt) cc_final: 0.7490 (mttp) REVERT: c 118 ARG cc_start: 0.7425 (ptp-170) cc_final: 0.7191 (ptm-80) REVERT: c 143 ASP cc_start: 0.6490 (p0) cc_final: 0.6185 (p0) REVERT: c 157 ASP cc_start: 0.7534 (m-30) cc_final: 0.7270 (m-30) REVERT: c 166 GLU cc_start: 0.6667 (pm20) cc_final: 0.6426 (pm20) REVERT: c 181 LYS cc_start: 0.7471 (tptt) cc_final: 0.6784 (tppp) REVERT: c 186 ARG cc_start: 0.7316 (ttp80) cc_final: 0.6967 (ttp80) REVERT: b 96 ASN cc_start: 0.7306 (t0) cc_final: 0.6750 (t0) REVERT: b 97 ASP cc_start: 0.6369 (t0) cc_final: 0.5908 (m-30) REVERT: b 101 ASP cc_start: 0.6662 (m-30) cc_final: 0.6386 (m-30) REVERT: b 136 GLN cc_start: 0.7827 (tp-100) cc_final: 0.7627 (tp-100) REVERT: b 150 LYS cc_start: 0.7544 (mmmt) cc_final: 0.7143 (mmmm) REVERT: b 165 GLU cc_start: 0.7028 (OUTLIER) cc_final: 0.6517 (mt-10) REVERT: b 192 ARG cc_start: 0.7344 (ttp-110) cc_final: 0.7049 (ttm110) REVERT: b 224 GLN cc_start: 0.7796 (tt0) cc_final: 0.7516 (tt0) REVERT: b 229 ASP cc_start: 0.6955 (m-30) cc_final: 0.6700 (m-30) REVERT: d 87 ASP cc_start: 0.7455 (m-30) cc_final: 0.6869 (m-30) REVERT: d 169 ASP cc_start: 0.6527 (OUTLIER) cc_final: 0.5950 (p0) REVERT: d 275 ASP cc_start: 0.7085 (p0) cc_final: 0.6614 (p0) REVERT: d 278 LYS cc_start: 0.8091 (OUTLIER) cc_final: 0.7545 (mttm) REVERT: d 341 CYS cc_start: 0.7163 (m) cc_final: 0.6893 (t) REVERT: d 355 LYS cc_start: 0.8124 (mmtm) cc_final: 0.7843 (mmtp) REVERT: d 360 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6879 (mp0) REVERT: d 367 LYS cc_start: 0.7861 (ttpt) cc_final: 0.7601 (ttpp) REVERT: d 478 HIS cc_start: 0.7962 (m90) cc_final: 0.7718 (m-70) REVERT: d 521 ARG cc_start: 0.7382 (mmm160) cc_final: 0.7085 (mmm-85) REVERT: d 555 PHE cc_start: 0.7282 (m-80) cc_final: 0.7038 (m-80) REVERT: d 559 TYR cc_start: 0.7110 (t80) cc_final: 0.6850 (t80) REVERT: i 41 GLU cc_start: 0.6828 (tm-30) cc_final: 0.6583 (tm-30) REVERT: i 75 ARG cc_start: 0.7117 (OUTLIER) cc_final: 0.6696 (mtm180) REVERT: i 82 GLN cc_start: 0.8166 (mt0) cc_final: 0.7926 (mt0) REVERT: i 87 GLU cc_start: 0.7047 (tt0) cc_final: 0.6444 (tt0) REVERT: i 106 LYS cc_start: 0.8004 (pmtt) cc_final: 0.7704 (pmtt) REVERT: i 121 MET cc_start: 0.7565 (OUTLIER) cc_final: 0.7271 (ttt) REVERT: i 147 MET cc_start: 0.7935 (ttt) cc_final: 0.7476 (ttt) REVERT: i 252 LYS cc_start: 0.6671 (tttp) cc_final: 0.6442 (tptt) REVERT: g 7 LYS cc_start: 0.7633 (tttm) cc_final: 0.7245 (ttpp) REVERT: g 8 ASN cc_start: 0.7386 (t0) cc_final: 0.6898 (p0) REVERT: g 31 LYS cc_start: 0.7281 (mtmm) cc_final: 0.6666 (mmtp) REVERT: g 113 MET cc_start: 0.7101 (mmt) cc_final: 0.6726 (mmt) REVERT: g 252 ASP cc_start: 0.6889 (m-30) cc_final: 0.6620 (m-30) REVERT: g 310 ASP cc_start: 0.7784 (p0) cc_final: 0.7181 (p0) REVERT: g 348 GLU cc_start: 0.7077 (OUTLIER) cc_final: 0.6401 (mt-10) REVERT: g 495 GLN cc_start: 0.7841 (tp-100) cc_final: 0.7470 (mm-40) REVERT: g 512 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6901 (mp0) REVERT: g 564 ARG cc_start: 0.7113 (ttm170) cc_final: 0.6507 (ttp-170) REVERT: k 271 GLU cc_start: 0.7453 (mm-30) cc_final: 0.7206 (mm-30) REVERT: k 290 ASP cc_start: 0.6352 (m-30) cc_final: 0.5814 (m-30) REVERT: k 358 LYS cc_start: 0.7895 (mmmm) cc_final: 0.7506 (mppt) REVERT: h 22 ILE cc_start: 0.8618 (mm) cc_final: 0.8412 (mm) REVERT: h 46 LYS cc_start: 0.7389 (mtmp) cc_final: 0.7136 (mtpm) REVERT: h 59 MET cc_start: 0.7083 (mtt) cc_final: 0.5981 (tpt) REVERT: h 80 ARG cc_start: 0.7593 (mtt-85) cc_final: 0.7207 (mtt-85) REVERT: h 90 MET cc_start: 0.8190 (ttm) cc_final: 0.7621 (ttm) REVERT: h 202 TYR cc_start: 0.7405 (m-80) cc_final: 0.6940 (m-80) REVERT: h 248 MET cc_start: 0.7364 (mtt) cc_final: 0.6869 (mtm) REVERT: h 317 ASP cc_start: 0.6868 (t70) cc_final: 0.6663 (t70) REVERT: h 321 GLN cc_start: 0.7287 (mm110) cc_final: 0.6710 (pp30) REVERT: h 336 MET cc_start: 0.7187 (mtp) cc_final: 0.6915 (mtp) REVERT: h 339 ARG cc_start: 0.7842 (mtm180) cc_final: 0.7629 (mtm180) REVERT: h 356 PHE cc_start: 0.8574 (OUTLIER) cc_final: 0.8192 (m-10) REVERT: h 362 LYS cc_start: 0.7630 (mttt) cc_final: 0.7198 (mmmt) REVERT: h 363 GLN cc_start: 0.7077 (mm110) cc_final: 0.6473 (mt0) REVERT: h 378 MET cc_start: 0.8470 (mmp) cc_final: 0.7866 (mmp) outliers start: 233 outliers final: 96 residues processed: 1718 average time/residue: 1.3846 time to fit residues: 3102.2655 Evaluate side-chains 1601 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 1484 time to evaluate : 5.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 143 SER Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 160 LYS Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 281 ASP Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain B residue 100 ARG Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain D residue 64 ASP Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 169 ASP Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 161 ASN Chi-restraints excluded: chain G residue 191 THR Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 323 THR Chi-restraints excluded: chain G residue 348 GLU Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 458 LEU Chi-restraints excluded: chain G residue 505 VAL Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 179 ILE Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 217 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 266 VAL Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 36 ASN Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 346 ILE Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 520 LEU Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 274 GLU Chi-restraints excluded: chain e residue 281 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 165 GLU Chi-restraints excluded: chain b residue 282 ASP Chi-restraints excluded: chain d residue 67 THR Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 169 ASP Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 305 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 544 LYS Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 22 THR Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 115 SER Chi-restraints excluded: chain i residue 121 MET Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain g residue 323 THR Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 179 ILE Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 217 VAL Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain h residue 33 GLU Chi-restraints excluded: chain h residue 342 VAL Chi-restraints excluded: chain h residue 356 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 407 optimal weight: 1.9990 chunk 227 optimal weight: 4.9990 chunk 610 optimal weight: 4.9990 chunk 499 optimal weight: 5.9990 chunk 202 optimal weight: 2.9990 chunk 735 optimal weight: 9.9990 chunk 794 optimal weight: 4.9990 chunk 654 optimal weight: 7.9990 chunk 728 optimal weight: 4.9990 chunk 250 optimal weight: 0.5980 chunk 589 optimal weight: 4.9990 overall best weight: 3.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 102 ASN B 196 GLN ** D 100 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 132 ASN D 338 GLN D 435 GLN D 478 HIS G 187 ASN ** G 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 495 GLN ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 HIS J 97 GLN K 243 ASN K 258 ASN H 181 GLN H 347 ASN e 162 GLN e 263 ASN c 77 ASN c 113 ASN c 124 ASN c 183 ASN b 102 ASN b 196 GLN d 388 GLN ** d 402 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 435 GLN i 81 GLN ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 161 ASN ** g 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 331 HIS g 334 GLN g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 97 GLN k 122 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7873 moved from start: 0.2134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.083 65652 Z= 0.434 Angle : 0.723 11.048 89246 Z= 0.375 Chirality : 0.053 0.282 9916 Planarity : 0.005 0.064 11360 Dihedral : 10.777 179.061 9348 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.49 % Favored : 93.50 % Rotamer: Outliers : 4.64 % Allowed : 15.83 % Favored : 79.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -1.16 (0.09), residues: 8154 helix: -0.01 (0.09), residues: 2994 sheet: -1.24 (0.14), residues: 1280 loop : -1.13 (0.10), residues: 3880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP d 527 HIS 0.011 0.002 HIS G 237 PHE 0.042 0.003 PHE d 129 TYR 0.052 0.003 TYR d 516 ARG 0.010 0.001 ARG H 21 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1858 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 1542 time to evaluate : 5.372 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 GLN cc_start: 0.7293 (mm-40) cc_final: 0.7033 (mm-40) REVERT: A 54 GLN cc_start: 0.7880 (OUTLIER) cc_final: 0.5825 (mp10) REVERT: A 80 GLU cc_start: 0.7742 (tp30) cc_final: 0.7538 (tp30) REVERT: A 88 LYS cc_start: 0.7828 (ttmt) cc_final: 0.7363 (ttpt) REVERT: A 140 VAL cc_start: 0.8509 (p) cc_final: 0.8275 (m) REVERT: A 147 GLU cc_start: 0.7105 (tp30) cc_final: 0.6551 (tp30) REVERT: A 160 MET cc_start: 0.8168 (mtm) cc_final: 0.7950 (mtm) REVERT: A 172 LYS cc_start: 0.7179 (tttt) cc_final: 0.6798 (ttmm) REVERT: A 209 ASP cc_start: 0.6827 (m-30) cc_final: 0.6522 (m-30) REVERT: A 250 GLU cc_start: 0.7194 (mt-10) cc_final: 0.6803 (mt-10) REVERT: A 283 MET cc_start: 0.8590 (OUTLIER) cc_final: 0.8224 (mtt) REVERT: A 327 GLU cc_start: 0.7366 (mp0) cc_final: 0.6793 (mp0) REVERT: A 396 LYS cc_start: 0.8091 (mttm) cc_final: 0.7621 (mttm) REVERT: A 515 GLU cc_start: 0.6498 (tm-30) cc_final: 0.6074 (tm-30) REVERT: A 562 ASP cc_start: 0.6722 (p0) cc_final: 0.6222 (p0) REVERT: A 585 GLU cc_start: 0.7019 (mp0) cc_final: 0.6318 (pm20) REVERT: F 86 MET cc_start: 0.7363 (mmt) cc_final: 0.7080 (mmt) REVERT: F 88 MET cc_start: 0.8314 (OUTLIER) cc_final: 0.7357 (ttp) REVERT: F 115 LYS cc_start: 0.8230 (tttt) cc_final: 0.7727 (tttm) REVERT: F 128 LYS cc_start: 0.8162 (mttp) cc_final: 0.7820 (mttm) REVERT: E 20 LYS cc_start: 0.7576 (mmmt) cc_final: 0.7274 (mttp) REVERT: E 95 LYS cc_start: 0.7758 (mppt) cc_final: 0.7483 (mmtt) REVERT: E 140 LYS cc_start: 0.7844 (mttp) cc_final: 0.7606 (mmtp) REVERT: E 155 LYS cc_start: 0.6894 (ptmm) cc_final: 0.6689 (tttp) REVERT: E 166 GLU cc_start: 0.6543 (tp30) cc_final: 0.6294 (tp30) REVERT: E 259 LYS cc_start: 0.7077 (ttpt) cc_final: 0.6712 (ttpp) REVERT: E 278 LYS cc_start: 0.7719 (mtpt) cc_final: 0.7038 (mptt) REVERT: E 284 LYS cc_start: 0.7310 (tttm) cc_final: 0.7076 (tptm) REVERT: E 286 MET cc_start: 0.7805 (mtt) cc_final: 0.7453 (mtt) REVERT: E 390 GLU cc_start: 0.6857 (tt0) cc_final: 0.6598 (tt0) REVERT: C 12 ASP cc_start: 0.7123 (m-30) cc_final: 0.6690 (m-30) REVERT: C 13 LYS cc_start: 0.7256 (tttp) cc_final: 0.6900 (tmmt) REVERT: C 31 GLN cc_start: 0.6916 (mm-40) cc_final: 0.6636 (mm110) REVERT: C 34 LEU cc_start: 0.7932 (mt) cc_final: 0.7697 (mp) REVERT: C 167 PHE cc_start: 0.7836 (m-80) cc_final: 0.7548 (m-80) REVERT: C 177 HIS cc_start: 0.7712 (t-90) cc_final: 0.7311 (t-90) REVERT: C 186 ARG cc_start: 0.7297 (ttp80) cc_final: 0.6958 (ttp80) REVERT: B 3 GLU cc_start: 0.6735 (mt-10) cc_final: 0.6494 (mt-10) REVERT: B 97 ASP cc_start: 0.6275 (t0) cc_final: 0.6015 (m-30) REVERT: B 100 ARG cc_start: 0.6604 (OUTLIER) cc_final: 0.6057 (ttm110) REVERT: B 129 ASP cc_start: 0.7296 (t0) cc_final: 0.6895 (t0) REVERT: B 136 GLN cc_start: 0.7691 (tp-100) cc_final: 0.7411 (tp-100) REVERT: B 150 LYS cc_start: 0.7541 (mmmt) cc_final: 0.7165 (mmmm) REVERT: B 178 GLU cc_start: 0.7687 (mp0) cc_final: 0.7382 (mp0) REVERT: B 192 ARG cc_start: 0.7391 (ttp-110) cc_final: 0.6770 (ttm110) REVERT: B 224 GLN cc_start: 0.7803 (tt0) cc_final: 0.7561 (tt0) REVERT: B 225 GLU cc_start: 0.6828 (tt0) cc_final: 0.6445 (tt0) REVERT: B 229 ASP cc_start: 0.6863 (m-30) cc_final: 0.6582 (m-30) REVERT: D 29 SER cc_start: 0.7918 (p) cc_final: 0.7666 (t) REVERT: D 32 LYS cc_start: 0.7994 (mmmm) cc_final: 0.7789 (mmmt) REVERT: D 83 ASP cc_start: 0.6935 (m-30) cc_final: 0.6346 (m-30) REVERT: D 87 ASP cc_start: 0.7268 (m-30) cc_final: 0.6728 (m-30) REVERT: D 94 LYS cc_start: 0.7900 (tppp) cc_final: 0.7290 (tppp) REVERT: D 98 ASP cc_start: 0.6671 (m-30) cc_final: 0.6368 (m-30) REVERT: D 169 ASP cc_start: 0.6871 (OUTLIER) cc_final: 0.6660 (p0) REVERT: D 205 ARG cc_start: 0.7483 (ptm160) cc_final: 0.7119 (ptt90) REVERT: D 238 GLU cc_start: 0.6805 (mt-10) cc_final: 0.6221 (mm-30) REVERT: D 262 ASN cc_start: 0.7701 (m110) cc_final: 0.7466 (m-40) REVERT: D 275 ASP cc_start: 0.7299 (p0) cc_final: 0.7036 (p0) REVERT: D 278 LYS cc_start: 0.8084 (OUTLIER) cc_final: 0.7496 (mttp) REVERT: D 334 GLN cc_start: 0.7420 (mp10) cc_final: 0.6816 (mp10) REVERT: D 367 LYS cc_start: 0.7797 (ttpt) cc_final: 0.7597 (ttpp) REVERT: D 373 ASN cc_start: 0.6697 (m110) cc_final: 0.6440 (m-40) REVERT: D 386 ILE cc_start: 0.7307 (mm) cc_final: 0.7037 (tp) REVERT: D 472 GLN cc_start: 0.6944 (mm110) cc_final: 0.6516 (mm110) REVERT: D 496 THR cc_start: 0.8048 (t) cc_final: 0.7777 (p) REVERT: I 46 TRP cc_start: 0.7805 (m100) cc_final: 0.7555 (m100) REVERT: I 75 ARG cc_start: 0.7348 (OUTLIER) cc_final: 0.6891 (mtp-110) REVERT: I 82 GLN cc_start: 0.8105 (mt0) cc_final: 0.7901 (mt0) REVERT: I 87 GLU cc_start: 0.7012 (tt0) cc_final: 0.6391 (tt0) REVERT: I 106 LYS cc_start: 0.8382 (OUTLIER) cc_final: 0.7578 (ptpp) REVERT: I 243 ILE cc_start: 0.8647 (tt) cc_final: 0.8336 (tt) REVERT: I 252 LYS cc_start: 0.6763 (tmtm) cc_final: 0.6355 (tptt) REVERT: L 100 LYS cc_start: 0.8505 (OUTLIER) cc_final: 0.8070 (mttm) REVERT: G 7 LYS cc_start: 0.7823 (tttm) cc_final: 0.7108 (ttpp) REVERT: G 8 ASN cc_start: 0.7527 (t0) cc_final: 0.6779 (p0) REVERT: G 31 LYS cc_start: 0.7271 (mtmm) cc_final: 0.6724 (mmtp) REVERT: G 152 ASN cc_start: 0.7478 (OUTLIER) cc_final: 0.7185 (t160) REVERT: G 165 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7413 (tt0) REVERT: G 260 TYR cc_start: 0.8207 (m-80) cc_final: 0.7977 (m-80) REVERT: G 266 PHE cc_start: 0.7593 (OUTLIER) cc_final: 0.6675 (m-80) REVERT: G 310 ASP cc_start: 0.8071 (p0) cc_final: 0.7789 (p0) REVERT: G 348 GLU cc_start: 0.7170 (OUTLIER) cc_final: 0.6404 (mt-10) REVERT: G 414 LYS cc_start: 0.7067 (mtmm) cc_final: 0.6657 (mtmm) REVERT: G 438 GLU cc_start: 0.7185 (mt-10) cc_final: 0.6790 (mt-10) REVERT: G 458 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8135 (pp) REVERT: J 112 GLU cc_start: 0.6470 (mm-30) cc_final: 0.6124 (mm-30) REVERT: K 96 LYS cc_start: 0.8211 (mtpt) cc_final: 0.7924 (mtmt) REVERT: K 121 ASP cc_start: 0.7443 (t0) cc_final: 0.7204 (t0) REVERT: K 127 ARG cc_start: 0.9077 (OUTLIER) cc_final: 0.7665 (mmt180) REVERT: K 137 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.6897 (mmp-170) REVERT: K 273 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7516 (pp20) REVERT: K 349 LYS cc_start: 0.7868 (ptpt) cc_final: 0.7644 (ptmm) REVERT: H 46 LYS cc_start: 0.7500 (mtmt) cc_final: 0.7096 (mtmp) REVERT: H 148 ASP cc_start: 0.6778 (OUTLIER) cc_final: 0.6416 (m-30) REVERT: H 202 TYR cc_start: 0.7406 (m-80) cc_final: 0.6969 (m-80) REVERT: H 237 LYS cc_start: 0.7349 (ttpp) cc_final: 0.6979 (tmtt) REVERT: H 260 MET cc_start: 0.8554 (OUTLIER) cc_final: 0.6508 (mpm) REVERT: H 308 TRP cc_start: 0.8445 (OUTLIER) cc_final: 0.7724 (p90) REVERT: H 321 GLN cc_start: 0.7403 (mm110) cc_final: 0.6832 (pp30) REVERT: H 336 MET cc_start: 0.7515 (mtp) cc_final: 0.7231 (mtm) REVERT: H 341 GLU cc_start: 0.7667 (tt0) cc_final: 0.6864 (mt-10) REVERT: H 362 LYS cc_start: 0.7691 (mttt) cc_final: 0.7410 (mmtt) REVERT: a 46 GLN cc_start: 0.7448 (mm-40) cc_final: 0.7113 (mm110) REVERT: a 54 GLN cc_start: 0.7928 (OUTLIER) cc_final: 0.6230 (mp10) REVERT: a 88 LYS cc_start: 0.7862 (ttmt) cc_final: 0.7397 (ttmt) REVERT: a 112 HIS cc_start: 0.6986 (m90) cc_final: 0.6659 (m90) REVERT: a 135 LYS cc_start: 0.8209 (mttp) cc_final: 0.7927 (mttp) REVERT: a 160 MET cc_start: 0.8122 (mtm) cc_final: 0.7888 (mtm) REVERT: a 172 LYS cc_start: 0.7330 (tttt) cc_final: 0.6786 (tppt) REVERT: a 217 GLU cc_start: 0.6636 (tp30) cc_final: 0.6392 (mm-30) REVERT: a 226 LYS cc_start: 0.7938 (ttpp) cc_final: 0.7062 (ttpp) REVERT: a 250 GLU cc_start: 0.7035 (mt-10) cc_final: 0.6687 (mt-10) REVERT: a 283 MET cc_start: 0.8578 (OUTLIER) cc_final: 0.8255 (mtt) REVERT: a 327 GLU cc_start: 0.7440 (mp0) cc_final: 0.6891 (mp0) REVERT: a 392 LYS cc_start: 0.8156 (mmpt) cc_final: 0.7809 (mmtm) REVERT: a 515 GLU cc_start: 0.6426 (tm-30) cc_final: 0.5862 (tm-30) REVERT: a 522 LYS cc_start: 0.7918 (mttm) cc_final: 0.7665 (mtmt) REVERT: a 562 ASP cc_start: 0.6834 (p0) cc_final: 0.6321 (p0) REVERT: a 594 MET cc_start: 0.6589 (ttp) cc_final: 0.6308 (tmm) REVERT: f 12 ILE cc_start: 0.8514 (mt) cc_final: 0.8263 (mm) REVERT: f 58 GLU cc_start: 0.6768 (mm-30) cc_final: 0.6329 (mm-30) REVERT: f 88 MET cc_start: 0.8392 (OUTLIER) cc_final: 0.8069 (ttp) REVERT: f 100 ASP cc_start: 0.7418 (p0) cc_final: 0.7123 (p0) REVERT: f 115 LYS cc_start: 0.8109 (tttt) cc_final: 0.7671 (tttm) REVERT: f 128 LYS cc_start: 0.7993 (mttp) cc_final: 0.7639 (mttm) REVERT: e 7 MET cc_start: 0.7983 (OUTLIER) cc_final: 0.7245 (mtt) REVERT: e 18 GLN cc_start: 0.8036 (OUTLIER) cc_final: 0.6428 (tm-30) REVERT: e 19 LYS cc_start: 0.7318 (mmmt) cc_final: 0.7034 (ptmt) REVERT: e 20 LYS cc_start: 0.7329 (mmmt) cc_final: 0.7013 (mmtp) REVERT: e 92 LYS cc_start: 0.7266 (mttm) cc_final: 0.6969 (mttp) REVERT: e 95 LYS cc_start: 0.7710 (mppt) cc_final: 0.7293 (mmtp) REVERT: e 140 LYS cc_start: 0.7869 (mttp) cc_final: 0.7548 (mmtp) REVERT: e 256 LYS cc_start: 0.7662 (mtpt) cc_final: 0.7188 (mtpt) REVERT: e 259 LYS cc_start: 0.6946 (ttpt) cc_final: 0.6624 (ttpp) REVERT: e 278 LYS cc_start: 0.7517 (mtpt) cc_final: 0.6950 (mptt) REVERT: e 282 ARG cc_start: 0.7753 (ttm170) cc_final: 0.7041 (ttm170) REVERT: e 284 LYS cc_start: 0.7560 (ttpp) cc_final: 0.7329 (tptm) REVERT: e 286 MET cc_start: 0.7825 (mtt) cc_final: 0.7290 (mtt) REVERT: e 305 ILE cc_start: 0.8706 (OUTLIER) cc_final: 0.8463 (mp) REVERT: e 395 ARG cc_start: 0.7836 (mtt-85) cc_final: 0.7616 (mtt90) REVERT: c 12 ASP cc_start: 0.7090 (m-30) cc_final: 0.6696 (m-30) REVERT: c 13 LYS cc_start: 0.7031 (tttp) cc_final: 0.6692 (tmmt) REVERT: c 14 LYS cc_start: 0.7246 (tttp) cc_final: 0.6830 (tttt) REVERT: c 31 GLN cc_start: 0.7144 (mm-40) cc_final: 0.6876 (mm110) REVERT: c 117 LYS cc_start: 0.7898 (mtmt) cc_final: 0.7649 (mttp) REVERT: c 143 ASP cc_start: 0.6423 (p0) cc_final: 0.6126 (p0) REVERT: c 157 ASP cc_start: 0.7589 (m-30) cc_final: 0.7342 (m-30) REVERT: c 166 GLU cc_start: 0.6652 (pm20) cc_final: 0.6426 (pm20) REVERT: c 186 ARG cc_start: 0.7356 (ttp80) cc_final: 0.7036 (ttp80) REVERT: b 28 GLU cc_start: 0.7035 (pp20) cc_final: 0.6536 (pt0) REVERT: b 69 GLU cc_start: 0.6358 (mt-10) cc_final: 0.5932 (mm-30) REVERT: b 136 GLN cc_start: 0.7818 (tp-100) cc_final: 0.7580 (tp-100) REVERT: b 150 LYS cc_start: 0.7574 (mmmt) cc_final: 0.7197 (mmmm) REVERT: b 192 ARG cc_start: 0.7466 (ttp-110) cc_final: 0.7094 (ttm110) REVERT: b 225 GLU cc_start: 0.6895 (tt0) cc_final: 0.6575 (tt0) REVERT: b 229 ASP cc_start: 0.6936 (m-30) cc_final: 0.6681 (m-30) REVERT: d 29 SER cc_start: 0.8075 (p) cc_final: 0.7707 (t) REVERT: d 66 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.8000 (mm) REVERT: d 169 ASP cc_start: 0.6980 (OUTLIER) cc_final: 0.6610 (p0) REVERT: d 275 ASP cc_start: 0.7189 (p0) cc_final: 0.6876 (p0) REVERT: d 278 LYS cc_start: 0.8131 (OUTLIER) cc_final: 0.7517 (mttm) REVERT: d 288 LYS cc_start: 0.7076 (ptmm) cc_final: 0.6875 (ptpt) REVERT: d 355 LYS cc_start: 0.8144 (mmtm) cc_final: 0.7914 (mmtp) REVERT: d 367 LYS cc_start: 0.7899 (ttpt) cc_final: 0.7622 (ttpp) REVERT: d 386 ILE cc_start: 0.7271 (mm) cc_final: 0.6870 (tp) REVERT: d 555 PHE cc_start: 0.7515 (m-80) cc_final: 0.7238 (m-80) REVERT: i 16 LEU cc_start: 0.7776 (OUTLIER) cc_final: 0.7498 (mp) REVERT: i 75 ARG cc_start: 0.7315 (OUTLIER) cc_final: 0.6717 (mtm180) REVERT: i 82 GLN cc_start: 0.8192 (mt0) cc_final: 0.7988 (mt0) REVERT: i 87 GLU cc_start: 0.6978 (tt0) cc_final: 0.6347 (tt0) REVERT: i 106 LYS cc_start: 0.8042 (pmtt) cc_final: 0.7561 (pmtt) REVERT: i 243 ILE cc_start: 0.8450 (tt) cc_final: 0.8231 (tt) REVERT: i 252 LYS cc_start: 0.6840 (tttp) cc_final: 0.6508 (tptt) REVERT: g 7 LYS cc_start: 0.7749 (tttm) cc_final: 0.7328 (ttpp) REVERT: g 8 ASN cc_start: 0.7398 (t0) cc_final: 0.7021 (p0) REVERT: g 22 LYS cc_start: 0.7901 (mmtp) cc_final: 0.7364 (mptt) REVERT: g 31 LYS cc_start: 0.7402 (mtmm) cc_final: 0.6712 (mmmt) REVERT: g 113 MET cc_start: 0.7298 (mmt) cc_final: 0.6886 (mmt) REVERT: g 152 ASN cc_start: 0.7681 (OUTLIER) cc_final: 0.7253 (t160) REVERT: g 223 GLU cc_start: 0.6354 (mt-10) cc_final: 0.5767 (mm-30) REVERT: g 248 LYS cc_start: 0.6899 (mttt) cc_final: 0.6330 (mmtt) REVERT: g 252 ASP cc_start: 0.6889 (m-30) cc_final: 0.6629 (m-30) REVERT: g 260 TYR cc_start: 0.7982 (m-80) cc_final: 0.7109 (m-80) REVERT: g 266 PHE cc_start: 0.7558 (OUTLIER) cc_final: 0.6098 (m-80) REVERT: g 310 ASP cc_start: 0.8193 (p0) cc_final: 0.7905 (p0) REVERT: g 346 GLU cc_start: 0.7716 (pt0) cc_final: 0.7458 (pt0) REVERT: g 348 GLU cc_start: 0.7273 (OUTLIER) cc_final: 0.6569 (mt-10) REVERT: g 410 GLU cc_start: 0.6551 (pm20) cc_final: 0.5806 (pm20) REVERT: g 495 GLN cc_start: 0.7771 (tp-100) cc_final: 0.7410 (mm-40) REVERT: g 512 GLU cc_start: 0.7075 (mm-30) cc_final: 0.6766 (mp0) REVERT: g 564 ARG cc_start: 0.7221 (ttm170) cc_final: 0.6622 (ttp-170) REVERT: j 9 MET cc_start: 0.8243 (OUTLIER) cc_final: 0.7602 (ttm) REVERT: k 77 LYS cc_start: 0.8459 (mppt) cc_final: 0.8245 (mppt) REVERT: k 96 LYS cc_start: 0.8321 (OUTLIER) cc_final: 0.8096 (mtmt) REVERT: k 349 LYS cc_start: 0.7864 (ptpt) cc_final: 0.7636 (ptmm) REVERT: k 358 LYS cc_start: 0.7934 (mmmm) cc_final: 0.7452 (mppt) REVERT: h 33 GLU cc_start: 0.7166 (OUTLIER) cc_final: 0.6672 (pm20) REVERT: h 46 LYS cc_start: 0.7373 (mtmp) cc_final: 0.7021 (mtpm) REVERT: h 59 MET cc_start: 0.7233 (mtt) cc_final: 0.6112 (tpt) REVERT: h 90 MET cc_start: 0.8227 (ttm) cc_final: 0.7821 (ttm) REVERT: h 148 ASP cc_start: 0.6793 (OUTLIER) cc_final: 0.6503 (m-30) REVERT: h 198 ASN cc_start: 0.7889 (t0) cc_final: 0.7648 (t0) REVERT: h 237 LYS cc_start: 0.7605 (tmmt) cc_final: 0.6964 (tmtt) REVERT: h 260 MET cc_start: 0.8595 (OUTLIER) cc_final: 0.7116 (mpm) REVERT: h 321 GLN cc_start: 0.7414 (mm110) cc_final: 0.6716 (pp30) REVERT: h 336 MET cc_start: 0.7377 (mtp) cc_final: 0.7030 (mtp) REVERT: h 362 LYS cc_start: 0.7708 (mttt) cc_final: 0.7458 (mmtt) outliers start: 316 outliers final: 156 residues processed: 1702 average time/residue: 1.3459 time to fit residues: 2997.7171 Evaluate side-chains 1644 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1449 time to evaluate : 5.262 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 204 THR Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 19 LYS Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 253 ILE Chi-restraints excluded: chain E residue 281 ASP Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain B residue 100 ARG Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain D residue 64 ASP Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 169 ASP Chi-restraints excluded: chain D residue 259 THR Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 278 LYS Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 476 ASP Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 84 THR Chi-restraints excluded: chain I residue 93 ASP Chi-restraints excluded: chain I residue 106 LYS Chi-restraints excluded: chain I residue 117 LEU Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 138 THR Chi-restraints excluded: chain G residue 152 ASN Chi-restraints excluded: chain G residue 161 ASN Chi-restraints excluded: chain G residue 165 GLU Chi-restraints excluded: chain G residue 178 THR Chi-restraints excluded: chain G residue 191 THR Chi-restraints excluded: chain G residue 266 PHE Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 348 GLU Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 458 LEU Chi-restraints excluded: chain J residue 32 ASP Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 127 ARG Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 241 ASN Chi-restraints excluded: chain K residue 262 GLU Chi-restraints excluded: chain K residue 266 VAL Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 36 ASN Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 308 TRP Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 346 ILE Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 361 GLN Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 464 GLU Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 18 GLN Chi-restraints excluded: chain e residue 117 ILE Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 288 SER Chi-restraints excluded: chain e residue 305 ILE Chi-restraints excluded: chain e residue 340 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain b residue 75 ILE Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 282 ASP Chi-restraints excluded: chain d residue 46 GLU Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 169 ASP Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 305 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 544 LYS Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 16 LEU Chi-restraints excluded: chain i residue 22 THR Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 248 GLU Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 52 SER Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 152 ASN Chi-restraints excluded: chain g residue 161 ASN Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 234 VAL Chi-restraints excluded: chain g residue 266 PHE Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 322 MET Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 418 ASP Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 444 ILE Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 9 MET Chi-restraints excluded: chain j residue 32 ASP Chi-restraints excluded: chain j residue 39 MET Chi-restraints excluded: chain j residue 80 CYS Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain j residue 110 THR Chi-restraints excluded: chain j residue 111 VAL Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 201 VAL Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 11 THR Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 96 LYS Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 241 ASN Chi-restraints excluded: chain k residue 266 VAL Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 275 THR Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 33 GLU Chi-restraints excluded: chain h residue 126 SER Chi-restraints excluded: chain h residue 143 VAL Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 242 LEU Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 726 optimal weight: 3.9990 chunk 552 optimal weight: 0.9980 chunk 381 optimal weight: 0.9980 chunk 81 optimal weight: 0.8980 chunk 350 optimal weight: 1.9990 chunk 493 optimal weight: 0.8980 chunk 737 optimal weight: 0.0980 chunk 781 optimal weight: 0.7980 chunk 385 optimal weight: 0.9980 chunk 699 optimal weight: 8.9990 chunk 210 optimal weight: 2.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 HIS E 263 ASN C 77 ASN C 183 ASN B 102 ASN D 100 HIS D 251 ASN D 334 GLN ** G 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 276 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 304 ASN ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 HIS K 129 ASN K 243 ASN K 258 ASN H 325 HIS a 329 GLN ** f 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 77 ASN c 183 ASN b 102 ASN i 81 GLN i 184 HIS ** g 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 232 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** g 334 GLN g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 122 GLN k 258 ASN h 133 ASN ** h 327 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7807 moved from start: 0.2333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 65652 Z= 0.179 Angle : 0.567 13.714 89246 Z= 0.294 Chirality : 0.045 0.285 9916 Planarity : 0.004 0.057 11360 Dihedral : 10.402 177.704 9333 Min Nonbonded Distance : 1.792 Molprobity Statistics. All-atom Clashscore : 10.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.95 % Favored : 95.05 % Rotamer: Outliers : 4.01 % Allowed : 18.28 % Favored : 77.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.77 (0.09), residues: 8154 helix: 0.42 (0.10), residues: 2956 sheet: -1.12 (0.14), residues: 1298 loop : -0.95 (0.10), residues: 3900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP d 527 HIS 0.005 0.001 HIS G 391 PHE 0.028 0.001 PHE D 422 TYR 0.027 0.001 TYR c 45 ARG 0.008 0.000 ARG H 60 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1781 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1508 time to evaluate : 5.335 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 GLN cc_start: 0.7155 (mm-40) cc_final: 0.6915 (mm-40) REVERT: A 54 GLN cc_start: 0.7902 (OUTLIER) cc_final: 0.5902 (mp10) REVERT: A 88 LYS cc_start: 0.7742 (ttmt) cc_final: 0.7387 (ttpt) REVERT: A 140 VAL cc_start: 0.8426 (p) cc_final: 0.8213 (m) REVERT: A 147 GLU cc_start: 0.7086 (tp30) cc_final: 0.6495 (tp30) REVERT: A 160 MET cc_start: 0.8178 (mtm) cc_final: 0.7949 (mtm) REVERT: A 172 LYS cc_start: 0.7102 (tttt) cc_final: 0.6591 (tppt) REVERT: A 209 ASP cc_start: 0.6797 (m-30) cc_final: 0.6471 (m-30) REVERT: A 223 GLU cc_start: 0.6964 (mm-30) cc_final: 0.6606 (mp0) REVERT: A 250 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6707 (mt-10) REVERT: A 283 MET cc_start: 0.8499 (OUTLIER) cc_final: 0.8103 (mtt) REVERT: A 327 GLU cc_start: 0.7365 (mp0) cc_final: 0.6855 (mp0) REVERT: A 336 LYS cc_start: 0.7706 (ttmm) cc_final: 0.7380 (ttmm) REVERT: A 515 GLU cc_start: 0.6376 (tm-30) cc_final: 0.5952 (tm-30) REVERT: A 562 ASP cc_start: 0.6708 (p0) cc_final: 0.6168 (p0) REVERT: A 585 GLU cc_start: 0.7030 (mp0) cc_final: 0.6384 (pm20) REVERT: F 86 MET cc_start: 0.7272 (mmt) cc_final: 0.7069 (mmt) REVERT: F 88 MET cc_start: 0.8191 (OUTLIER) cc_final: 0.7298 (ttp) REVERT: F 115 LYS cc_start: 0.8194 (tttt) cc_final: 0.7740 (tttm) REVERT: F 128 LYS cc_start: 0.8078 (mttp) cc_final: 0.7838 (mttm) REVERT: E 20 LYS cc_start: 0.7527 (mmmt) cc_final: 0.7245 (mmtp) REVERT: E 95 LYS cc_start: 0.7745 (mppt) cc_final: 0.7439 (mmtt) REVERT: E 120 ASP cc_start: 0.7018 (m-30) cc_final: 0.6750 (t0) REVERT: E 140 LYS cc_start: 0.7849 (mttp) cc_final: 0.7580 (mmtp) REVERT: E 259 LYS cc_start: 0.7021 (ttpt) cc_final: 0.6684 (ttpp) REVERT: E 278 LYS cc_start: 0.7651 (mtpt) cc_final: 0.7014 (mptt) REVERT: E 280 LYS cc_start: 0.7008 (mtpm) cc_final: 0.6493 (mtmm) REVERT: E 284 LYS cc_start: 0.7287 (tttm) cc_final: 0.7069 (tptm) REVERT: E 286 MET cc_start: 0.7628 (mtt) cc_final: 0.7330 (mtt) REVERT: E 289 GLU cc_start: 0.7424 (tp30) cc_final: 0.7055 (mm-30) REVERT: E 370 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.6884 (tp30) REVERT: C 12 ASP cc_start: 0.7086 (m-30) cc_final: 0.6675 (m-30) REVERT: C 13 LYS cc_start: 0.7288 (tttp) cc_final: 0.6928 (tmmt) REVERT: C 31 GLN cc_start: 0.6914 (mm-40) cc_final: 0.6519 (mm-40) REVERT: C 143 ASP cc_start: 0.6422 (p0) cc_final: 0.6154 (p0) REVERT: C 167 PHE cc_start: 0.7714 (m-80) cc_final: 0.7416 (m-80) REVERT: C 186 ARG cc_start: 0.7333 (ttp80) cc_final: 0.6977 (ttp80) REVERT: B 3 GLU cc_start: 0.6719 (mt-10) cc_final: 0.6478 (mt-10) REVERT: B 69 GLU cc_start: 0.6280 (mt-10) cc_final: 0.6060 (mt-10) REVERT: B 97 ASP cc_start: 0.6265 (t0) cc_final: 0.6021 (m-30) REVERT: B 100 ARG cc_start: 0.6566 (OUTLIER) cc_final: 0.6137 (ttm110) REVERT: B 129 ASP cc_start: 0.7360 (t0) cc_final: 0.6984 (t0) REVERT: B 136 GLN cc_start: 0.7669 (tp-100) cc_final: 0.7455 (tp-100) REVERT: B 150 LYS cc_start: 0.7520 (mmmt) cc_final: 0.7062 (mmmm) REVERT: B 178 GLU cc_start: 0.7636 (mp0) cc_final: 0.7340 (mp0) REVERT: B 224 GLN cc_start: 0.7767 (tt0) cc_final: 0.7491 (tt0) REVERT: B 225 GLU cc_start: 0.6816 (tt0) cc_final: 0.6553 (tt0) REVERT: B 229 ASP cc_start: 0.6892 (m-30) cc_final: 0.6606 (m-30) REVERT: B 248 GLU cc_start: 0.6777 (OUTLIER) cc_final: 0.6015 (mt-10) REVERT: D 87 ASP cc_start: 0.7250 (m-30) cc_final: 0.6667 (m-30) REVERT: D 94 LYS cc_start: 0.7904 (tppp) cc_final: 0.7512 (tppp) REVERT: D 169 ASP cc_start: 0.6647 (OUTLIER) cc_final: 0.6284 (p0) REVERT: D 238 GLU cc_start: 0.6809 (mt-10) cc_final: 0.6320 (mm-30) REVERT: D 261 GLU cc_start: 0.7150 (OUTLIER) cc_final: 0.6631 (pp20) REVERT: D 262 ASN cc_start: 0.7553 (m110) cc_final: 0.7060 (m-40) REVERT: D 275 ASP cc_start: 0.7305 (p0) cc_final: 0.7050 (p0) REVERT: D 278 LYS cc_start: 0.7959 (OUTLIER) cc_final: 0.7636 (mttp) REVERT: D 334 GLN cc_start: 0.7313 (mp-120) cc_final: 0.6774 (mp10) REVERT: D 373 ASN cc_start: 0.6658 (m110) cc_final: 0.6392 (m-40) REVERT: D 386 ILE cc_start: 0.7245 (mm) cc_final: 0.7009 (tp) REVERT: D 472 GLN cc_start: 0.6895 (mm110) cc_final: 0.6553 (mm-40) REVERT: D 476 ASP cc_start: 0.7488 (OUTLIER) cc_final: 0.7223 (m-30) REVERT: D 482 GLU cc_start: 0.6893 (OUTLIER) cc_final: 0.6630 (mt-10) REVERT: I 41 GLU cc_start: 0.6932 (tm-30) cc_final: 0.6628 (tm-30) REVERT: I 75 ARG cc_start: 0.7188 (OUTLIER) cc_final: 0.6869 (mtm180) REVERT: I 82 GLN cc_start: 0.7976 (mt0) cc_final: 0.7769 (mt0) REVERT: I 243 ILE cc_start: 0.8551 (tt) cc_final: 0.8217 (tt) REVERT: I 252 LYS cc_start: 0.6778 (tmtm) cc_final: 0.6371 (tptt) REVERT: L 100 LYS cc_start: 0.8446 (OUTLIER) cc_final: 0.8081 (mptp) REVERT: G 7 LYS cc_start: 0.7712 (tttm) cc_final: 0.6958 (ttpp) REVERT: G 8 ASN cc_start: 0.7374 (t0) cc_final: 0.6566 (p0) REVERT: G 31 LYS cc_start: 0.7118 (mtmm) cc_final: 0.6584 (mmtt) REVERT: G 95 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7566 (mt-10) REVERT: G 176 ASN cc_start: 0.8160 (t0) cc_final: 0.7869 (t0) REVERT: G 260 TYR cc_start: 0.8129 (m-80) cc_final: 0.7791 (m-80) REVERT: G 310 ASP cc_start: 0.7928 (p0) cc_final: 0.7601 (p0) REVERT: G 348 GLU cc_start: 0.7001 (OUTLIER) cc_final: 0.6398 (mt-10) REVERT: G 512 GLU cc_start: 0.7362 (mm-30) cc_final: 0.6771 (mp0) REVERT: J 83 ARG cc_start: 0.8290 (mpp-170) cc_final: 0.8089 (mtt180) REVERT: J 112 GLU cc_start: 0.6409 (mm-30) cc_final: 0.6105 (mm-30) REVERT: M 200 LYS cc_start: 0.8329 (mttt) cc_final: 0.8098 (mtpm) REVERT: K 96 LYS cc_start: 0.8190 (mtpt) cc_final: 0.7954 (mtmt) REVERT: K 126 VAL cc_start: 0.9178 (OUTLIER) cc_final: 0.8906 (m) REVERT: K 137 ARG cc_start: 0.8415 (OUTLIER) cc_final: 0.6978 (mmp-170) REVERT: K 273 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7463 (pp20) REVERT: K 349 LYS cc_start: 0.7726 (ptpt) cc_final: 0.7496 (ptmm) REVERT: H 33 GLU cc_start: 0.7121 (OUTLIER) cc_final: 0.6648 (pm20) REVERT: H 86 LYS cc_start: 0.7675 (ttpt) cc_final: 0.7288 (ttmt) REVERT: H 198 ASN cc_start: 0.7620 (t0) cc_final: 0.7344 (t0) REVERT: H 260 MET cc_start: 0.8530 (OUTLIER) cc_final: 0.6456 (mpm) REVERT: H 332 SER cc_start: 0.8612 (t) cc_final: 0.8027 (p) REVERT: H 336 MET cc_start: 0.7482 (mtp) cc_final: 0.7129 (mtp) REVERT: H 341 GLU cc_start: 0.7633 (tt0) cc_final: 0.6974 (mt-10) REVERT: H 356 PHE cc_start: 0.8590 (OUTLIER) cc_final: 0.7945 (m-80) REVERT: H 362 LYS cc_start: 0.7662 (mttt) cc_final: 0.7357 (mmtt) REVERT: H 363 GLN cc_start: 0.6983 (mm110) cc_final: 0.6771 (mm-40) REVERT: H 366 LYS cc_start: 0.7191 (mttp) cc_final: 0.6915 (mttt) REVERT: a 27 ASP cc_start: 0.6818 (OUTLIER) cc_final: 0.6588 (m-30) REVERT: a 46 GLN cc_start: 0.7347 (mm-40) cc_final: 0.6998 (mm110) REVERT: a 54 GLN cc_start: 0.7897 (OUTLIER) cc_final: 0.6206 (mp10) REVERT: a 59 ASP cc_start: 0.6918 (t0) cc_final: 0.6626 (t70) REVERT: a 88 LYS cc_start: 0.7736 (ttmt) cc_final: 0.7273 (ttmt) REVERT: a 135 LYS cc_start: 0.8190 (mttp) cc_final: 0.7894 (mttp) REVERT: a 160 MET cc_start: 0.8143 (mtm) cc_final: 0.7924 (mtm) REVERT: a 172 LYS cc_start: 0.7286 (tttt) cc_final: 0.6742 (tppt) REVERT: a 217 GLU cc_start: 0.6595 (tp30) cc_final: 0.6381 (mm-30) REVERT: a 226 LYS cc_start: 0.7884 (ttpp) cc_final: 0.7040 (ttpp) REVERT: a 250 GLU cc_start: 0.7028 (mt-10) cc_final: 0.6607 (mt-10) REVERT: a 283 MET cc_start: 0.8510 (OUTLIER) cc_final: 0.8188 (mtt) REVERT: a 327 GLU cc_start: 0.7440 (mp0) cc_final: 0.6821 (mp0) REVERT: a 329 GLN cc_start: 0.7919 (mm-40) cc_final: 0.7686 (mm110) REVERT: a 515 GLU cc_start: 0.6321 (tm-30) cc_final: 0.5839 (tm-30) REVERT: a 522 LYS cc_start: 0.7870 (mttm) cc_final: 0.7636 (mtmt) REVERT: a 562 ASP cc_start: 0.6822 (p0) cc_final: 0.6372 (p0) REVERT: a 594 MET cc_start: 0.6518 (ttp) cc_final: 0.6196 (tmm) REVERT: f 12 ILE cc_start: 0.8525 (mt) cc_final: 0.8280 (mm) REVERT: f 58 GLU cc_start: 0.6751 (mm-30) cc_final: 0.6277 (mm-30) REVERT: f 88 MET cc_start: 0.8346 (OUTLIER) cc_final: 0.7872 (ttp) REVERT: f 94 ARG cc_start: 0.7743 (ttt90) cc_final: 0.7425 (tmm-80) REVERT: f 115 LYS cc_start: 0.8079 (tttt) cc_final: 0.7650 (tttm) REVERT: f 128 LYS cc_start: 0.7983 (mttp) cc_final: 0.7598 (mttm) REVERT: e 7 MET cc_start: 0.7842 (OUTLIER) cc_final: 0.6440 (mtm) REVERT: e 19 LYS cc_start: 0.7305 (mmmt) cc_final: 0.7031 (mmpt) REVERT: e 20 LYS cc_start: 0.7247 (mmmt) cc_final: 0.6982 (mmtp) REVERT: e 92 LYS cc_start: 0.7063 (mttm) cc_final: 0.6821 (mttp) REVERT: e 95 LYS cc_start: 0.7640 (mppt) cc_final: 0.7271 (mmtp) REVERT: e 140 LYS cc_start: 0.7850 (mttp) cc_final: 0.7512 (mmtp) REVERT: e 256 LYS cc_start: 0.7783 (mtpt) cc_final: 0.7294 (mtpt) REVERT: e 259 LYS cc_start: 0.6864 (ttpt) cc_final: 0.6587 (ttpp) REVERT: e 278 LYS cc_start: 0.7478 (mtpt) cc_final: 0.6949 (mptt) REVERT: e 280 LYS cc_start: 0.7159 (mtpm) cc_final: 0.6623 (mtmm) REVERT: e 282 ARG cc_start: 0.7538 (ttm170) cc_final: 0.6923 (ttm170) REVERT: c 12 ASP cc_start: 0.7087 (m-30) cc_final: 0.6650 (m-30) REVERT: c 13 LYS cc_start: 0.7072 (tttp) cc_final: 0.6724 (tmmt) REVERT: c 14 LYS cc_start: 0.7224 (tttp) cc_final: 0.6805 (tttt) REVERT: c 31 GLN cc_start: 0.7103 (mm-40) cc_final: 0.6651 (mm110) REVERT: c 117 LYS cc_start: 0.7909 (mtmt) cc_final: 0.7698 (mttp) REVERT: c 143 ASP cc_start: 0.6431 (p0) cc_final: 0.6140 (p0) REVERT: c 157 ASP cc_start: 0.7586 (m-30) cc_final: 0.7329 (m-30) REVERT: c 166 GLU cc_start: 0.6715 (pm20) cc_final: 0.6400 (pm20) REVERT: c 167 PHE cc_start: 0.7796 (m-80) cc_final: 0.7533 (m-80) REVERT: c 186 ARG cc_start: 0.7357 (ttp80) cc_final: 0.7026 (ttp80) REVERT: b 28 GLU cc_start: 0.6908 (OUTLIER) cc_final: 0.6496 (pt0) REVERT: b 69 GLU cc_start: 0.6354 (mt-10) cc_final: 0.5938 (mm-30) REVERT: b 96 ASN cc_start: 0.7264 (t0) cc_final: 0.6648 (t0) REVERT: b 136 GLN cc_start: 0.7820 (tp-100) cc_final: 0.7591 (tp-100) REVERT: b 150 LYS cc_start: 0.7495 (mmmt) cc_final: 0.7204 (mmmm) REVERT: b 225 GLU cc_start: 0.6913 (tt0) cc_final: 0.6581 (tt0) REVERT: b 229 ASP cc_start: 0.6954 (m-30) cc_final: 0.6708 (m-30) REVERT: b 248 GLU cc_start: 0.6812 (OUTLIER) cc_final: 0.6175 (mt-10) REVERT: d 66 LEU cc_start: 0.8183 (OUTLIER) cc_final: 0.7914 (mm) REVERT: d 87 ASP cc_start: 0.7425 (m-30) cc_final: 0.6865 (m-30) REVERT: d 169 ASP cc_start: 0.6784 (OUTLIER) cc_final: 0.6367 (p0) REVERT: d 267 GLU cc_start: 0.7176 (OUTLIER) cc_final: 0.6831 (mm-30) REVERT: d 275 ASP cc_start: 0.7197 (p0) cc_final: 0.6863 (p0) REVERT: d 278 LYS cc_start: 0.7985 (OUTLIER) cc_final: 0.7398 (mttm) REVERT: d 341 CYS cc_start: 0.6860 (m) cc_final: 0.6634 (t) REVERT: d 355 LYS cc_start: 0.8125 (mmtm) cc_final: 0.7843 (mmtp) REVERT: d 360 GLU cc_start: 0.7078 (mm-30) cc_final: 0.6818 (mp0) REVERT: d 367 LYS cc_start: 0.7879 (ttpt) cc_final: 0.7635 (ttpp) REVERT: d 386 ILE cc_start: 0.7223 (mm) cc_final: 0.6847 (tp) REVERT: d 387 ASN cc_start: 0.7279 (m110) cc_final: 0.6787 (m110) REVERT: d 476 ASP cc_start: 0.7363 (OUTLIER) cc_final: 0.7039 (m-30) REVERT: d 478 HIS cc_start: 0.7888 (m90) cc_final: 0.7613 (m-70) REVERT: d 521 ARG cc_start: 0.7618 (mmm160) cc_final: 0.7386 (mmp80) REVERT: d 555 PHE cc_start: 0.7474 (m-80) cc_final: 0.7213 (m-80) REVERT: i 75 ARG cc_start: 0.7187 (OUTLIER) cc_final: 0.6635 (mtm180) REVERT: i 87 GLU cc_start: 0.6969 (tt0) cc_final: 0.6405 (tt0) REVERT: i 106 LYS cc_start: 0.7979 (pmtt) cc_final: 0.7686 (pmtt) REVERT: i 243 ILE cc_start: 0.8438 (tt) cc_final: 0.8218 (tt) REVERT: i 252 LYS cc_start: 0.6779 (tttp) cc_final: 0.6446 (tptt) REVERT: g 7 LYS cc_start: 0.7715 (tttm) cc_final: 0.7073 (ttpp) REVERT: g 8 ASN cc_start: 0.7337 (t0) cc_final: 0.6901 (p0) REVERT: g 31 LYS cc_start: 0.7321 (mtmm) cc_final: 0.6720 (mmmt) REVERT: g 113 MET cc_start: 0.7213 (mmt) cc_final: 0.6842 (mmt) REVERT: g 152 ASN cc_start: 0.7362 (OUTLIER) cc_final: 0.7146 (t160) REVERT: g 252 ASP cc_start: 0.6825 (m-30) cc_final: 0.6571 (m-30) REVERT: g 260 TYR cc_start: 0.7949 (m-80) cc_final: 0.7747 (m-80) REVERT: g 270 GLN cc_start: 0.8359 (pt0) cc_final: 0.8152 (pt0) REVERT: g 310 ASP cc_start: 0.8152 (p0) cc_final: 0.7823 (p0) REVERT: g 322 MET cc_start: 0.7960 (OUTLIER) cc_final: 0.7519 (mtp) REVERT: g 346 GLU cc_start: 0.7534 (pt0) cc_final: 0.7218 (pt0) REVERT: g 348 GLU cc_start: 0.7036 (OUTLIER) cc_final: 0.6379 (mt-10) REVERT: g 382 LEU cc_start: 0.7237 (OUTLIER) cc_final: 0.6809 (mm) REVERT: g 449 ARG cc_start: 0.7412 (OUTLIER) cc_final: 0.6814 (mtp85) REVERT: g 495 GLN cc_start: 0.7758 (tp-100) cc_final: 0.7399 (mm-40) REVERT: g 512 GLU cc_start: 0.7084 (mm-30) cc_final: 0.6705 (mp0) REVERT: k 126 VAL cc_start: 0.9171 (OUTLIER) cc_final: 0.8756 (m) REVERT: k 129 ASN cc_start: 0.7896 (t0) cc_final: 0.7620 (t0) REVERT: k 349 LYS cc_start: 0.7731 (ptpt) cc_final: 0.7518 (ptmm) REVERT: k 358 LYS cc_start: 0.7866 (mmmm) cc_final: 0.7406 (mppt) REVERT: h 22 ILE cc_start: 0.8464 (mm) cc_final: 0.8215 (mm) REVERT: h 33 GLU cc_start: 0.7123 (OUTLIER) cc_final: 0.6638 (pm20) REVERT: h 59 MET cc_start: 0.7246 (mtt) cc_final: 0.6087 (tpt) REVERT: h 90 MET cc_start: 0.8155 (ttm) cc_final: 0.7805 (ttm) REVERT: h 148 ASP cc_start: 0.6687 (OUTLIER) cc_final: 0.6420 (m-30) REVERT: h 198 ASN cc_start: 0.7641 (t0) cc_final: 0.7357 (t0) REVERT: h 237 LYS cc_start: 0.7585 (tmmt) cc_final: 0.6955 (tmtt) REVERT: h 260 MET cc_start: 0.8663 (OUTLIER) cc_final: 0.7267 (mpm) REVERT: h 336 MET cc_start: 0.7279 (mtp) cc_final: 0.6989 (mtp) REVERT: h 362 LYS cc_start: 0.7688 (mttt) cc_final: 0.7413 (mmtt) outliers start: 273 outliers final: 122 residues processed: 1654 average time/residue: 1.3509 time to fit residues: 2923.9802 Evaluate side-chains 1611 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 1447 time to evaluate : 5.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain B residue 75 ILE Chi-restraints excluded: chain B residue 100 ARG Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 64 ASP Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 169 ASP Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 278 LYS Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 476 ASP Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 93 ASP Chi-restraints excluded: chain I residue 122 GLU Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 348 GLU Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 257 ILE Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 321 ASP Chi-restraints excluded: chain K residue 347 LYS Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 356 PHE Chi-restraints excluded: chain a residue 27 ASP Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 361 GLN Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 177 ASP Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 248 GLU Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 169 ASP Chi-restraints excluded: chain d residue 267 GLU Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 305 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 544 LYS Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 115 SER Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 67 ASN Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 152 ASN Chi-restraints excluded: chain g residue 161 ASN Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 322 MET Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 444 ILE Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 126 VAL Chi-restraints excluded: chain k residue 258 ASN Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 33 GLU Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 650 optimal weight: 3.9990 chunk 443 optimal weight: 8.9990 chunk 11 optimal weight: 3.9990 chunk 581 optimal weight: 4.9990 chunk 322 optimal weight: 6.9990 chunk 666 optimal weight: 10.0000 chunk 539 optimal weight: 4.9990 chunk 0 optimal weight: 7.9990 chunk 398 optimal weight: 2.9990 chunk 701 optimal weight: 4.9990 chunk 197 optimal weight: 6.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 262 ASN ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 14 ASN B 102 ASN B 113 GLN D 251 ASN D 334 GLN D 435 GLN ** G 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 HIS K 122 GLN ** K 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 243 ASN H 97 ASN c 77 ASN c 183 ASN b 102 ASN b 196 GLN d 435 GLN g 67 ASN g 161 ASN g 187 ASN g 232 HIS g 302 ASN g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 133 ASN h 347 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7898 moved from start: 0.2563 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.089 65652 Z= 0.564 Angle : 0.773 12.485 89246 Z= 0.402 Chirality : 0.057 0.410 9916 Planarity : 0.006 0.062 11360 Dihedral : 11.463 178.064 9332 Min Nonbonded Distance : 1.451 Molprobity Statistics. All-atom Clashscore : 12.27 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.67 % Favored : 93.27 % Rotamer: Outliers : 5.61 % Allowed : 18.90 % Favored : 75.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -1.25 (0.09), residues: 8154 helix: -0.18 (0.09), residues: 2962 sheet: -1.19 (0.14), residues: 1294 loop : -1.13 (0.10), residues: 3898 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP h 308 HIS 0.020 0.002 HIS G 237 PHE 0.033 0.003 PHE D 422 TYR 0.047 0.003 TYR c 45 ARG 0.010 0.001 ARG H 58 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1889 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 382 poor density : 1507 time to evaluate : 5.455 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 54 GLN cc_start: 0.7880 (OUTLIER) cc_final: 0.5937 (mp10) REVERT: A 88 LYS cc_start: 0.7778 (ttmt) cc_final: 0.7468 (ttpt) REVERT: A 140 VAL cc_start: 0.8520 (p) cc_final: 0.8277 (m) REVERT: A 147 GLU cc_start: 0.7084 (tp30) cc_final: 0.6540 (tp30) REVERT: A 160 MET cc_start: 0.8180 (mtm) cc_final: 0.7961 (mtm) REVERT: A 172 LYS cc_start: 0.7185 (tttt) cc_final: 0.6814 (ttmm) REVERT: A 209 ASP cc_start: 0.6813 (m-30) cc_final: 0.6523 (m-30) REVERT: A 223 GLU cc_start: 0.6999 (OUTLIER) cc_final: 0.6683 (mp0) REVERT: A 250 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6791 (mt-10) REVERT: A 283 MET cc_start: 0.8590 (OUTLIER) cc_final: 0.8176 (mtt) REVERT: A 327 GLU cc_start: 0.7390 (mp0) cc_final: 0.6855 (mp0) REVERT: A 331 GLU cc_start: 0.6648 (OUTLIER) cc_final: 0.6400 (tp30) REVERT: A 392 LYS cc_start: 0.8142 (mmtm) cc_final: 0.7763 (mmpt) REVERT: A 396 LYS cc_start: 0.8071 (mttm) cc_final: 0.7696 (mttm) REVERT: A 515 GLU cc_start: 0.6478 (tm-30) cc_final: 0.6081 (tm-30) REVERT: A 520 LEU cc_start: 0.8161 (tt) cc_final: 0.7941 (tt) REVERT: A 562 ASP cc_start: 0.6833 (p0) cc_final: 0.6264 (p0) REVERT: A 585 GLU cc_start: 0.7029 (mp0) cc_final: 0.6309 (pm20) REVERT: F 86 MET cc_start: 0.7325 (mmt) cc_final: 0.7108 (mmt) REVERT: F 88 MET cc_start: 0.8336 (OUTLIER) cc_final: 0.7395 (ttp) REVERT: F 115 LYS cc_start: 0.8270 (tttt) cc_final: 0.7742 (tttp) REVERT: F 128 LYS cc_start: 0.8115 (mttp) cc_final: 0.7900 (mttm) REVERT: E 19 LYS cc_start: 0.7339 (OUTLIER) cc_final: 0.7110 (ttmt) REVERT: E 20 LYS cc_start: 0.7507 (mmmt) cc_final: 0.7243 (mmtp) REVERT: E 95 LYS cc_start: 0.7788 (mppt) cc_final: 0.7482 (mmtt) REVERT: E 140 LYS cc_start: 0.7809 (mttp) cc_final: 0.7571 (mmtp) REVERT: E 166 GLU cc_start: 0.6570 (tp30) cc_final: 0.6173 (tp30) REVERT: E 259 LYS cc_start: 0.7076 (ttpt) cc_final: 0.6770 (ttpp) REVERT: E 278 LYS cc_start: 0.7743 (mtpt) cc_final: 0.7054 (mptt) REVERT: E 286 MET cc_start: 0.7756 (mtt) cc_final: 0.7480 (mtt) REVERT: E 370 GLU cc_start: 0.7790 (OUTLIER) cc_final: 0.6983 (tp30) REVERT: C 12 ASP cc_start: 0.7008 (m-30) cc_final: 0.6586 (m-30) REVERT: C 13 LYS cc_start: 0.7041 (tttp) cc_final: 0.6680 (tmmt) REVERT: C 31 GLN cc_start: 0.6893 (mm-40) cc_final: 0.6622 (mm-40) REVERT: C 143 ASP cc_start: 0.6392 (p0) cc_final: 0.6133 (p0) REVERT: C 157 ASP cc_start: 0.7307 (m-30) cc_final: 0.7051 (m-30) REVERT: C 167 PHE cc_start: 0.7831 (m-80) cc_final: 0.7572 (m-80) REVERT: C 177 HIS cc_start: 0.7700 (t70) cc_final: 0.7452 (t-90) REVERT: C 186 ARG cc_start: 0.7310 (ttp80) cc_final: 0.6990 (ttp80) REVERT: B 3 GLU cc_start: 0.6774 (mt-10) cc_final: 0.6528 (mt-10) REVERT: B 28 GLU cc_start: 0.6969 (pp20) cc_final: 0.6457 (pt0) REVERT: B 97 ASP cc_start: 0.6208 (t0) cc_final: 0.5962 (m-30) REVERT: B 100 ARG cc_start: 0.6618 (ttm-80) cc_final: 0.6176 (ttm110) REVERT: B 136 GLN cc_start: 0.7738 (tp-100) cc_final: 0.7520 (tp-100) REVERT: B 150 LYS cc_start: 0.7566 (mmmt) cc_final: 0.7150 (mmmm) REVERT: B 178 GLU cc_start: 0.7561 (mp0) cc_final: 0.6353 (mp0) REVERT: B 225 GLU cc_start: 0.6829 (tt0) cc_final: 0.6598 (tt0) REVERT: B 229 ASP cc_start: 0.6874 (m-30) cc_final: 0.6630 (m-30) REVERT: B 251 GLU cc_start: 0.6747 (OUTLIER) cc_final: 0.6507 (tm-30) REVERT: D 29 SER cc_start: 0.7929 (p) cc_final: 0.7726 (t) REVERT: D 94 LYS cc_start: 0.7851 (tppp) cc_final: 0.7266 (tppp) REVERT: D 98 ASP cc_start: 0.6805 (m-30) cc_final: 0.6457 (m-30) REVERT: D 139 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.7255 (tpp-160) REVERT: D 169 ASP cc_start: 0.6944 (OUTLIER) cc_final: 0.6659 (p0) REVERT: D 205 ARG cc_start: 0.7492 (ptm160) cc_final: 0.7017 (ptt90) REVERT: D 218 ARG cc_start: 0.7826 (ttt90) cc_final: 0.7520 (mtm-85) REVERT: D 238 GLU cc_start: 0.6804 (mt-10) cc_final: 0.6361 (mm-30) REVERT: D 262 ASN cc_start: 0.7660 (m110) cc_final: 0.7400 (m-40) REVERT: D 275 ASP cc_start: 0.7286 (p0) cc_final: 0.7058 (p0) REVERT: D 278 LYS cc_start: 0.8048 (OUTLIER) cc_final: 0.7454 (mttp) REVERT: D 334 GLN cc_start: 0.7442 (mp10) cc_final: 0.6715 (mp10) REVERT: D 373 ASN cc_start: 0.6631 (m110) cc_final: 0.6386 (m-40) REVERT: D 386 ILE cc_start: 0.7328 (mm) cc_final: 0.7086 (tp) REVERT: D 387 ASN cc_start: 0.7316 (m110) cc_final: 0.6676 (m110) REVERT: D 472 GLN cc_start: 0.6996 (mm110) cc_final: 0.6708 (mm110) REVERT: I 75 ARG cc_start: 0.7332 (OUTLIER) cc_final: 0.6847 (mtp-110) REVERT: I 106 LYS cc_start: 0.8347 (OUTLIER) cc_final: 0.7518 (ptpp) REVERT: I 197 GLU cc_start: 0.6745 (tm-30) cc_final: 0.6225 (tm-30) REVERT: G 4 LEU cc_start: 0.7719 (OUTLIER) cc_final: 0.7387 (tp) REVERT: G 7 LYS cc_start: 0.7807 (tttm) cc_final: 0.7009 (ttpp) REVERT: G 8 ASN cc_start: 0.7533 (t0) cc_final: 0.6874 (p0) REVERT: G 28 LYS cc_start: 0.7805 (tmmt) cc_final: 0.7596 (tmtm) REVERT: G 31 LYS cc_start: 0.7282 (mtmm) cc_final: 0.6603 (mmtp) REVERT: G 223 GLU cc_start: 0.6403 (mt-10) cc_final: 0.5916 (mm-30) REVERT: G 248 LYS cc_start: 0.6813 (mttt) cc_final: 0.6605 (mtpp) REVERT: G 260 TYR cc_start: 0.8256 (m-80) cc_final: 0.7530 (m-80) REVERT: G 266 PHE cc_start: 0.7779 (OUTLIER) cc_final: 0.6990 (m-80) REVERT: G 310 ASP cc_start: 0.8094 (p0) cc_final: 0.7781 (p0) REVERT: G 313 GLN cc_start: 0.7446 (OUTLIER) cc_final: 0.5858 (tp40) REVERT: G 348 GLU cc_start: 0.7223 (OUTLIER) cc_final: 0.6614 (mt-10) REVERT: G 449 ARG cc_start: 0.7474 (OUTLIER) cc_final: 0.6979 (mtp85) REVERT: G 512 GLU cc_start: 0.7409 (mm-30) cc_final: 0.7019 (mp0) REVERT: J 83 ARG cc_start: 0.8376 (OUTLIER) cc_final: 0.7502 (mtp180) REVERT: K 35 ASP cc_start: 0.7462 (m-30) cc_final: 0.7225 (m-30) REVERT: K 96 LYS cc_start: 0.8282 (mtpt) cc_final: 0.7955 (mtmt) REVERT: K 106 LEU cc_start: 0.8625 (OUTLIER) cc_final: 0.8086 (mp) REVERT: K 126 VAL cc_start: 0.9228 (OUTLIER) cc_final: 0.8988 (m) REVERT: K 127 ARG cc_start: 0.9059 (OUTLIER) cc_final: 0.7192 (mmt180) REVERT: K 137 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.6738 (mmp-170) REVERT: K 273 GLU cc_start: 0.7885 (OUTLIER) cc_final: 0.7538 (pp20) REVERT: H 33 GLU cc_start: 0.7165 (OUTLIER) cc_final: 0.6801 (pm20) REVERT: H 86 LYS cc_start: 0.7776 (ttpt) cc_final: 0.7542 (ttmt) REVERT: H 148 ASP cc_start: 0.6860 (OUTLIER) cc_final: 0.6502 (m-30) REVERT: H 198 ASN cc_start: 0.8031 (t0) cc_final: 0.7736 (t0) REVERT: H 202 TYR cc_start: 0.7352 (m-80) cc_final: 0.6951 (m-80) REVERT: H 260 MET cc_start: 0.8541 (OUTLIER) cc_final: 0.6497 (mpm) REVERT: H 321 GLN cc_start: 0.7366 (mm110) cc_final: 0.6750 (pp30) REVERT: H 332 SER cc_start: 0.8668 (t) cc_final: 0.8219 (p) REVERT: H 336 MET cc_start: 0.7549 (mtp) cc_final: 0.7325 (mtp) REVERT: H 339 ARG cc_start: 0.7885 (mtm180) cc_final: 0.7235 (mtm180) REVERT: H 341 GLU cc_start: 0.7722 (tt0) cc_final: 0.7004 (mt-10) REVERT: H 362 LYS cc_start: 0.7757 (mttt) cc_final: 0.7459 (mmtt) REVERT: a 46 GLN cc_start: 0.7492 (mm-40) cc_final: 0.7188 (mm110) REVERT: a 54 GLN cc_start: 0.7969 (OUTLIER) cc_final: 0.6134 (mp10) REVERT: a 59 ASP cc_start: 0.6927 (t0) cc_final: 0.6662 (t70) REVERT: a 88 LYS cc_start: 0.7882 (ttmt) cc_final: 0.7479 (ttmt) REVERT: a 112 HIS cc_start: 0.6979 (m90) cc_final: 0.6650 (m90) REVERT: a 135 LYS cc_start: 0.8265 (mttp) cc_final: 0.7955 (mttp) REVERT: a 160 MET cc_start: 0.8125 (mtm) cc_final: 0.7915 (mtm) REVERT: a 172 LYS cc_start: 0.7368 (tttt) cc_final: 0.6807 (tppt) REVERT: a 217 GLU cc_start: 0.6596 (tp30) cc_final: 0.6331 (mm-30) REVERT: a 250 GLU cc_start: 0.7101 (mt-10) cc_final: 0.6736 (mt-10) REVERT: a 283 MET cc_start: 0.8581 (OUTLIER) cc_final: 0.8236 (mtt) REVERT: a 327 GLU cc_start: 0.7462 (mp0) cc_final: 0.6879 (mp0) REVERT: a 396 LYS cc_start: 0.8074 (mttm) cc_final: 0.7604 (mttm) REVERT: a 515 GLU cc_start: 0.6410 (tm-30) cc_final: 0.5865 (tm-30) REVERT: a 520 LEU cc_start: 0.8125 (tp) cc_final: 0.7804 (tt) REVERT: a 562 ASP cc_start: 0.6958 (p0) cc_final: 0.6467 (p0) REVERT: a 594 MET cc_start: 0.6522 (ttp) cc_final: 0.6123 (tmm) REVERT: f 12 ILE cc_start: 0.8548 (mt) cc_final: 0.8290 (mm) REVERT: f 58 GLU cc_start: 0.6753 (mm-30) cc_final: 0.6289 (mm-30) REVERT: f 88 MET cc_start: 0.8428 (OUTLIER) cc_final: 0.8100 (ttp) REVERT: f 115 LYS cc_start: 0.8195 (tttt) cc_final: 0.7723 (tttm) REVERT: f 128 LYS cc_start: 0.7965 (mttp) cc_final: 0.7664 (mttm) REVERT: e 7 MET cc_start: 0.8025 (OUTLIER) cc_final: 0.7201 (mtt) REVERT: e 18 GLN cc_start: 0.8082 (OUTLIER) cc_final: 0.6465 (tm-30) REVERT: e 20 LYS cc_start: 0.7431 (mmmt) cc_final: 0.7124 (mmtp) REVERT: e 92 LYS cc_start: 0.7227 (mttm) cc_final: 0.6964 (mttp) REVERT: e 95 LYS cc_start: 0.7642 (mppt) cc_final: 0.7272 (mmtp) REVERT: e 140 LYS cc_start: 0.7860 (mttp) cc_final: 0.7546 (mmtp) REVERT: e 145 LYS cc_start: 0.7400 (mmmt) cc_final: 0.6871 (mptm) REVERT: e 256 LYS cc_start: 0.7809 (mtpt) cc_final: 0.7310 (mtpt) REVERT: e 259 LYS cc_start: 0.6920 (ttpt) cc_final: 0.6603 (ttpp) REVERT: e 278 LYS cc_start: 0.7550 (mtpt) cc_final: 0.7051 (mptt) REVERT: e 282 ARG cc_start: 0.7725 (ttm170) cc_final: 0.7231 (ttm170) REVERT: e 305 ILE cc_start: 0.8711 (OUTLIER) cc_final: 0.8456 (mp) REVERT: c 12 ASP cc_start: 0.6888 (m-30) cc_final: 0.6418 (m-30) REVERT: c 13 LYS cc_start: 0.7013 (tttp) cc_final: 0.6650 (tmmt) REVERT: c 14 LYS cc_start: 0.7192 (tttp) cc_final: 0.6764 (tttt) REVERT: c 31 GLN cc_start: 0.7041 (mm-40) cc_final: 0.6771 (mm-40) REVERT: c 34 LEU cc_start: 0.7985 (mt) cc_final: 0.7721 (mp) REVERT: c 117 LYS cc_start: 0.7893 (mtmt) cc_final: 0.7685 (mttp) REVERT: c 143 ASP cc_start: 0.6408 (p0) cc_final: 0.6121 (p0) REVERT: c 157 ASP cc_start: 0.7568 (m-30) cc_final: 0.7326 (m-30) REVERT: c 186 ARG cc_start: 0.7346 (ttp80) cc_final: 0.7043 (ttp80) REVERT: b 28 GLU cc_start: 0.7060 (OUTLIER) cc_final: 0.6613 (pt0) REVERT: b 69 GLU cc_start: 0.6407 (mt-10) cc_final: 0.6022 (mm-30) REVERT: b 150 LYS cc_start: 0.7575 (mmmt) cc_final: 0.7228 (mmmm) REVERT: b 225 GLU cc_start: 0.6880 (tt0) cc_final: 0.6509 (tt0) REVERT: b 229 ASP cc_start: 0.6937 (m-30) cc_final: 0.6734 (m-30) REVERT: d 29 SER cc_start: 0.8058 (p) cc_final: 0.7721 (t) REVERT: d 66 LEU cc_start: 0.8265 (OUTLIER) cc_final: 0.7977 (mm) REVERT: d 130 LYS cc_start: 0.7853 (OUTLIER) cc_final: 0.6706 (mmtt) REVERT: d 169 ASP cc_start: 0.7068 (OUTLIER) cc_final: 0.6756 (p0) REVERT: d 223 THR cc_start: 0.7708 (p) cc_final: 0.7438 (p) REVERT: d 275 ASP cc_start: 0.7197 (p0) cc_final: 0.6918 (p0) REVERT: d 278 LYS cc_start: 0.8149 (OUTLIER) cc_final: 0.7516 (mttm) REVERT: d 334 GLN cc_start: 0.7582 (mp10) cc_final: 0.6983 (tt0) REVERT: d 367 LYS cc_start: 0.7902 (ttpt) cc_final: 0.7661 (ttpp) REVERT: d 386 ILE cc_start: 0.7412 (mm) cc_final: 0.7006 (tp) REVERT: d 555 PHE cc_start: 0.7512 (m-80) cc_final: 0.7212 (m-80) REVERT: i 16 LEU cc_start: 0.7911 (OUTLIER) cc_final: 0.7554 (mp) REVERT: i 75 ARG cc_start: 0.7333 (OUTLIER) cc_final: 0.6859 (mtm180) REVERT: i 77 LYS cc_start: 0.8238 (OUTLIER) cc_final: 0.7609 (ptmt) REVERT: i 87 GLU cc_start: 0.6993 (tt0) cc_final: 0.6418 (tt0) REVERT: i 106 LYS cc_start: 0.8064 (pmtt) cc_final: 0.7859 (pmtt) REVERT: i 125 GLU cc_start: 0.7985 (mp0) cc_final: 0.7764 (mp0) REVERT: i 252 LYS cc_start: 0.6868 (tttp) cc_final: 0.6502 (tttm) REVERT: g 7 LYS cc_start: 0.7863 (tttm) cc_final: 0.7378 (ttpp) REVERT: g 8 ASN cc_start: 0.7411 (t0) cc_final: 0.6999 (p0) REVERT: g 31 LYS cc_start: 0.7427 (mtmm) cc_final: 0.6728 (mmmt) REVERT: g 52 SER cc_start: 0.8120 (OUTLIER) cc_final: 0.7917 (t) REVERT: g 113 MET cc_start: 0.7282 (mmt) cc_final: 0.6969 (mmt) REVERT: g 152 ASN cc_start: 0.7743 (OUTLIER) cc_final: 0.7320 (t160) REVERT: g 243 ASN cc_start: 0.7869 (m-40) cc_final: 0.7497 (m110) REVERT: g 248 LYS cc_start: 0.6975 (mttt) cc_final: 0.6461 (mmpt) REVERT: g 252 ASP cc_start: 0.6818 (m-30) cc_final: 0.6607 (m-30) REVERT: g 266 PHE cc_start: 0.7543 (OUTLIER) cc_final: 0.5890 (m-80) REVERT: g 348 GLU cc_start: 0.7164 (OUTLIER) cc_final: 0.6578 (mt-10) REVERT: g 382 LEU cc_start: 0.7368 (OUTLIER) cc_final: 0.6903 (mm) REVERT: g 414 LYS cc_start: 0.7100 (mtmm) cc_final: 0.6722 (mtmm) REVERT: g 438 GLU cc_start: 0.7305 (mt-10) cc_final: 0.7049 (mt-10) REVERT: g 449 ARG cc_start: 0.7477 (OUTLIER) cc_final: 0.6851 (mtp85) REVERT: g 495 GLN cc_start: 0.7775 (tp-100) cc_final: 0.7460 (mm-40) REVERT: g 503 GLU cc_start: 0.7300 (pt0) cc_final: 0.6958 (tm-30) REVERT: g 512 GLU cc_start: 0.7087 (mm-30) cc_final: 0.6732 (mp0) REVERT: g 564 ARG cc_start: 0.7471 (tpp80) cc_final: 0.6693 (ttp80) REVERT: k 109 GLU cc_start: 0.7722 (mp0) cc_final: 0.7275 (mp0) REVERT: k 129 ASN cc_start: 0.8167 (t0) cc_final: 0.7942 (t0) REVERT: k 349 LYS cc_start: 0.7798 (ptpt) cc_final: 0.7579 (ptmm) REVERT: k 358 LYS cc_start: 0.7999 (mmmm) cc_final: 0.7443 (mppt) REVERT: h 22 ILE cc_start: 0.8585 (mm) cc_final: 0.8289 (mm) REVERT: h 33 GLU cc_start: 0.7220 (OUTLIER) cc_final: 0.6776 (pm20) REVERT: h 46 LYS cc_start: 0.7430 (mtmp) cc_final: 0.7175 (mtmp) REVERT: h 58 ARG cc_start: 0.7937 (OUTLIER) cc_final: 0.6848 (ptm-80) REVERT: h 59 MET cc_start: 0.7305 (mtt) cc_final: 0.6104 (tpt) REVERT: h 90 MET cc_start: 0.8163 (ttm) cc_final: 0.7808 (ttm) REVERT: h 143 VAL cc_start: 0.8316 (OUTLIER) cc_final: 0.8082 (t) REVERT: h 148 ASP cc_start: 0.6845 (OUTLIER) cc_final: 0.6538 (m-30) REVERT: h 198 ASN cc_start: 0.8006 (t0) cc_final: 0.7731 (t0) REVERT: h 237 LYS cc_start: 0.7660 (tmmt) cc_final: 0.7054 (tmtm) REVERT: h 260 MET cc_start: 0.8618 (OUTLIER) cc_final: 0.6363 (mpm) REVERT: h 336 MET cc_start: 0.7404 (mtp) cc_final: 0.7053 (mtp) REVERT: h 362 LYS cc_start: 0.7690 (mttt) cc_final: 0.7456 (mmtt) REVERT: h 424 GLU cc_start: 0.6220 (OUTLIER) cc_final: 0.5945 (tt0) outliers start: 382 outliers final: 213 residues processed: 1704 average time/residue: 1.3422 time to fit residues: 2996.0475 Evaluate side-chains 1730 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1464 time to evaluate : 5.440 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 204 THR Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain A residue 226 LYS Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 331 GLU Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain A residue 536 GLU Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 19 LYS Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 253 ILE Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain B residue 52 ILE Chi-restraints excluded: chain B residue 75 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 135 VAL Chi-restraints excluded: chain B residue 251 GLU Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 64 ASP Chi-restraints excluded: chain D residue 88 LEU Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 169 ASP Chi-restraints excluded: chain D residue 251 ASN Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 278 LYS Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 433 THR Chi-restraints excluded: chain D residue 476 ASP Chi-restraints excluded: chain D residue 499 ASP Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 5 THR Chi-restraints excluded: chain I residue 7 THR Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 93 ASP Chi-restraints excluded: chain I residue 106 LYS Chi-restraints excluded: chain I residue 134 ASN Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 4 LEU Chi-restraints excluded: chain G residue 5 LEU Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 138 THR Chi-restraints excluded: chain G residue 161 ASN Chi-restraints excluded: chain G residue 191 THR Chi-restraints excluded: chain G residue 234 VAL Chi-restraints excluded: chain G residue 266 PHE Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 313 GLN Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 348 GLU Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 444 ILE Chi-restraints excluded: chain G residue 449 ARG Chi-restraints excluded: chain G residue 473 VAL Chi-restraints excluded: chain G residue 518 HIS Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 32 ASP Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 39 MET Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 83 ARG Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 106 LEU Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 127 ARG Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 241 ASN Chi-restraints excluded: chain K residue 262 GLU Chi-restraints excluded: chain K residue 266 VAL Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 279 GLU Chi-restraints excluded: chain K residue 321 ASP Chi-restraints excluded: chain K residue 347 LYS Chi-restraints excluded: chain K residue 384 LYS Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 66 MET Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain a residue 204 THR Chi-restraints excluded: chain a residue 223 GLU Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 361 GLN Chi-restraints excluded: chain a residue 381 THR Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 464 GLU Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 18 GLN Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 288 SER Chi-restraints excluded: chain e residue 305 ILE Chi-restraints excluded: chain e residue 323 VAL Chi-restraints excluded: chain e residue 340 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 101 ASP Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 33 LYS Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 143 THR Chi-restraints excluded: chain b residue 282 ASP Chi-restraints excluded: chain b residue 289 THR Chi-restraints excluded: chain d residue 46 GLU Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 130 LYS Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 169 ASP Chi-restraints excluded: chain d residue 261 GLU Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 288 LYS Chi-restraints excluded: chain d residue 305 THR Chi-restraints excluded: chain d residue 424 VAL Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 544 LYS Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 5 THR Chi-restraints excluded: chain i residue 16 LEU Chi-restraints excluded: chain i residue 22 THR Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 77 LYS Chi-restraints excluded: chain i residue 84 THR Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 122 GLU Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 89 GLU Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 52 SER Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 116 THR Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 152 ASN Chi-restraints excluded: chain g residue 161 ASN Chi-restraints excluded: chain g residue 191 THR Chi-restraints excluded: chain g residue 202 THR Chi-restraints excluded: chain g residue 266 PHE Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 315 THR Chi-restraints excluded: chain g residue 322 MET Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain g residue 521 THR Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 21 MET Chi-restraints excluded: chain j residue 32 ASP Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 39 MET Chi-restraints excluded: chain j residue 55 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain j residue 110 THR Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 187 ILE Chi-restraints excluded: chain m residue 201 VAL Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 11 THR Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 241 ASN Chi-restraints excluded: chain k residue 258 ASN Chi-restraints excluded: chain k residue 264 ILE Chi-restraints excluded: chain k residue 266 VAL Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 275 THR Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 371 VAL Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 33 GLU Chi-restraints excluded: chain h residue 58 ARG Chi-restraints excluded: chain h residue 126 SER Chi-restraints excluded: chain h residue 143 VAL Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Chi-restraints excluded: chain h residue 389 VAL Chi-restraints excluded: chain h residue 424 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 262 optimal weight: 9.9990 chunk 703 optimal weight: 0.0270 chunk 154 optimal weight: 0.4980 chunk 458 optimal weight: 3.9990 chunk 192 optimal weight: 0.9990 chunk 781 optimal weight: 0.9980 chunk 648 optimal weight: 0.9980 chunk 361 optimal weight: 0.9990 chunk 65 optimal weight: 0.9990 chunk 258 optimal weight: 0.9990 chunk 410 optimal weight: 1.9990 overall best weight: 0.7040 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 102 ASN I 82 GLN G 161 ASN ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 273 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 122 GLN K 243 ASN a 329 GLN ** f 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 77 ASN b 102 ASN b 265 ASN d 251 ASN d 426 GLN i 70 ASN i 184 HIS i 241 GLN ** g 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 331 HIS g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 258 ASN ** h 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7819 moved from start: 0.2657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 65652 Z= 0.188 Angle : 0.579 14.183 89246 Z= 0.300 Chirality : 0.045 0.425 9916 Planarity : 0.004 0.054 11360 Dihedral : 10.343 178.255 9332 Min Nonbonded Distance : 1.648 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.91 % Favored : 95.09 % Rotamer: Outliers : 4.05 % Allowed : 21.20 % Favored : 74.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.78 (0.09), residues: 8154 helix: 0.38 (0.10), residues: 2906 sheet: -1.05 (0.14), residues: 1290 loop : -0.94 (0.10), residues: 3958 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP d 527 HIS 0.005 0.001 HIS g 237 PHE 0.031 0.001 PHE D 422 TYR 0.028 0.001 TYR c 45 ARG 0.007 0.000 ARG h 21 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1768 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1492 time to evaluate : 5.385 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6723 (OUTLIER) cc_final: 0.6333 (p0) REVERT: A 54 GLN cc_start: 0.7896 (OUTLIER) cc_final: 0.5884 (mp10) REVERT: A 88 LYS cc_start: 0.7758 (ttmt) cc_final: 0.7411 (ttpt) REVERT: A 140 VAL cc_start: 0.8456 (p) cc_final: 0.8219 (m) REVERT: A 147 GLU cc_start: 0.7071 (tp30) cc_final: 0.6521 (tp30) REVERT: A 160 MET cc_start: 0.8157 (mtp) cc_final: 0.7926 (mtm) REVERT: A 172 LYS cc_start: 0.7096 (tttt) cc_final: 0.6595 (tppt) REVERT: A 209 ASP cc_start: 0.6747 (m-30) cc_final: 0.6457 (m-30) REVERT: A 223 GLU cc_start: 0.7019 (OUTLIER) cc_final: 0.6683 (mp0) REVERT: A 250 GLU cc_start: 0.7113 (mt-10) cc_final: 0.6724 (mt-10) REVERT: A 283 MET cc_start: 0.8523 (OUTLIER) cc_final: 0.8113 (mtt) REVERT: A 327 GLU cc_start: 0.7370 (mp0) cc_final: 0.6801 (mp0) REVERT: A 396 LYS cc_start: 0.8001 (mttm) cc_final: 0.7604 (mttm) REVERT: A 515 GLU cc_start: 0.6390 (tm-30) cc_final: 0.6000 (tm-30) REVERT: A 520 LEU cc_start: 0.8032 (tt) cc_final: 0.7786 (tt) REVERT: A 562 ASP cc_start: 0.6854 (p0) cc_final: 0.6349 (p0) REVERT: F 58 GLU cc_start: 0.7173 (OUTLIER) cc_final: 0.6357 (mt-10) REVERT: F 88 MET cc_start: 0.8195 (OUTLIER) cc_final: 0.7322 (ttp) REVERT: F 115 LYS cc_start: 0.8208 (tttt) cc_final: 0.7751 (tttm) REVERT: F 128 LYS cc_start: 0.8028 (mttp) cc_final: 0.7802 (mttm) REVERT: E 20 LYS cc_start: 0.7479 (mmmt) cc_final: 0.7225 (mmtp) REVERT: E 95 LYS cc_start: 0.7775 (mppt) cc_final: 0.7444 (mmtt) REVERT: E 140 LYS cc_start: 0.7831 (mttp) cc_final: 0.7576 (mmtp) REVERT: E 166 GLU cc_start: 0.6416 (tp30) cc_final: 0.6032 (tp30) REVERT: E 259 LYS cc_start: 0.7004 (ttpt) cc_final: 0.6629 (ttpp) REVERT: E 278 LYS cc_start: 0.7653 (mtpt) cc_final: 0.7007 (mptt) REVERT: E 280 LYS cc_start: 0.6996 (mtpm) cc_final: 0.6462 (mtmm) REVERT: E 286 MET cc_start: 0.7593 (mtt) cc_final: 0.7327 (mtt) REVERT: E 370 GLU cc_start: 0.7711 (OUTLIER) cc_final: 0.6932 (tp30) REVERT: C 12 ASP cc_start: 0.6988 (m-30) cc_final: 0.6550 (m-30) REVERT: C 13 LYS cc_start: 0.7037 (tttp) cc_final: 0.6688 (tmmt) REVERT: C 31 GLN cc_start: 0.6791 (mm-40) cc_final: 0.6409 (mm110) REVERT: C 143 ASP cc_start: 0.6362 (p0) cc_final: 0.6104 (p0) REVERT: C 166 GLU cc_start: 0.6552 (pm20) cc_final: 0.6253 (pm20) REVERT: C 167 PHE cc_start: 0.7713 (m-80) cc_final: 0.7425 (m-80) REVERT: C 186 ARG cc_start: 0.7332 (ttp80) cc_final: 0.7012 (ttp80) REVERT: B 3 GLU cc_start: 0.6739 (mt-10) cc_final: 0.6496 (mt-10) REVERT: B 28 GLU cc_start: 0.6875 (OUTLIER) cc_final: 0.6443 (pt0) REVERT: B 69 GLU cc_start: 0.6213 (mt-10) cc_final: 0.5890 (mm-30) REVERT: B 97 ASP cc_start: 0.6147 (t0) cc_final: 0.5939 (m-30) REVERT: B 100 ARG cc_start: 0.6655 (ttm-80) cc_final: 0.6076 (ttm110) REVERT: B 129 ASP cc_start: 0.7349 (t0) cc_final: 0.6961 (t0) REVERT: B 150 LYS cc_start: 0.7553 (mmmt) cc_final: 0.7138 (mmmm) REVERT: B 224 GLN cc_start: 0.7822 (tt0) cc_final: 0.7578 (tt0) REVERT: B 225 GLU cc_start: 0.6833 (tt0) cc_final: 0.6507 (tt0) REVERT: B 229 ASP cc_start: 0.6851 (m-30) cc_final: 0.6622 (m-30) REVERT: B 248 GLU cc_start: 0.6769 (OUTLIER) cc_final: 0.6120 (mt-10) REVERT: D 29 SER cc_start: 0.7918 (p) cc_final: 0.7661 (t) REVERT: D 87 ASP cc_start: 0.7203 (m-30) cc_final: 0.6563 (m-30) REVERT: D 94 LYS cc_start: 0.7929 (tppp) cc_final: 0.7344 (tppp) REVERT: D 98 ASP cc_start: 0.6766 (m-30) cc_final: 0.6427 (m-30) REVERT: D 139 ARG cc_start: 0.7435 (tpp-160) cc_final: 0.7218 (tpp-160) REVERT: D 170 LEU cc_start: 0.8788 (tp) cc_final: 0.8550 (tp) REVERT: D 205 ARG cc_start: 0.7390 (ptm160) cc_final: 0.6980 (ptt90) REVERT: D 223 THR cc_start: 0.7510 (p) cc_final: 0.7210 (p) REVERT: D 238 GLU cc_start: 0.6848 (mt-10) cc_final: 0.6434 (mm-30) REVERT: D 251 ASN cc_start: 0.7133 (t0) cc_final: 0.6540 (p0) REVERT: D 261 GLU cc_start: 0.7138 (OUTLIER) cc_final: 0.6927 (tm-30) REVERT: D 262 ASN cc_start: 0.7484 (m110) cc_final: 0.6960 (m-40) REVERT: D 275 ASP cc_start: 0.7260 (p0) cc_final: 0.7030 (p0) REVERT: D 278 LYS cc_start: 0.7942 (OUTLIER) cc_final: 0.7654 (mttp) REVERT: D 373 ASN cc_start: 0.6530 (m110) cc_final: 0.6280 (m-40) REVERT: D 386 ILE cc_start: 0.7256 (mm) cc_final: 0.7031 (tp) REVERT: D 472 GLN cc_start: 0.6873 (mm110) cc_final: 0.6559 (mm-40) REVERT: D 482 GLU cc_start: 0.6914 (mt-10) cc_final: 0.6671 (mt-10) REVERT: I 75 ARG cc_start: 0.7139 (OUTLIER) cc_final: 0.6719 (mtm180) REVERT: I 243 ILE cc_start: 0.8617 (tt) cc_final: 0.8323 (tt) REVERT: L 100 LYS cc_start: 0.8339 (OUTLIER) cc_final: 0.8094 (mptp) REVERT: G 7 LYS cc_start: 0.7819 (tttm) cc_final: 0.7073 (ttpp) REVERT: G 8 ASN cc_start: 0.7490 (t0) cc_final: 0.6799 (p0) REVERT: G 15 ILE cc_start: 0.7982 (OUTLIER) cc_final: 0.7734 (mt) REVERT: G 31 LYS cc_start: 0.7184 (mtmm) cc_final: 0.6570 (mmtp) REVERT: G 176 ASN cc_start: 0.8223 (t0) cc_final: 0.7925 (t0) REVERT: G 223 GLU cc_start: 0.6278 (mt-10) cc_final: 0.5817 (mm-30) REVERT: G 260 TYR cc_start: 0.8156 (m-80) cc_final: 0.7427 (m-80) REVERT: G 310 ASP cc_start: 0.7887 (p0) cc_final: 0.7591 (p0) REVERT: G 313 GLN cc_start: 0.7225 (OUTLIER) cc_final: 0.5696 (tp40) REVERT: G 449 ARG cc_start: 0.7362 (OUTLIER) cc_final: 0.6993 (mtp85) REVERT: G 512 GLU cc_start: 0.7326 (mm-30) cc_final: 0.6882 (mp0) REVERT: J 9 MET cc_start: 0.8421 (OUTLIER) cc_final: 0.8078 (ttm) REVERT: J 112 GLU cc_start: 0.6390 (mm-30) cc_final: 0.6031 (tp30) REVERT: M 200 LYS cc_start: 0.8337 (mttt) cc_final: 0.8088 (mtpm) REVERT: K 96 LYS cc_start: 0.8246 (mtpt) cc_final: 0.7929 (mtmt) REVERT: K 126 VAL cc_start: 0.9161 (OUTLIER) cc_final: 0.8930 (m) REVERT: K 137 ARG cc_start: 0.8436 (OUTLIER) cc_final: 0.6551 (mmp-170) REVERT: K 273 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7483 (pp20) REVERT: H 33 GLU cc_start: 0.7094 (OUTLIER) cc_final: 0.6685 (pm20) REVERT: H 58 ARG cc_start: 0.7774 (OUTLIER) cc_final: 0.6488 (ptm-80) REVERT: H 148 ASP cc_start: 0.6669 (OUTLIER) cc_final: 0.6305 (m-30) REVERT: H 198 ASN cc_start: 0.7673 (t0) cc_final: 0.7399 (t0) REVERT: H 202 TYR cc_start: 0.7249 (m-80) cc_final: 0.6680 (m-80) REVERT: H 237 LYS cc_start: 0.7525 (tmtm) cc_final: 0.7278 (tmtt) REVERT: H 260 MET cc_start: 0.8521 (OUTLIER) cc_final: 0.6438 (mpm) REVERT: H 332 SER cc_start: 0.8630 (t) cc_final: 0.8171 (p) REVERT: H 336 MET cc_start: 0.7506 (mtp) cc_final: 0.6969 (mtp) REVERT: H 341 GLU cc_start: 0.7713 (tt0) cc_final: 0.6980 (mt-10) REVERT: H 362 LYS cc_start: 0.7619 (mttt) cc_final: 0.7388 (mmtt) REVERT: a 27 ASP cc_start: 0.6823 (OUTLIER) cc_final: 0.6589 (m-30) REVERT: a 46 GLN cc_start: 0.7409 (mm-40) cc_final: 0.7097 (mm110) REVERT: a 54 GLN cc_start: 0.7887 (OUTLIER) cc_final: 0.6178 (mp10) REVERT: a 88 LYS cc_start: 0.7714 (ttmt) cc_final: 0.7293 (ttmt) REVERT: a 135 LYS cc_start: 0.8228 (mttp) cc_final: 0.7916 (mttp) REVERT: a 160 MET cc_start: 0.8138 (mtm) cc_final: 0.7929 (mtm) REVERT: a 172 LYS cc_start: 0.7258 (tttt) cc_final: 0.6722 (tppt) REVERT: a 217 GLU cc_start: 0.6561 (tp30) cc_final: 0.6328 (mm-30) REVERT: a 250 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6667 (mt-10) REVERT: a 283 MET cc_start: 0.8514 (OUTLIER) cc_final: 0.8166 (mtt) REVERT: a 327 GLU cc_start: 0.7389 (mp0) cc_final: 0.6820 (mp0) REVERT: a 453 MET cc_start: 0.7257 (mmm) cc_final: 0.7049 (mmm) REVERT: a 515 GLU cc_start: 0.6382 (tm-30) cc_final: 0.5848 (tm-30) REVERT: a 562 ASP cc_start: 0.6949 (p0) cc_final: 0.6424 (p0) REVERT: a 594 MET cc_start: 0.6496 (ttp) cc_final: 0.6191 (tmm) REVERT: a 608 ASN cc_start: 0.8051 (m110) cc_final: 0.7838 (m110) REVERT: f 12 ILE cc_start: 0.8538 (mt) cc_final: 0.8290 (mm) REVERT: f 58 GLU cc_start: 0.6767 (mm-30) cc_final: 0.6271 (mm-30) REVERT: f 88 MET cc_start: 0.8348 (OUTLIER) cc_final: 0.7851 (ttp) REVERT: f 115 LYS cc_start: 0.8116 (tttt) cc_final: 0.7686 (tttm) REVERT: f 128 LYS cc_start: 0.7934 (mttp) cc_final: 0.7623 (mttm) REVERT: e 19 LYS cc_start: 0.7597 (OUTLIER) cc_final: 0.7092 (mmtt) REVERT: e 20 LYS cc_start: 0.7215 (mmmt) cc_final: 0.6985 (mmtp) REVERT: e 92 LYS cc_start: 0.7052 (mttm) cc_final: 0.6842 (mttp) REVERT: e 95 LYS cc_start: 0.7572 (mppt) cc_final: 0.7223 (mmtp) REVERT: e 140 LYS cc_start: 0.7804 (mttp) cc_final: 0.7490 (mmtp) REVERT: e 145 LYS cc_start: 0.7365 (mmmt) cc_final: 0.6809 (mptm) REVERT: e 256 LYS cc_start: 0.7832 (mtpt) cc_final: 0.7304 (mtpt) REVERT: e 259 LYS cc_start: 0.6893 (ttpt) cc_final: 0.6611 (ttpp) REVERT: e 278 LYS cc_start: 0.7480 (mtpt) cc_final: 0.6977 (mptt) REVERT: e 280 LYS cc_start: 0.7129 (mtpm) cc_final: 0.6628 (mtmm) REVERT: e 282 ARG cc_start: 0.7474 (ttm170) cc_final: 0.6972 (ttm170) REVERT: e 370 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7491 (tp30) REVERT: c 12 ASP cc_start: 0.6957 (m-30) cc_final: 0.6584 (m-30) REVERT: c 13 LYS cc_start: 0.7017 (tttp) cc_final: 0.6673 (tmmt) REVERT: c 14 LYS cc_start: 0.7223 (tttp) cc_final: 0.6810 (tttt) REVERT: c 31 GLN cc_start: 0.6936 (mm-40) cc_final: 0.6660 (mm-40) REVERT: c 117 LYS cc_start: 0.7863 (mtmt) cc_final: 0.7627 (mttp) REVERT: c 143 ASP cc_start: 0.6390 (p0) cc_final: 0.6118 (p0) REVERT: c 157 ASP cc_start: 0.7583 (m-30) cc_final: 0.7329 (m-30) REVERT: c 166 GLU cc_start: 0.6644 (pm20) cc_final: 0.6398 (pm20) REVERT: c 173 LYS cc_start: 0.7773 (ttmm) cc_final: 0.7515 (tppp) REVERT: c 186 ARG cc_start: 0.7376 (ttp80) cc_final: 0.7054 (ttp80) REVERT: b 28 GLU cc_start: 0.6956 (OUTLIER) cc_final: 0.6507 (pt0) REVERT: b 69 GLU cc_start: 0.6369 (mt-10) cc_final: 0.6070 (mm-30) REVERT: b 96 ASN cc_start: 0.7288 (t0) cc_final: 0.6605 (t0) REVERT: b 150 LYS cc_start: 0.7568 (mmmt) cc_final: 0.7248 (mmmm) REVERT: b 225 GLU cc_start: 0.6910 (tt0) cc_final: 0.6604 (tt0) REVERT: b 248 GLU cc_start: 0.6780 (OUTLIER) cc_final: 0.6140 (mt-10) REVERT: d 66 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7844 (mm) REVERT: d 87 ASP cc_start: 0.7397 (m-30) cc_final: 0.6854 (m-30) REVERT: d 97 TYR cc_start: 0.7195 (t80) cc_final: 0.6773 (t80) REVERT: d 112 ARG cc_start: 0.6998 (mpt-90) cc_final: 0.6785 (mpt-90) REVERT: d 170 LEU cc_start: 0.8783 (tp) cc_final: 0.8556 (tp) REVERT: d 267 GLU cc_start: 0.7169 (OUTLIER) cc_final: 0.6820 (mm-30) REVERT: d 275 ASP cc_start: 0.7220 (p0) cc_final: 0.6932 (p0) REVERT: d 278 LYS cc_start: 0.8018 (OUTLIER) cc_final: 0.7426 (mttm) REVERT: d 341 CYS cc_start: 0.7015 (m) cc_final: 0.6653 (t) REVERT: d 360 GLU cc_start: 0.7036 (mm-30) cc_final: 0.6768 (mp0) REVERT: d 367 LYS cc_start: 0.7892 (ttpt) cc_final: 0.7652 (ttpp) REVERT: d 386 ILE cc_start: 0.7339 (mm) cc_final: 0.6952 (tp) REVERT: d 387 ASN cc_start: 0.7296 (m110) cc_final: 0.6743 (m110) REVERT: d 521 ARG cc_start: 0.7685 (mmm160) cc_final: 0.7446 (mmp80) REVERT: d 555 PHE cc_start: 0.7446 (m-80) cc_final: 0.7151 (m-80) REVERT: i 75 ARG cc_start: 0.7196 (OUTLIER) cc_final: 0.6703 (mtm180) REVERT: i 87 GLU cc_start: 0.6952 (tt0) cc_final: 0.6416 (tt0) REVERT: i 106 LYS cc_start: 0.7986 (pmtt) cc_final: 0.7697 (pmtt) REVERT: i 174 GLU cc_start: 0.7618 (mm-30) cc_final: 0.7247 (mt-10) REVERT: i 252 LYS cc_start: 0.6845 (tttp) cc_final: 0.6477 (tttm) REVERT: g 7 LYS cc_start: 0.7827 (tttm) cc_final: 0.7145 (ttpp) REVERT: g 8 ASN cc_start: 0.7336 (t0) cc_final: 0.6882 (p0) REVERT: g 28 LYS cc_start: 0.7735 (tptp) cc_final: 0.7190 (tptp) REVERT: g 31 LYS cc_start: 0.7354 (mtmm) cc_final: 0.6777 (mmtt) REVERT: g 95 GLU cc_start: 0.7827 (mp0) cc_final: 0.7174 (mp0) REVERT: g 152 ASN cc_start: 0.7471 (OUTLIER) cc_final: 0.7258 (t160) REVERT: g 243 ASN cc_start: 0.7825 (m-40) cc_final: 0.7460 (m110) REVERT: g 248 LYS cc_start: 0.6817 (mttt) cc_final: 0.6301 (mmpt) REVERT: g 252 ASP cc_start: 0.6718 (m-30) cc_final: 0.6501 (m-30) REVERT: g 322 MET cc_start: 0.8042 (OUTLIER) cc_final: 0.7504 (mtp) REVERT: g 348 GLU cc_start: 0.6823 (OUTLIER) cc_final: 0.6271 (mt-10) REVERT: g 382 LEU cc_start: 0.7217 (OUTLIER) cc_final: 0.6730 (mm) REVERT: g 449 ARG cc_start: 0.7345 (OUTLIER) cc_final: 0.6822 (mtp85) REVERT: g 495 GLN cc_start: 0.7757 (tp-100) cc_final: 0.7346 (mm-40) REVERT: g 503 GLU cc_start: 0.7208 (pt0) cc_final: 0.6929 (tm-30) REVERT: g 512 GLU cc_start: 0.7099 (mm-30) cc_final: 0.6652 (mp0) REVERT: k 129 ASN cc_start: 0.7849 (t0) cc_final: 0.7624 (t0) REVERT: k 273 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.7261 (pp20) REVERT: k 358 LYS cc_start: 0.7952 (mmmm) cc_final: 0.7434 (mppt) REVERT: h 22 ILE cc_start: 0.8443 (mm) cc_final: 0.8208 (mm) REVERT: h 33 GLU cc_start: 0.7131 (pt0) cc_final: 0.6676 (pm20) REVERT: h 59 MET cc_start: 0.7275 (mtt) cc_final: 0.6238 (tpt) REVERT: h 90 MET cc_start: 0.8127 (ttm) cc_final: 0.7821 (ttm) REVERT: h 148 ASP cc_start: 0.6709 (OUTLIER) cc_final: 0.6422 (m-30) REVERT: h 198 ASN cc_start: 0.7676 (t0) cc_final: 0.7407 (t0) REVERT: h 237 LYS cc_start: 0.7613 (tmmt) cc_final: 0.7026 (tmtt) REVERT: h 260 MET cc_start: 0.8594 (OUTLIER) cc_final: 0.6713 (mpm) REVERT: h 336 MET cc_start: 0.7317 (mtp) cc_final: 0.6965 (mtp) REVERT: h 362 LYS cc_start: 0.7704 (mttt) cc_final: 0.7440 (mmtt) REVERT: h 433 ARG cc_start: 0.7091 (OUTLIER) cc_final: 0.6579 (mmm160) outliers start: 276 outliers final: 144 residues processed: 1646 average time/residue: 1.3432 time to fit residues: 2901.7409 Evaluate side-chains 1638 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1449 time to evaluate : 5.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ASP Chi-restraints excluded: chain A residue 35 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 58 GLU Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 64 ASP Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 276 VAL Chi-restraints excluded: chain D residue 278 LYS Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 93 ASP Chi-restraints excluded: chain I residue 122 GLU Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain I residue 257 ILE Chi-restraints excluded: chain I residue 261 ASN Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 100 LYS Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 313 GLN Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 449 ARG Chi-restraints excluded: chain G residue 473 VAL Chi-restraints excluded: chain G residue 505 VAL Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 9 MET Chi-restraints excluded: chain J residue 23 ILE Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 126 VAL Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 321 ASP Chi-restraints excluded: chain K residue 347 LYS Chi-restraints excluded: chain K residue 384 LYS Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 58 ARG Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain a residue 27 ASP Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 88 MET Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 19 LYS Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain e residue 370 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 101 ASP Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 248 GLU Chi-restraints excluded: chain b residue 289 THR Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 251 ASN Chi-restraints excluded: chain d residue 261 GLU Chi-restraints excluded: chain d residue 267 GLU Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 288 LYS Chi-restraints excluded: chain d residue 305 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 122 GLU Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 89 GLU Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 25 ILE Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 110 TYR Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 152 ASN Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain g residue 322 MET Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 456 LEU Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 55 VAL Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 258 ASN Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 275 THR Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 371 VAL Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Chi-restraints excluded: chain h residue 433 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 753 optimal weight: 1.9990 chunk 88 optimal weight: 3.9990 chunk 445 optimal weight: 3.9990 chunk 570 optimal weight: 9.9990 chunk 442 optimal weight: 5.9990 chunk 658 optimal weight: 6.9990 chunk 436 optimal weight: 9.9990 chunk 778 optimal weight: 3.9990 chunk 487 optimal weight: 0.5980 chunk 474 optimal weight: 3.9990 chunk 359 optimal weight: 0.8980 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 44 GLN A 46 GLN ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 102 ASN D 435 GLN ** G 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 167 ASN G 187 ASN ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 122 GLN ** K 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 243 ASN c 183 ASN b 102 ASN d 435 GLN i 81 GLN i 241 GLN g 161 ASN g 167 ASN g 331 HIS g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7856 moved from start: 0.2708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 65652 Z= 0.340 Angle : 0.645 14.595 89246 Z= 0.333 Chirality : 0.050 0.430 9916 Planarity : 0.005 0.054 11360 Dihedral : 11.068 176.791 9325 Min Nonbonded Distance : 1.522 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.95 % Favored : 94.05 % Rotamer: Outliers : 4.68 % Allowed : 21.28 % Favored : 74.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.88 (0.09), residues: 8154 helix: 0.20 (0.09), residues: 2938 sheet: -1.06 (0.14), residues: 1312 loop : -0.93 (0.10), residues: 3904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP d 527 HIS 0.011 0.001 HIS G 237 PHE 0.034 0.002 PHE D 422 TYR 0.041 0.002 TYR c 45 ARG 0.010 0.001 ARG h 21 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1787 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 319 poor density : 1468 time to evaluate : 5.502 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6737 (OUTLIER) cc_final: 0.6485 (m-30) REVERT: A 54 GLN cc_start: 0.7874 (OUTLIER) cc_final: 0.5906 (mp10) REVERT: A 88 LYS cc_start: 0.7723 (ttmt) cc_final: 0.7423 (ttpt) REVERT: A 140 VAL cc_start: 0.8475 (p) cc_final: 0.8229 (m) REVERT: A 147 GLU cc_start: 0.7071 (tp30) cc_final: 0.6539 (tp30) REVERT: A 160 MET cc_start: 0.8177 (mtp) cc_final: 0.7938 (mtm) REVERT: A 172 LYS cc_start: 0.7130 (tttt) cc_final: 0.6631 (tppt) REVERT: A 209 ASP cc_start: 0.6735 (m-30) cc_final: 0.6435 (m-30) REVERT: A 223 GLU cc_start: 0.7020 (OUTLIER) cc_final: 0.6697 (mp0) REVERT: A 250 GLU cc_start: 0.7112 (mt-10) cc_final: 0.6693 (mt-10) REVERT: A 283 MET cc_start: 0.8544 (OUTLIER) cc_final: 0.8132 (mtt) REVERT: A 327 GLU cc_start: 0.7380 (mp0) cc_final: 0.6827 (mp0) REVERT: A 392 LYS cc_start: 0.8146 (mmtm) cc_final: 0.7750 (mmpt) REVERT: A 396 LYS cc_start: 0.8082 (mttm) cc_final: 0.7663 (mttm) REVERT: A 515 GLU cc_start: 0.6425 (tm-30) cc_final: 0.6014 (tm-30) REVERT: A 520 LEU cc_start: 0.8091 (tt) cc_final: 0.7770 (tt) REVERT: A 562 ASP cc_start: 0.6855 (p0) cc_final: 0.6308 (p0) REVERT: A 585 GLU cc_start: 0.6923 (mp0) cc_final: 0.6239 (pm20) REVERT: A 594 MET cc_start: 0.6674 (OUTLIER) cc_final: 0.6420 (mmm) REVERT: F 58 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6390 (mt-10) REVERT: F 88 MET cc_start: 0.8285 (OUTLIER) cc_final: 0.7417 (ttp) REVERT: F 115 LYS cc_start: 0.8229 (tttt) cc_final: 0.7741 (tttm) REVERT: F 128 LYS cc_start: 0.8063 (mttp) cc_final: 0.7835 (mttm) REVERT: E 20 LYS cc_start: 0.7485 (mmmt) cc_final: 0.7246 (mmtp) REVERT: E 95 LYS cc_start: 0.7753 (mppt) cc_final: 0.7430 (mmtt) REVERT: E 140 LYS cc_start: 0.7829 (mttp) cc_final: 0.7585 (mmtp) REVERT: E 166 GLU cc_start: 0.6464 (tp30) cc_final: 0.6083 (tp30) REVERT: E 259 LYS cc_start: 0.7033 (ttpt) cc_final: 0.6650 (ttpp) REVERT: E 278 LYS cc_start: 0.7719 (mtpt) cc_final: 0.7034 (mptt) REVERT: E 280 LYS cc_start: 0.7044 (mtpm) cc_final: 0.6500 (mtmm) REVERT: E 286 MET cc_start: 0.7627 (mtt) cc_final: 0.7362 (mtt) REVERT: E 370 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.6929 (tp30) REVERT: E 381 MET cc_start: 0.8026 (mmm) cc_final: 0.7811 (mmp) REVERT: C 12 ASP cc_start: 0.6992 (m-30) cc_final: 0.6569 (m-30) REVERT: C 13 LYS cc_start: 0.7032 (tttp) cc_final: 0.6677 (tmmt) REVERT: C 31 GLN cc_start: 0.6819 (mm-40) cc_final: 0.6539 (mm-40) REVERT: C 143 ASP cc_start: 0.6377 (p0) cc_final: 0.6111 (p0) REVERT: C 167 PHE cc_start: 0.7757 (m-80) cc_final: 0.7492 (m-80) REVERT: C 186 ARG cc_start: 0.7301 (ttp80) cc_final: 0.6982 (ttp80) REVERT: B 3 GLU cc_start: 0.6755 (mt-10) cc_final: 0.6509 (mt-10) REVERT: B 28 GLU cc_start: 0.6951 (OUTLIER) cc_final: 0.6483 (pt0) REVERT: B 69 GLU cc_start: 0.6269 (mt-10) cc_final: 0.5890 (mm-30) REVERT: B 97 ASP cc_start: 0.6196 (t0) cc_final: 0.5943 (m-30) REVERT: B 100 ARG cc_start: 0.6611 (ttm-80) cc_final: 0.6169 (ttm110) REVERT: B 150 LYS cc_start: 0.7593 (mmmt) cc_final: 0.7184 (mmmm) REVERT: B 225 GLU cc_start: 0.6821 (tt0) cc_final: 0.6493 (tt0) REVERT: B 229 ASP cc_start: 0.6871 (m-30) cc_final: 0.6648 (m-30) REVERT: B 248 GLU cc_start: 0.6832 (OUTLIER) cc_final: 0.6162 (mt-10) REVERT: D 29 SER cc_start: 0.7914 (p) cc_final: 0.7687 (t) REVERT: D 66 LEU cc_start: 0.8117 (OUTLIER) cc_final: 0.7875 (mm) REVERT: D 87 ASP cc_start: 0.7137 (m-30) cc_final: 0.6641 (m-30) REVERT: D 94 LYS cc_start: 0.7958 (tppp) cc_final: 0.7644 (tppt) REVERT: D 98 ASP cc_start: 0.6850 (m-30) cc_final: 0.6501 (m-30) REVERT: D 139 ARG cc_start: 0.7436 (OUTLIER) cc_final: 0.7142 (tpp-160) REVERT: D 205 ARG cc_start: 0.7416 (ptm160) cc_final: 0.6954 (ptt90) REVERT: D 218 ARG cc_start: 0.7782 (ttt180) cc_final: 0.7482 (mtm-85) REVERT: D 223 THR cc_start: 0.7552 (p) cc_final: 0.7279 (p) REVERT: D 238 GLU cc_start: 0.6895 (mt-10) cc_final: 0.6466 (mm-30) REVERT: D 251 ASN cc_start: 0.7154 (t0) cc_final: 0.6546 (p0) REVERT: D 261 GLU cc_start: 0.7112 (OUTLIER) cc_final: 0.6907 (tm-30) REVERT: D 262 ASN cc_start: 0.7514 (m110) cc_final: 0.7022 (m-40) REVERT: D 275 ASP cc_start: 0.7275 (p0) cc_final: 0.7050 (p0) REVERT: D 278 LYS cc_start: 0.8013 (OUTLIER) cc_final: 0.7641 (mttp) REVERT: D 373 ASN cc_start: 0.6539 (m110) cc_final: 0.6265 (m-40) REVERT: D 386 ILE cc_start: 0.7315 (mm) cc_final: 0.7069 (tp) REVERT: D 472 GLN cc_start: 0.6898 (mm110) cc_final: 0.6584 (mm110) REVERT: D 482 GLU cc_start: 0.6952 (OUTLIER) cc_final: 0.6718 (mt-10) REVERT: I 75 ARG cc_start: 0.7224 (OUTLIER) cc_final: 0.6767 (mtm180) REVERT: I 106 LYS cc_start: 0.8318 (OUTLIER) cc_final: 0.7469 (ptpp) REVERT: I 243 ILE cc_start: 0.8623 (tt) cc_final: 0.8335 (tt) REVERT: G 7 LYS cc_start: 0.7862 (tttm) cc_final: 0.7099 (ttpp) REVERT: G 8 ASN cc_start: 0.7480 (t0) cc_final: 0.6819 (p0) REVERT: G 15 ILE cc_start: 0.8104 (OUTLIER) cc_final: 0.7848 (mt) REVERT: G 31 LYS cc_start: 0.7221 (mtmm) cc_final: 0.6612 (mmtp) REVERT: G 152 ASN cc_start: 0.7528 (OUTLIER) cc_final: 0.7177 (t160) REVERT: G 176 ASN cc_start: 0.8286 (t0) cc_final: 0.7959 (t0) REVERT: G 223 GLU cc_start: 0.6300 (mt-10) cc_final: 0.5891 (mm-30) REVERT: G 260 TYR cc_start: 0.8199 (m-80) cc_final: 0.7428 (m-80) REVERT: G 266 PHE cc_start: 0.7690 (OUTLIER) cc_final: 0.6864 (m-80) REVERT: G 310 ASP cc_start: 0.7969 (p0) cc_final: 0.7736 (p0) REVERT: G 313 GLN cc_start: 0.7334 (OUTLIER) cc_final: 0.5755 (tp40) REVERT: G 382 LEU cc_start: 0.7089 (OUTLIER) cc_final: 0.6643 (mm) REVERT: G 449 ARG cc_start: 0.7317 (OUTLIER) cc_final: 0.6910 (mtp85) REVERT: G 512 GLU cc_start: 0.7353 (mm-30) cc_final: 0.6919 (mp0) REVERT: G 564 ARG cc_start: 0.7221 (ttm170) cc_final: 0.6483 (ttm110) REVERT: J 9 MET cc_start: 0.8407 (tpp) cc_final: 0.7576 (ttm) REVERT: J 112 GLU cc_start: 0.6448 (mm-30) cc_final: 0.6117 (tp30) REVERT: K 96 LYS cc_start: 0.8229 (mtpt) cc_final: 0.7947 (mtmt) REVERT: K 137 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.6563 (mmp-170) REVERT: K 273 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7517 (pp20) REVERT: H 33 GLU cc_start: 0.7134 (OUTLIER) cc_final: 0.6686 (pm20) REVERT: H 58 ARG cc_start: 0.7843 (OUTLIER) cc_final: 0.6757 (ptm-80) REVERT: H 86 LYS cc_start: 0.7887 (OUTLIER) cc_final: 0.7636 (ttmt) REVERT: H 148 ASP cc_start: 0.6748 (OUTLIER) cc_final: 0.6399 (m-30) REVERT: H 198 ASN cc_start: 0.7847 (t0) cc_final: 0.7549 (t0) REVERT: H 260 MET cc_start: 0.8548 (OUTLIER) cc_final: 0.6489 (mpm) REVERT: H 332 SER cc_start: 0.8600 (t) cc_final: 0.8267 (p) REVERT: H 341 GLU cc_start: 0.7717 (tt0) cc_final: 0.7020 (mt-10) REVERT: H 362 LYS cc_start: 0.7725 (mttt) cc_final: 0.7447 (mmtt) REVERT: a 27 ASP cc_start: 0.6783 (OUTLIER) cc_final: 0.6540 (m-30) REVERT: a 46 GLN cc_start: 0.7467 (mm-40) cc_final: 0.7146 (mm110) REVERT: a 54 GLN cc_start: 0.7910 (OUTLIER) cc_final: 0.6184 (mp10) REVERT: a 88 LYS cc_start: 0.7794 (ttmt) cc_final: 0.7366 (ttmt) REVERT: a 135 LYS cc_start: 0.8235 (mttp) cc_final: 0.7937 (mttp) REVERT: a 160 MET cc_start: 0.8141 (mtp) cc_final: 0.7916 (mtm) REVERT: a 172 LYS cc_start: 0.7313 (tttt) cc_final: 0.6741 (tppt) REVERT: a 217 GLU cc_start: 0.6545 (tp30) cc_final: 0.6332 (mm-30) REVERT: a 226 LYS cc_start: 0.7839 (ttpp) cc_final: 0.7011 (ttpp) REVERT: a 250 GLU cc_start: 0.7062 (mt-10) cc_final: 0.6666 (mt-10) REVERT: a 283 MET cc_start: 0.8533 (OUTLIER) cc_final: 0.8189 (mtt) REVERT: a 327 GLU cc_start: 0.7387 (mp0) cc_final: 0.6818 (mp0) REVERT: a 396 LYS cc_start: 0.8065 (mttm) cc_final: 0.7632 (mttm) REVERT: a 515 GLU cc_start: 0.6359 (tm-30) cc_final: 0.5791 (tm-30) REVERT: a 562 ASP cc_start: 0.6932 (p0) cc_final: 0.6462 (p0) REVERT: a 594 MET cc_start: 0.6469 (ttp) cc_final: 0.6085 (tmm) REVERT: f 12 ILE cc_start: 0.8536 (mt) cc_final: 0.8282 (mm) REVERT: f 58 GLU cc_start: 0.6769 (mm-30) cc_final: 0.6336 (mm-30) REVERT: f 115 LYS cc_start: 0.8161 (tttt) cc_final: 0.7737 (tttm) REVERT: f 128 LYS cc_start: 0.7935 (mttp) cc_final: 0.7647 (mttm) REVERT: e 7 MET cc_start: 0.7976 (OUTLIER) cc_final: 0.7215 (mtt) REVERT: e 18 GLN cc_start: 0.7923 (OUTLIER) cc_final: 0.6450 (tm-30) REVERT: e 20 LYS cc_start: 0.7327 (mmmt) cc_final: 0.7065 (mmtp) REVERT: e 92 LYS cc_start: 0.7253 (mttm) cc_final: 0.6993 (mttp) REVERT: e 95 LYS cc_start: 0.7620 (mppt) cc_final: 0.7238 (mmtp) REVERT: e 140 LYS cc_start: 0.7817 (mttp) cc_final: 0.7500 (mmtp) REVERT: e 145 LYS cc_start: 0.7409 (mmmt) cc_final: 0.6847 (mptm) REVERT: e 256 LYS cc_start: 0.7792 (mtpt) cc_final: 0.7271 (mmpt) REVERT: e 259 LYS cc_start: 0.6947 (ttpt) cc_final: 0.6658 (ttpp) REVERT: e 278 LYS cc_start: 0.7545 (mtpt) cc_final: 0.7013 (mptt) REVERT: e 280 LYS cc_start: 0.7209 (mtpm) cc_final: 0.6696 (mtmm) REVERT: e 282 ARG cc_start: 0.7602 (ttm170) cc_final: 0.7106 (ttm170) REVERT: c 12 ASP cc_start: 0.6951 (m-30) cc_final: 0.6583 (m-30) REVERT: c 13 LYS cc_start: 0.7031 (tttp) cc_final: 0.6663 (tmmt) REVERT: c 14 LYS cc_start: 0.7202 (tttp) cc_final: 0.6786 (tttt) REVERT: c 31 GLN cc_start: 0.6978 (mm-40) cc_final: 0.6720 (mm-40) REVERT: c 117 LYS cc_start: 0.7872 (mtmt) cc_final: 0.7648 (mttp) REVERT: c 143 ASP cc_start: 0.6396 (p0) cc_final: 0.6125 (p0) REVERT: c 157 ASP cc_start: 0.7594 (m-30) cc_final: 0.7347 (m-30) REVERT: c 166 GLU cc_start: 0.6578 (pm20) cc_final: 0.6259 (pm20) REVERT: c 173 LYS cc_start: 0.7765 (ttmm) cc_final: 0.7490 (tppp) REVERT: c 186 ARG cc_start: 0.7354 (ttp80) cc_final: 0.7053 (ttp80) REVERT: b 28 GLU cc_start: 0.7014 (OUTLIER) cc_final: 0.6600 (pt0) REVERT: b 69 GLU cc_start: 0.6370 (mt-10) cc_final: 0.6105 (mm-30) REVERT: b 150 LYS cc_start: 0.7492 (mmmt) cc_final: 0.7281 (mmmm) REVERT: b 225 GLU cc_start: 0.6886 (tt0) cc_final: 0.6535 (tt0) REVERT: d 29 SER cc_start: 0.8024 (p) cc_final: 0.7672 (t) REVERT: d 66 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7918 (mm) REVERT: d 87 ASP cc_start: 0.7405 (m-30) cc_final: 0.6881 (m-30) REVERT: d 97 TYR cc_start: 0.7295 (t80) cc_final: 0.6847 (t80) REVERT: d 223 THR cc_start: 0.7668 (p) cc_final: 0.7377 (p) REVERT: d 251 ASN cc_start: 0.7161 (OUTLIER) cc_final: 0.6312 (p0) REVERT: d 275 ASP cc_start: 0.7200 (p0) cc_final: 0.6905 (p0) REVERT: d 278 LYS cc_start: 0.8066 (OUTLIER) cc_final: 0.7452 (mttm) REVERT: d 341 CYS cc_start: 0.7154 (m) cc_final: 0.6694 (t) REVERT: d 360 GLU cc_start: 0.7015 (mm-30) cc_final: 0.6763 (mp0) REVERT: d 367 LYS cc_start: 0.7894 (ttpt) cc_final: 0.7665 (ttpp) REVERT: d 377 TRP cc_start: 0.7546 (p-90) cc_final: 0.7149 (p-90) REVERT: d 386 ILE cc_start: 0.7395 (mm) cc_final: 0.6986 (tp) REVERT: d 387 ASN cc_start: 0.7334 (m110) cc_final: 0.6719 (m110) REVERT: d 555 PHE cc_start: 0.7449 (m-80) cc_final: 0.7163 (m-80) REVERT: i 75 ARG cc_start: 0.7255 (OUTLIER) cc_final: 0.6839 (mtp-110) REVERT: i 77 LYS cc_start: 0.8164 (OUTLIER) cc_final: 0.7597 (ptmt) REVERT: i 106 LYS cc_start: 0.7987 (pmtt) cc_final: 0.7667 (pmtt) REVERT: i 174 GLU cc_start: 0.7652 (mm-30) cc_final: 0.7265 (mt-10) REVERT: i 252 LYS cc_start: 0.6879 (tttp) cc_final: 0.6502 (tttm) REVERT: g 7 LYS cc_start: 0.7833 (tttm) cc_final: 0.7148 (ttpp) REVERT: g 8 ASN cc_start: 0.7378 (t0) cc_final: 0.6936 (p0) REVERT: g 31 LYS cc_start: 0.7376 (mtmm) cc_final: 0.6799 (mmtt) REVERT: g 95 GLU cc_start: 0.7812 (mp0) cc_final: 0.7120 (mp0) REVERT: g 152 ASN cc_start: 0.7647 (OUTLIER) cc_final: 0.7331 (t160) REVERT: g 243 ASN cc_start: 0.7885 (m-40) cc_final: 0.7500 (m110) REVERT: g 248 LYS cc_start: 0.6873 (mttt) cc_final: 0.6353 (mmpt) REVERT: g 252 ASP cc_start: 0.6753 (m-30) cc_final: 0.6542 (m-30) REVERT: g 348 GLU cc_start: 0.6873 (OUTLIER) cc_final: 0.6377 (mt-10) REVERT: g 382 LEU cc_start: 0.7267 (OUTLIER) cc_final: 0.6774 (mm) REVERT: g 410 GLU cc_start: 0.6653 (pm20) cc_final: 0.6411 (pm20) REVERT: g 449 ARG cc_start: 0.7355 (OUTLIER) cc_final: 0.6852 (mtp85) REVERT: g 495 GLN cc_start: 0.7772 (tp-100) cc_final: 0.7383 (mm-40) REVERT: g 503 GLU cc_start: 0.7243 (pt0) cc_final: 0.7007 (tm-30) REVERT: g 512 GLU cc_start: 0.7082 (mm-30) cc_final: 0.6647 (mp0) REVERT: k 129 ASN cc_start: 0.7942 (t0) cc_final: 0.7723 (t0) REVERT: k 273 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7340 (pp20) REVERT: k 358 LYS cc_start: 0.8022 (mmmm) cc_final: 0.7445 (mppt) REVERT: h 22 ILE cc_start: 0.8499 (mm) cc_final: 0.8256 (mm) REVERT: h 33 GLU cc_start: 0.7145 (pt0) cc_final: 0.6674 (pm20) REVERT: h 58 ARG cc_start: 0.7885 (OUTLIER) cc_final: 0.6915 (ptm-80) REVERT: h 59 MET cc_start: 0.7290 (mtt) cc_final: 0.6182 (tpt) REVERT: h 90 MET cc_start: 0.8047 (ttm) cc_final: 0.7762 (ttm) REVERT: h 148 ASP cc_start: 0.6781 (OUTLIER) cc_final: 0.6479 (m-30) REVERT: h 198 ASN cc_start: 0.7806 (t0) cc_final: 0.7557 (t0) REVERT: h 237 LYS cc_start: 0.7586 (tmmt) cc_final: 0.7105 (tttm) REVERT: h 260 MET cc_start: 0.8618 (OUTLIER) cc_final: 0.6632 (mpm) REVERT: h 336 MET cc_start: 0.7416 (mtp) cc_final: 0.6980 (mtp) REVERT: h 362 LYS cc_start: 0.7710 (mttt) cc_final: 0.7447 (mmtt) REVERT: h 408 ILE cc_start: 0.8649 (OUTLIER) cc_final: 0.8255 (mm) outliers start: 319 outliers final: 183 residues processed: 1632 average time/residue: 1.3477 time to fit residues: 2898.1185 Evaluate side-chains 1685 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 1452 time to evaluate : 5.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ASP Chi-restraints excluded: chain A residue 35 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 114 MET Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 522 LYS Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain A residue 536 GLU Chi-restraints excluded: chain A residue 594 MET Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 58 GLU Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 106 MET Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 139 ARG Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 278 LYS Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 482 GLU Chi-restraints excluded: chain D residue 516 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 7 THR Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 93 ASP Chi-restraints excluded: chain I residue 106 LYS Chi-restraints excluded: chain I residue 119 ILE Chi-restraints excluded: chain I residue 134 ASN Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain I residue 257 ILE Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 52 SER Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 72 MET Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 118 THR Chi-restraints excluded: chain G residue 152 ASN Chi-restraints excluded: chain G residue 234 VAL Chi-restraints excluded: chain G residue 266 PHE Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 313 GLN Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 382 LEU Chi-restraints excluded: chain G residue 400 TYR Chi-restraints excluded: chain G residue 444 ILE Chi-restraints excluded: chain G residue 449 ARG Chi-restraints excluded: chain G residue 473 VAL Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 23 ILE Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 39 MET Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 201 VAL Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 11 THR Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 241 ASN Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 347 LYS Chi-restraints excluded: chain K residue 384 LYS Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 33 GLU Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 58 ARG Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 289 THR Chi-restraints excluded: chain H residue 334 VAL Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain a residue 27 ASP Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 197 ASP Chi-restraints excluded: chain a residue 223 GLU Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 361 GLN Chi-restraints excluded: chain a residue 381 THR Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 464 GLU Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 18 GLN Chi-restraints excluded: chain e residue 37 THR Chi-restraints excluded: chain e residue 117 ILE Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 340 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 101 ASP Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 75 ILE Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 255 ASP Chi-restraints excluded: chain b residue 289 THR Chi-restraints excluded: chain d residue 46 GLU Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 88 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 251 ASN Chi-restraints excluded: chain d residue 261 GLU Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 288 LYS Chi-restraints excluded: chain d residue 424 VAL Chi-restraints excluded: chain d residue 433 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 516 TYR Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 22 THR Chi-restraints excluded: chain i residue 75 ARG Chi-restraints excluded: chain i residue 77 LYS Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 89 GLU Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 25 ILE Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 110 TYR Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 152 ASN Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 444 ILE Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain g residue 521 THR Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 32 ASP Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 39 MET Chi-restraints excluded: chain j residue 55 VAL Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 241 ASN Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 275 THR Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 371 VAL Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 58 ARG Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 126 SER Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Chi-restraints excluded: chain h residue 408 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 481 optimal weight: 2.9990 chunk 311 optimal weight: 2.9990 chunk 465 optimal weight: 4.9990 chunk 234 optimal weight: 0.3980 chunk 153 optimal weight: 6.9990 chunk 150 optimal weight: 0.8980 chunk 495 optimal weight: 2.9990 chunk 530 optimal weight: 1.9990 chunk 385 optimal weight: 1.9990 chunk 72 optimal weight: 0.9980 chunk 612 optimal weight: 5.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 102 ASN G 167 ASN ** G 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 90 GLN K 122 GLN ** K 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 243 ASN K 258 ASN ** f 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 183 ASN b 102 ASN d 251 ASN d 435 GLN i 81 GLN i 241 GLN ** g 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 258 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7824 moved from start: 0.2786 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 65652 Z= 0.227 Angle : 0.591 15.163 89246 Z= 0.305 Chirality : 0.047 0.425 9916 Planarity : 0.004 0.051 11360 Dihedral : 10.865 177.863 9325 Min Nonbonded Distance : 1.589 Molprobity Statistics. All-atom Clashscore : 11.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.30 % Favored : 94.70 % Rotamer: Outliers : 4.27 % Allowed : 22.13 % Favored : 73.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.74 (0.09), residues: 8154 helix: 0.36 (0.10), residues: 2932 sheet: -1.02 (0.14), residues: 1320 loop : -0.87 (0.10), residues: 3902 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRP d 527 HIS 0.007 0.001 HIS g 237 PHE 0.032 0.002 PHE D 422 TYR 0.032 0.001 TYR c 45 ARG 0.012 0.001 ARG h 21 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1745 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1454 time to evaluate : 5.486 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 ASP cc_start: 0.6716 (OUTLIER) cc_final: 0.6462 (m-30) REVERT: A 54 GLN cc_start: 0.7829 (OUTLIER) cc_final: 0.5844 (mp10) REVERT: A 80 GLU cc_start: 0.7890 (OUTLIER) cc_final: 0.7643 (tp30) REVERT: A 88 LYS cc_start: 0.7685 (ttmt) cc_final: 0.7363 (ttpt) REVERT: A 140 VAL cc_start: 0.8454 (p) cc_final: 0.8226 (m) REVERT: A 147 GLU cc_start: 0.7068 (tp30) cc_final: 0.6524 (tp30) REVERT: A 160 MET cc_start: 0.8188 (mtp) cc_final: 0.7953 (mtm) REVERT: A 172 LYS cc_start: 0.7143 (tttt) cc_final: 0.6657 (tppt) REVERT: A 209 ASP cc_start: 0.6686 (m-30) cc_final: 0.6385 (m-30) REVERT: A 223 GLU cc_start: 0.7025 (OUTLIER) cc_final: 0.6696 (mp0) REVERT: A 250 GLU cc_start: 0.7081 (mt-10) cc_final: 0.6655 (mt-10) REVERT: A 283 MET cc_start: 0.8503 (OUTLIER) cc_final: 0.8080 (mtt) REVERT: A 327 GLU cc_start: 0.7392 (mp0) cc_final: 0.6827 (mp0) REVERT: A 392 LYS cc_start: 0.8151 (mmtm) cc_final: 0.7772 (mmpt) REVERT: A 396 LYS cc_start: 0.8030 (mttm) cc_final: 0.7622 (mttm) REVERT: A 515 GLU cc_start: 0.6366 (tm-30) cc_final: 0.5970 (tm-30) REVERT: A 520 LEU cc_start: 0.8051 (tt) cc_final: 0.7793 (tt) REVERT: A 562 ASP cc_start: 0.6868 (p0) cc_final: 0.6368 (p0) REVERT: A 585 GLU cc_start: 0.6876 (mp0) cc_final: 0.6213 (pm20) REVERT: F 58 GLU cc_start: 0.7209 (OUTLIER) cc_final: 0.6408 (mt-10) REVERT: F 88 MET cc_start: 0.8238 (OUTLIER) cc_final: 0.7391 (ttp) REVERT: F 115 LYS cc_start: 0.8177 (tttt) cc_final: 0.7732 (tttm) REVERT: F 128 LYS cc_start: 0.8031 (mttp) cc_final: 0.7809 (mttm) REVERT: E 20 LYS cc_start: 0.7490 (mmmt) cc_final: 0.7229 (mmtp) REVERT: E 95 LYS cc_start: 0.7728 (mppt) cc_final: 0.7409 (mmtt) REVERT: E 140 LYS cc_start: 0.7833 (mttp) cc_final: 0.7588 (mmtp) REVERT: E 162 GLN cc_start: 0.7921 (pt0) cc_final: 0.7675 (pt0) REVERT: E 166 GLU cc_start: 0.6428 (tp30) cc_final: 0.6038 (tp30) REVERT: E 259 LYS cc_start: 0.6995 (ttpt) cc_final: 0.6636 (ttpp) REVERT: E 278 LYS cc_start: 0.7674 (mtpt) cc_final: 0.7018 (mptt) REVERT: E 280 LYS cc_start: 0.6975 (mtpm) cc_final: 0.6445 (mtmm) REVERT: E 286 MET cc_start: 0.7558 (mtt) cc_final: 0.7319 (mtt) REVERT: E 289 GLU cc_start: 0.7378 (tp30) cc_final: 0.6891 (mm-30) REVERT: E 370 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.6947 (tp30) REVERT: C 12 ASP cc_start: 0.6968 (m-30) cc_final: 0.6575 (m-30) REVERT: C 13 LYS cc_start: 0.7036 (tttp) cc_final: 0.6683 (tmmt) REVERT: C 31 GLN cc_start: 0.6828 (mm-40) cc_final: 0.6497 (mm110) REVERT: C 34 LEU cc_start: 0.7858 (mp) cc_final: 0.7647 (mt) REVERT: C 143 ASP cc_start: 0.6362 (p0) cc_final: 0.6103 (p0) REVERT: C 166 GLU cc_start: 0.6530 (pm20) cc_final: 0.6272 (pm20) REVERT: C 167 PHE cc_start: 0.7716 (m-80) cc_final: 0.7445 (m-80) REVERT: C 186 ARG cc_start: 0.7285 (ttp80) cc_final: 0.6967 (ttp80) REVERT: B 3 GLU cc_start: 0.6745 (mt-10) cc_final: 0.6513 (mt-10) REVERT: B 28 GLU cc_start: 0.6897 (OUTLIER) cc_final: 0.6476 (pt0) REVERT: B 69 GLU cc_start: 0.6364 (mt-10) cc_final: 0.5844 (mm-30) REVERT: B 97 ASP cc_start: 0.6162 (t0) cc_final: 0.5943 (m-30) REVERT: B 100 ARG cc_start: 0.6616 (ttm-80) cc_final: 0.6155 (ttm110) REVERT: B 150 LYS cc_start: 0.7562 (mmmt) cc_final: 0.7154 (mmmm) REVERT: B 225 GLU cc_start: 0.6825 (tt0) cc_final: 0.6508 (tt0) REVERT: B 229 ASP cc_start: 0.6854 (m-30) cc_final: 0.6648 (m-30) REVERT: B 248 GLU cc_start: 0.6790 (OUTLIER) cc_final: 0.6107 (mt-10) REVERT: D 6 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6681 (pt0) REVERT: D 29 SER cc_start: 0.7933 (p) cc_final: 0.7663 (t) REVERT: D 66 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7816 (mm) REVERT: D 87 ASP cc_start: 0.7131 (m-30) cc_final: 0.6699 (m-30) REVERT: D 98 ASP cc_start: 0.6837 (m-30) cc_final: 0.6483 (m-30) REVERT: D 205 ARG cc_start: 0.7373 (ptm160) cc_final: 0.6948 (ptt90) REVERT: D 223 THR cc_start: 0.7520 (p) cc_final: 0.7257 (p) REVERT: D 238 GLU cc_start: 0.6858 (mt-10) cc_final: 0.6432 (mm-30) REVERT: D 251 ASN cc_start: 0.7201 (t0) cc_final: 0.6516 (p0) REVERT: D 261 GLU cc_start: 0.7100 (OUTLIER) cc_final: 0.6881 (tm-30) REVERT: D 262 ASN cc_start: 0.7394 (m110) cc_final: 0.6957 (m-40) REVERT: D 275 ASP cc_start: 0.7295 (p0) cc_final: 0.7063 (p0) REVERT: D 365 MET cc_start: 0.8247 (tpp) cc_final: 0.7543 (mmm) REVERT: D 373 ASN cc_start: 0.6528 (m110) cc_final: 0.6246 (m-40) REVERT: D 472 GLN cc_start: 0.6883 (mm110) cc_final: 0.6564 (mm110) REVERT: I 75 ARG cc_start: 0.7150 (OUTLIER) cc_final: 0.6745 (mtm180) REVERT: I 243 ILE cc_start: 0.8622 (tt) cc_final: 0.8338 (tt) REVERT: G 7 LYS cc_start: 0.7811 (tttm) cc_final: 0.6990 (ttpp) REVERT: G 8 ASN cc_start: 0.7436 (t0) cc_final: 0.6733 (p0) REVERT: G 15 ILE cc_start: 0.8035 (OUTLIER) cc_final: 0.7778 (mt) REVERT: G 31 LYS cc_start: 0.7185 (mtmm) cc_final: 0.6616 (mmtt) REVERT: G 152 ASN cc_start: 0.7403 (OUTLIER) cc_final: 0.7100 (t160) REVERT: G 176 ASN cc_start: 0.8224 (t0) cc_final: 0.7906 (t0) REVERT: G 223 GLU cc_start: 0.6254 (mt-10) cc_final: 0.5841 (mm-30) REVERT: G 260 TYR cc_start: 0.8159 (m-80) cc_final: 0.7413 (m-80) REVERT: G 266 PHE cc_start: 0.7591 (OUTLIER) cc_final: 0.6745 (m-80) REVERT: G 310 ASP cc_start: 0.7896 (p0) cc_final: 0.7623 (p0) REVERT: G 313 GLN cc_start: 0.7240 (OUTLIER) cc_final: 0.5691 (tp40) REVERT: G 382 LEU cc_start: 0.7080 (OUTLIER) cc_final: 0.6661 (mm) REVERT: G 449 ARG cc_start: 0.7352 (OUTLIER) cc_final: 0.7003 (mtp85) REVERT: G 503 GLU cc_start: 0.7254 (pt0) cc_final: 0.6989 (tm-30) REVERT: G 512 GLU cc_start: 0.7319 (mm-30) cc_final: 0.6884 (mp0) REVERT: G 564 ARG cc_start: 0.7172 (ttm170) cc_final: 0.6438 (ttm110) REVERT: J 112 GLU cc_start: 0.6353 (mm-30) cc_final: 0.6021 (tp30) REVERT: K 137 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.6501 (mtp180) REVERT: K 273 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.7444 (pp20) REVERT: H 33 GLU cc_start: 0.7133 (pt0) cc_final: 0.6702 (pm20) REVERT: H 58 ARG cc_start: 0.7773 (OUTLIER) cc_final: 0.6711 (ptm-80) REVERT: H 86 LYS cc_start: 0.7910 (OUTLIER) cc_final: 0.7680 (ttmt) REVERT: H 148 ASP cc_start: 0.6729 (OUTLIER) cc_final: 0.6365 (m-30) REVERT: H 198 ASN cc_start: 0.7709 (t0) cc_final: 0.7446 (t0) REVERT: H 260 MET cc_start: 0.8509 (OUTLIER) cc_final: 0.6433 (mpm) REVERT: H 341 GLU cc_start: 0.7701 (tt0) cc_final: 0.7044 (mt-10) REVERT: H 362 LYS cc_start: 0.7684 (mttt) cc_final: 0.7438 (mmtt) REVERT: H 433 ARG cc_start: 0.6796 (tpt-90) cc_final: 0.6453 (tpp-160) REVERT: a 27 ASP cc_start: 0.6823 (OUTLIER) cc_final: 0.6575 (m-30) REVERT: a 46 GLN cc_start: 0.7425 (mm-40) cc_final: 0.7103 (mm110) REVERT: a 54 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.6188 (mp10) REVERT: a 88 LYS cc_start: 0.7729 (ttmt) cc_final: 0.7326 (ttmt) REVERT: a 135 LYS cc_start: 0.8228 (mttp) cc_final: 0.7940 (mttp) REVERT: a 160 MET cc_start: 0.8148 (mtp) cc_final: 0.7927 (mtm) REVERT: a 172 LYS cc_start: 0.7251 (tttt) cc_final: 0.6727 (tppt) REVERT: a 217 GLU cc_start: 0.6504 (tp30) cc_final: 0.6289 (mm-30) REVERT: a 250 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6627 (mt-10) REVERT: a 283 MET cc_start: 0.8475 (OUTLIER) cc_final: 0.8140 (mtt) REVERT: a 327 GLU cc_start: 0.7397 (mp0) cc_final: 0.6837 (mp0) REVERT: a 396 LYS cc_start: 0.8039 (mttm) cc_final: 0.7626 (mttm) REVERT: a 515 GLU cc_start: 0.6277 (tm-30) cc_final: 0.5782 (tm-30) REVERT: a 562 ASP cc_start: 0.6937 (p0) cc_final: 0.6400 (p0) REVERT: a 583 MET cc_start: 0.7023 (mmt) cc_final: 0.6657 (mpt) REVERT: a 594 MET cc_start: 0.6456 (ttp) cc_final: 0.6109 (tmm) REVERT: f 12 ILE cc_start: 0.8530 (mt) cc_final: 0.8286 (mm) REVERT: f 58 GLU cc_start: 0.6771 (mm-30) cc_final: 0.6307 (mm-30) REVERT: f 115 LYS cc_start: 0.8222 (tttt) cc_final: 0.7712 (tttm) REVERT: f 121 GLU cc_start: 0.6447 (mm-30) cc_final: 0.6077 (mm-30) REVERT: f 128 LYS cc_start: 0.7905 (mttp) cc_final: 0.7614 (mttm) REVERT: e 7 MET cc_start: 0.7956 (OUTLIER) cc_final: 0.7217 (mtt) REVERT: e 18 GLN cc_start: 0.7942 (OUTLIER) cc_final: 0.6505 (tm-30) REVERT: e 20 LYS cc_start: 0.7243 (mmmt) cc_final: 0.6940 (mttm) REVERT: e 92 LYS cc_start: 0.7157 (mttm) cc_final: 0.6916 (mttp) REVERT: e 95 LYS cc_start: 0.7555 (mppt) cc_final: 0.7247 (mmtp) REVERT: e 140 LYS cc_start: 0.7790 (mttp) cc_final: 0.7471 (mmtp) REVERT: e 145 LYS cc_start: 0.7356 (mmmt) cc_final: 0.6809 (mptm) REVERT: e 256 LYS cc_start: 0.7798 (mtpt) cc_final: 0.7273 (mmpt) REVERT: e 259 LYS cc_start: 0.6956 (ttpt) cc_final: 0.6619 (ttpp) REVERT: e 278 LYS cc_start: 0.7477 (mtpt) cc_final: 0.6859 (mptt) REVERT: e 280 LYS cc_start: 0.7105 (mtpm) cc_final: 0.6617 (mtmm) REVERT: e 282 ARG cc_start: 0.7502 (ttm170) cc_final: 0.6997 (ttm170) REVERT: c 12 ASP cc_start: 0.6938 (m-30) cc_final: 0.6570 (m-30) REVERT: c 13 LYS cc_start: 0.7023 (tttp) cc_final: 0.6668 (tmmt) REVERT: c 14 LYS cc_start: 0.7212 (tttp) cc_final: 0.6809 (tttt) REVERT: c 31 GLN cc_start: 0.6954 (mm-40) cc_final: 0.6717 (mm-40) REVERT: c 117 LYS cc_start: 0.7845 (mtmt) cc_final: 0.7546 (mtmm) REVERT: c 143 ASP cc_start: 0.6386 (p0) cc_final: 0.6125 (p0) REVERT: c 157 ASP cc_start: 0.7556 (m-30) cc_final: 0.7296 (m-30) REVERT: c 166 GLU cc_start: 0.6615 (pm20) cc_final: 0.6256 (pm20) REVERT: c 186 ARG cc_start: 0.7358 (ttp80) cc_final: 0.6994 (ttp80) REVERT: b 28 GLU cc_start: 0.6970 (OUTLIER) cc_final: 0.6534 (pt0) REVERT: b 69 GLU cc_start: 0.6376 (mt-10) cc_final: 0.6092 (mm-30) REVERT: b 96 ASN cc_start: 0.7281 (t0) cc_final: 0.6583 (t0) REVERT: b 187 GLU cc_start: 0.7114 (pt0) cc_final: 0.6640 (pm20) REVERT: b 225 GLU cc_start: 0.6887 (tt0) cc_final: 0.6603 (tt0) REVERT: b 248 GLU cc_start: 0.6803 (OUTLIER) cc_final: 0.6117 (mt-10) REVERT: d 66 LEU cc_start: 0.8280 (OUTLIER) cc_final: 0.7982 (mm) REVERT: d 87 ASP cc_start: 0.7402 (m-30) cc_final: 0.6900 (m-30) REVERT: d 97 TYR cc_start: 0.7338 (t80) cc_final: 0.6867 (t80) REVERT: d 223 THR cc_start: 0.7743 (p) cc_final: 0.7440 (p) REVERT: d 275 ASP cc_start: 0.7218 (p0) cc_final: 0.6930 (p0) REVERT: d 278 LYS cc_start: 0.8004 (OUTLIER) cc_final: 0.7406 (mttm) REVERT: d 341 CYS cc_start: 0.6882 (m) cc_final: 0.6577 (t) REVERT: d 367 LYS cc_start: 0.7910 (ttpt) cc_final: 0.7673 (ttpp) REVERT: d 377 TRP cc_start: 0.7553 (p-90) cc_final: 0.7066 (p-90) REVERT: d 387 ASN cc_start: 0.7311 (m110) cc_final: 0.6811 (m110) REVERT: d 478 HIS cc_start: 0.7822 (m90) cc_final: 0.7592 (m-70) REVERT: d 555 PHE cc_start: 0.7424 (m-80) cc_final: 0.7138 (m-80) REVERT: i 75 ARG cc_start: 0.7250 (ptp-110) cc_final: 0.6793 (mtm180) REVERT: i 106 LYS cc_start: 0.7965 (pmtt) cc_final: 0.7672 (pmtt) REVERT: i 121 MET cc_start: 0.7539 (OUTLIER) cc_final: 0.7231 (ttt) REVERT: i 174 GLU cc_start: 0.7638 (mm-30) cc_final: 0.7244 (mt-10) REVERT: i 252 LYS cc_start: 0.6852 (tttp) cc_final: 0.6501 (tttm) REVERT: g 7 LYS cc_start: 0.7831 (tttm) cc_final: 0.7131 (ttpp) REVERT: g 8 ASN cc_start: 0.7304 (t0) cc_final: 0.6856 (p0) REVERT: g 95 GLU cc_start: 0.7796 (mp0) cc_final: 0.7144 (mp0) REVERT: g 152 ASN cc_start: 0.7473 (OUTLIER) cc_final: 0.7259 (t160) REVERT: g 243 ASN cc_start: 0.7857 (m-40) cc_final: 0.7506 (m110) REVERT: g 348 GLU cc_start: 0.6741 (OUTLIER) cc_final: 0.6233 (mt-10) REVERT: g 382 LEU cc_start: 0.7268 (OUTLIER) cc_final: 0.6811 (mm) REVERT: g 449 ARG cc_start: 0.7333 (OUTLIER) cc_final: 0.6900 (mtp85) REVERT: g 495 GLN cc_start: 0.7781 (tp-100) cc_final: 0.7448 (mm-40) REVERT: g 503 GLU cc_start: 0.7163 (pt0) cc_final: 0.6950 (tm-30) REVERT: g 512 GLU cc_start: 0.7092 (mm-30) cc_final: 0.6588 (mp0) REVERT: k 273 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7249 (pp20) REVERT: k 358 LYS cc_start: 0.7984 (mmmm) cc_final: 0.7411 (mppt) REVERT: h 33 GLU cc_start: 0.7078 (pt0) cc_final: 0.6614 (pm20) REVERT: h 59 MET cc_start: 0.7327 (mtt) cc_final: 0.6228 (tpt) REVERT: h 90 MET cc_start: 0.8114 (ttm) cc_final: 0.7799 (ttm) REVERT: h 148 ASP cc_start: 0.6749 (OUTLIER) cc_final: 0.6456 (m-30) REVERT: h 198 ASN cc_start: 0.7712 (t0) cc_final: 0.7469 (t0) REVERT: h 237 LYS cc_start: 0.7543 (tmmt) cc_final: 0.6952 (tmtt) REVERT: h 260 MET cc_start: 0.8599 (OUTLIER) cc_final: 0.6679 (mpm) REVERT: h 332 SER cc_start: 0.8555 (t) cc_final: 0.8217 (p) REVERT: h 362 LYS cc_start: 0.7715 (mttt) cc_final: 0.7443 (mmtt) outliers start: 291 outliers final: 171 residues processed: 1626 average time/residue: 1.3442 time to fit residues: 2875.0866 Evaluate side-chains 1645 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 1431 time to evaluate : 5.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ASP Chi-restraints excluded: chain A residue 35 THR Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 80 GLU Chi-restraints excluded: chain A residue 223 GLU Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 522 LYS Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 58 GLU Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 106 MET Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 156 GLU Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 6 GLU Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 516 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 75 ARG Chi-restraints excluded: chain I residue 93 ASP Chi-restraints excluded: chain I residue 119 ILE Chi-restraints excluded: chain I residue 134 ASN Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain I residue 257 ILE Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 152 ASN Chi-restraints excluded: chain G residue 266 PHE Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 313 GLN Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 382 LEU Chi-restraints excluded: chain G residue 385 VAL Chi-restraints excluded: chain G residue 400 TYR Chi-restraints excluded: chain G residue 444 ILE Chi-restraints excluded: chain G residue 449 ARG Chi-restraints excluded: chain G residue 473 VAL Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 23 ILE Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 321 ASP Chi-restraints excluded: chain K residue 373 GLU Chi-restraints excluded: chain K residue 384 LYS Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 58 ARG Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain a residue 27 ASP Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 223 GLU Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 464 GLU Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 18 GLN Chi-restraints excluded: chain e residue 61 THR Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 340 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 101 ASP Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 75 ILE Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 143 THR Chi-restraints excluded: chain b residue 198 CYS Chi-restraints excluded: chain b residue 248 GLU Chi-restraints excluded: chain b residue 289 THR Chi-restraints excluded: chain d residue 46 GLU Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 261 GLU Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 288 LYS Chi-restraints excluded: chain d residue 424 VAL Chi-restraints excluded: chain d residue 433 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 516 TYR Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 121 MET Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 262 ILE Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 89 GLU Chi-restraints excluded: chain l residue 91 ASN Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain l residue 132 ASP Chi-restraints excluded: chain g residue 25 ILE Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 110 TYR Chi-restraints excluded: chain g residue 116 THR Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 152 ASN Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 298 MET Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 55 VAL Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain j residue 110 THR Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 35 ASP Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 258 ASN Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 275 THR Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 371 VAL Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Chi-restraints excluded: chain h residue 389 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 708 optimal weight: 5.9990 chunk 746 optimal weight: 0.2980 chunk 680 optimal weight: 3.9990 chunk 725 optimal weight: 0.9990 chunk 745 optimal weight: 4.9990 chunk 436 optimal weight: 1.9990 chunk 316 optimal weight: 6.9990 chunk 569 optimal weight: 4.9990 chunk 222 optimal weight: 0.9980 chunk 655 optimal weight: 0.5980 chunk 686 optimal weight: 6.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN ** F 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 14 ASN B 102 ASN B 136 GLN ** G 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 333 ASN ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 243 ASN ** H 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 44 GLN ** f 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 183 ASN b 102 ASN d 435 GLN i 81 GLN ** g 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 368 GLN ** g 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 258 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7811 moved from start: 0.2851 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 65652 Z= 0.204 Angle : 0.586 15.309 89246 Z= 0.301 Chirality : 0.046 0.427 9916 Planarity : 0.004 0.049 11360 Dihedral : 10.822 179.709 9321 Min Nonbonded Distance : 1.594 Molprobity Statistics. All-atom Clashscore : 11.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.54 % Favored : 94.46 % Rotamer: Outliers : 3.96 % Allowed : 22.56 % Favored : 73.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.63 (0.09), residues: 8154 helix: 0.46 (0.10), residues: 2928 sheet: -0.94 (0.14), residues: 1324 loop : -0.82 (0.10), residues: 3902 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP d 527 HIS 0.007 0.001 HIS g 276 PHE 0.032 0.001 PHE d 422 TYR 0.031 0.001 TYR c 45 ARG 0.013 0.000 ARG H 21 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1729 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 1459 time to evaluate : 5.471 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: A 27 ASP cc_start: 0.6709 (OUTLIER) cc_final: 0.6462 (m-30) REVERT: A 54 GLN cc_start: 0.7795 (OUTLIER) cc_final: 0.5852 (mp10) REVERT: A 88 LYS cc_start: 0.7622 (ttmt) cc_final: 0.7349 (ttpt) REVERT: A 147 GLU cc_start: 0.7054 (tp30) cc_final: 0.6512 (tp30) REVERT: A 160 MET cc_start: 0.8185 (mtp) cc_final: 0.7929 (mtm) REVERT: A 172 LYS cc_start: 0.7126 (tttt) cc_final: 0.6663 (tppt) REVERT: A 209 ASP cc_start: 0.6670 (m-30) cc_final: 0.6361 (m-30) REVERT: A 223 GLU cc_start: 0.6975 (mm-30) cc_final: 0.6613 (mp0) REVERT: A 250 GLU cc_start: 0.7061 (mt-10) cc_final: 0.6643 (mt-10) REVERT: A 283 MET cc_start: 0.8473 (OUTLIER) cc_final: 0.8152 (mtt) REVERT: A 327 GLU cc_start: 0.7377 (mp0) cc_final: 0.6814 (mp0) REVERT: A 392 LYS cc_start: 0.8160 (mmtm) cc_final: 0.7773 (mmpt) REVERT: A 396 LYS cc_start: 0.8042 (mttm) cc_final: 0.7635 (mttm) REVERT: A 515 GLU cc_start: 0.6423 (tm-30) cc_final: 0.6008 (tm-30) REVERT: A 520 LEU cc_start: 0.8057 (tt) cc_final: 0.7725 (tt) REVERT: A 521 ARG cc_start: 0.8207 (ptt90) cc_final: 0.7970 (ptm-80) REVERT: A 562 ASP cc_start: 0.6837 (p0) cc_final: 0.6346 (p0) REVERT: A 585 GLU cc_start: 0.6862 (mp0) cc_final: 0.6227 (pm20) REVERT: F 88 MET cc_start: 0.8227 (OUTLIER) cc_final: 0.7378 (ttp) REVERT: F 115 LYS cc_start: 0.8169 (tttt) cc_final: 0.7723 (tttm) REVERT: F 128 LYS cc_start: 0.8009 (mttp) cc_final: 0.7782 (mttm) REVERT: E 20 LYS cc_start: 0.7481 (mmmt) cc_final: 0.7214 (mmtp) REVERT: E 95 LYS cc_start: 0.7698 (mppt) cc_final: 0.7379 (mmtt) REVERT: E 140 LYS cc_start: 0.7820 (mttp) cc_final: 0.7564 (mmtp) REVERT: E 162 GLN cc_start: 0.7905 (pt0) cc_final: 0.7659 (pt0) REVERT: E 166 GLU cc_start: 0.6391 (tp30) cc_final: 0.5993 (tp30) REVERT: E 259 LYS cc_start: 0.6972 (ttpt) cc_final: 0.6609 (ttpp) REVERT: E 278 LYS cc_start: 0.7666 (mtpt) cc_final: 0.7031 (mptt) REVERT: E 280 LYS cc_start: 0.6952 (mtpm) cc_final: 0.6444 (mtmm) REVERT: E 286 MET cc_start: 0.7542 (mtt) cc_final: 0.7315 (mtt) REVERT: E 289 GLU cc_start: 0.7363 (tp30) cc_final: 0.6896 (mm-30) REVERT: E 370 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.6945 (tp30) REVERT: C 12 ASP cc_start: 0.6975 (m-30) cc_final: 0.6536 (m-30) REVERT: C 13 LYS cc_start: 0.7039 (tttp) cc_final: 0.6687 (tmmt) REVERT: C 31 GLN cc_start: 0.6814 (mm-40) cc_final: 0.6545 (mm-40) REVERT: C 143 ASP cc_start: 0.6358 (p0) cc_final: 0.6088 (p0) REVERT: C 167 PHE cc_start: 0.7675 (m-80) cc_final: 0.7454 (m-80) REVERT: C 186 ARG cc_start: 0.7283 (ttp80) cc_final: 0.6958 (ttp80) REVERT: B 3 GLU cc_start: 0.6748 (mt-10) cc_final: 0.6511 (mt-10) REVERT: B 28 GLU cc_start: 0.6828 (OUTLIER) cc_final: 0.6425 (pt0) REVERT: B 97 ASP cc_start: 0.6163 (t0) cc_final: 0.5731 (m-30) REVERT: B 100 ARG cc_start: 0.6623 (ttm-80) cc_final: 0.6150 (ttm110) REVERT: B 101 ASP cc_start: 0.6494 (m-30) cc_final: 0.6261 (m-30) REVERT: B 129 ASP cc_start: 0.7365 (t0) cc_final: 0.7029 (t0) REVERT: B 150 LYS cc_start: 0.7567 (mmmt) cc_final: 0.7168 (mmmm) REVERT: B 224 GLN cc_start: 0.7760 (tt0) cc_final: 0.7520 (tt0) REVERT: B 225 GLU cc_start: 0.6842 (tt0) cc_final: 0.6533 (tt0) REVERT: B 229 ASP cc_start: 0.6860 (m-30) cc_final: 0.6657 (m-30) REVERT: B 248 GLU cc_start: 0.6801 (OUTLIER) cc_final: 0.6145 (mt-10) REVERT: D 66 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7815 (mm) REVERT: D 98 ASP cc_start: 0.6826 (m-30) cc_final: 0.6470 (m-30) REVERT: D 205 ARG cc_start: 0.7359 (ptm160) cc_final: 0.6927 (ptt90) REVERT: D 223 THR cc_start: 0.7541 (p) cc_final: 0.7278 (p) REVERT: D 238 GLU cc_start: 0.6841 (mt-10) cc_final: 0.6429 (mm-30) REVERT: D 251 ASN cc_start: 0.7212 (t0) cc_final: 0.6536 (p0) REVERT: D 261 GLU cc_start: 0.7072 (OUTLIER) cc_final: 0.6855 (tm-30) REVERT: D 262 ASN cc_start: 0.7288 (m110) cc_final: 0.6862 (m-40) REVERT: D 275 ASP cc_start: 0.7258 (p0) cc_final: 0.7040 (p0) REVERT: D 365 MET cc_start: 0.8197 (tpp) cc_final: 0.7537 (mmm) REVERT: D 373 ASN cc_start: 0.6483 (m110) cc_final: 0.6157 (t0) REVERT: D 472 GLN cc_start: 0.6885 (mm110) cc_final: 0.6530 (mm110) REVERT: D 482 GLU cc_start: 0.6851 (mt-10) cc_final: 0.6543 (mt-10) REVERT: I 75 ARG cc_start: 0.7060 (ptp-110) cc_final: 0.6724 (mtm180) REVERT: I 243 ILE cc_start: 0.8611 (tt) cc_final: 0.8315 (tt) REVERT: L 102 TYR cc_start: 0.8603 (m-80) cc_final: 0.7905 (m-80) REVERT: G 7 LYS cc_start: 0.7780 (tttm) cc_final: 0.6902 (ttpp) REVERT: G 8 ASN cc_start: 0.7399 (t0) cc_final: 0.6780 (p0) REVERT: G 15 ILE cc_start: 0.8005 (OUTLIER) cc_final: 0.7728 (mt) REVERT: G 31 LYS cc_start: 0.7145 (mtmm) cc_final: 0.6549 (mmtp) REVERT: G 152 ASN cc_start: 0.7347 (OUTLIER) cc_final: 0.7068 (t160) REVERT: G 223 GLU cc_start: 0.6259 (mt-10) cc_final: 0.5874 (mm-30) REVERT: G 260 TYR cc_start: 0.8104 (m-80) cc_final: 0.7412 (m-80) REVERT: G 266 PHE cc_start: 0.7532 (OUTLIER) cc_final: 0.6587 (m-80) REVERT: G 310 ASP cc_start: 0.7990 (p0) cc_final: 0.7644 (p0) REVERT: G 313 GLN cc_start: 0.7225 (OUTLIER) cc_final: 0.5635 (tp40) REVERT: G 382 LEU cc_start: 0.7073 (OUTLIER) cc_final: 0.6651 (mm) REVERT: G 449 ARG cc_start: 0.7348 (OUTLIER) cc_final: 0.7009 (mtp85) REVERT: G 503 GLU cc_start: 0.7175 (pt0) cc_final: 0.6973 (tm-30) REVERT: G 512 GLU cc_start: 0.7291 (mm-30) cc_final: 0.6936 (mp0) REVERT: G 564 ARG cc_start: 0.7136 (ttm170) cc_final: 0.6540 (ttm-80) REVERT: J 112 GLU cc_start: 0.6250 (mm-30) cc_final: 0.5947 (tp30) REVERT: M 200 LYS cc_start: 0.8328 (mttt) cc_final: 0.8068 (mtpm) REVERT: K 137 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.6318 (mtp180) REVERT: K 273 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7432 (pp20) REVERT: H 33 GLU cc_start: 0.7084 (pt0) cc_final: 0.6688 (pm20) REVERT: H 58 ARG cc_start: 0.7741 (OUTLIER) cc_final: 0.6604 (ptm-80) REVERT: H 86 LYS cc_start: 0.7920 (OUTLIER) cc_final: 0.7688 (ttmt) REVERT: H 148 ASP cc_start: 0.6719 (OUTLIER) cc_final: 0.6350 (m-30) REVERT: H 198 ASN cc_start: 0.7634 (t0) cc_final: 0.7399 (t0) REVERT: H 237 LYS cc_start: 0.7511 (tmtm) cc_final: 0.7260 (tmtm) REVERT: H 260 MET cc_start: 0.8506 (OUTLIER) cc_final: 0.6388 (mpm) REVERT: H 336 MET cc_start: 0.6935 (mtm) cc_final: 0.6573 (mtp) REVERT: H 341 GLU cc_start: 0.7715 (tt0) cc_final: 0.7010 (mt-10) REVERT: H 362 LYS cc_start: 0.7684 (mttt) cc_final: 0.7458 (mmtt) REVERT: a 27 ASP cc_start: 0.6828 (OUTLIER) cc_final: 0.6586 (m-30) REVERT: a 46 GLN cc_start: 0.7435 (mm-40) cc_final: 0.7097 (mm110) REVERT: a 54 GLN cc_start: 0.7850 (OUTLIER) cc_final: 0.6236 (mp10) REVERT: a 88 LYS cc_start: 0.7698 (ttmt) cc_final: 0.7307 (ttmt) REVERT: a 135 LYS cc_start: 0.8221 (mttp) cc_final: 0.7934 (mttp) REVERT: a 160 MET cc_start: 0.8147 (mtp) cc_final: 0.7924 (mtm) REVERT: a 172 LYS cc_start: 0.7250 (tttt) cc_final: 0.6733 (tppt) REVERT: a 217 GLU cc_start: 0.6494 (tp30) cc_final: 0.6282 (mm-30) REVERT: a 250 GLU cc_start: 0.7027 (mt-10) cc_final: 0.6612 (mt-10) REVERT: a 283 MET cc_start: 0.8443 (OUTLIER) cc_final: 0.8116 (mtt) REVERT: a 327 GLU cc_start: 0.7402 (mp0) cc_final: 0.6838 (mp0) REVERT: a 396 LYS cc_start: 0.8003 (mttm) cc_final: 0.7597 (mttm) REVERT: a 515 GLU cc_start: 0.6241 (tm-30) cc_final: 0.5762 (tm-30) REVERT: a 562 ASP cc_start: 0.6901 (p0) cc_final: 0.6402 (p0) REVERT: a 594 MET cc_start: 0.6488 (ttp) cc_final: 0.6088 (tmm) REVERT: f 12 ILE cc_start: 0.8533 (mt) cc_final: 0.8293 (mm) REVERT: f 58 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6325 (mm-30) REVERT: f 115 LYS cc_start: 0.8190 (tttt) cc_final: 0.7589 (tttm) REVERT: f 128 LYS cc_start: 0.7929 (mttp) cc_final: 0.7603 (mttm) REVERT: e 7 MET cc_start: 0.7926 (OUTLIER) cc_final: 0.6557 (mtm) REVERT: e 20 LYS cc_start: 0.7254 (mmmt) cc_final: 0.6922 (mttm) REVERT: e 92 LYS cc_start: 0.7133 (mttm) cc_final: 0.6905 (mttp) REVERT: e 95 LYS cc_start: 0.7558 (mppt) cc_final: 0.7257 (mmtp) REVERT: e 140 LYS cc_start: 0.7770 (mttp) cc_final: 0.7455 (mmtp) REVERT: e 145 LYS cc_start: 0.7345 (mmmt) cc_final: 0.6808 (mptm) REVERT: e 256 LYS cc_start: 0.7801 (mtpt) cc_final: 0.7279 (mmpt) REVERT: e 259 LYS cc_start: 0.6946 (ttpt) cc_final: 0.6615 (ttpp) REVERT: e 271 ARG cc_start: 0.6808 (OUTLIER) cc_final: 0.6600 (ptp-170) REVERT: e 274 GLU cc_start: 0.6463 (tm-30) cc_final: 0.6205 (tm-30) REVERT: e 278 LYS cc_start: 0.7560 (mtpt) cc_final: 0.6922 (mptt) REVERT: e 280 LYS cc_start: 0.7090 (mtpm) cc_final: 0.6610 (mtmm) REVERT: e 282 ARG cc_start: 0.7492 (ttm170) cc_final: 0.6964 (ttm170) REVERT: c 12 ASP cc_start: 0.6954 (m-30) cc_final: 0.6537 (m-30) REVERT: c 13 LYS cc_start: 0.7021 (tttp) cc_final: 0.6663 (tmmt) REVERT: c 14 LYS cc_start: 0.7220 (tttp) cc_final: 0.6823 (tttt) REVERT: c 31 GLN cc_start: 0.6952 (mm-40) cc_final: 0.6717 (mm-40) REVERT: c 117 LYS cc_start: 0.7842 (mtmt) cc_final: 0.7531 (mtmm) REVERT: c 143 ASP cc_start: 0.6375 (p0) cc_final: 0.6105 (p0) REVERT: c 157 ASP cc_start: 0.7558 (m-30) cc_final: 0.7305 (m-30) REVERT: c 166 GLU cc_start: 0.6598 (pm20) cc_final: 0.6386 (pm20) REVERT: c 167 PHE cc_start: 0.7788 (m-80) cc_final: 0.7510 (m-80) REVERT: c 186 ARG cc_start: 0.7356 (ttp80) cc_final: 0.6990 (ttp80) REVERT: b 28 GLU cc_start: 0.6980 (OUTLIER) cc_final: 0.6565 (pt0) REVERT: b 69 GLU cc_start: 0.6298 (mt-10) cc_final: 0.6076 (mm-30) REVERT: b 96 ASN cc_start: 0.7280 (t0) cc_final: 0.6589 (t0) REVERT: b 187 GLU cc_start: 0.7139 (pt0) cc_final: 0.6648 (pm20) REVERT: b 225 GLU cc_start: 0.6882 (tt0) cc_final: 0.6583 (tt0) REVERT: b 248 GLU cc_start: 0.6804 (OUTLIER) cc_final: 0.6134 (mt-10) REVERT: d 13 THR cc_start: 0.8398 (OUTLIER) cc_final: 0.8135 (t) REVERT: d 66 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.7994 (mm) REVERT: d 97 TYR cc_start: 0.7334 (t80) cc_final: 0.6865 (t80) REVERT: d 223 THR cc_start: 0.7775 (p) cc_final: 0.7483 (p) REVERT: d 275 ASP cc_start: 0.7184 (p0) cc_final: 0.6886 (p0) REVERT: d 278 LYS cc_start: 0.7895 (OUTLIER) cc_final: 0.7301 (mttm) REVERT: d 341 CYS cc_start: 0.6780 (m) cc_final: 0.6520 (t) REVERT: d 367 LYS cc_start: 0.7908 (ttpt) cc_final: 0.7668 (ttpp) REVERT: d 377 TRP cc_start: 0.7629 (p-90) cc_final: 0.7139 (p-90) REVERT: d 387 ASN cc_start: 0.7254 (m110) cc_final: 0.6850 (m-40) REVERT: d 478 HIS cc_start: 0.7840 (m90) cc_final: 0.7600 (m-70) REVERT: d 555 PHE cc_start: 0.7399 (m-80) cc_final: 0.7132 (m-80) REVERT: i 75 ARG cc_start: 0.7181 (ptp-110) cc_final: 0.6743 (mtm180) REVERT: i 106 LYS cc_start: 0.7955 (pmtt) cc_final: 0.7680 (pmtt) REVERT: i 121 MET cc_start: 0.7539 (OUTLIER) cc_final: 0.7271 (ttt) REVERT: i 174 GLU cc_start: 0.7644 (mm-30) cc_final: 0.7235 (mt-10) REVERT: i 252 LYS cc_start: 0.6836 (tttp) cc_final: 0.6497 (tttm) REVERT: g 7 LYS cc_start: 0.7758 (tttm) cc_final: 0.7090 (ttpp) REVERT: g 8 ASN cc_start: 0.7293 (t0) cc_final: 0.6855 (p0) REVERT: g 243 ASN cc_start: 0.7874 (m-40) cc_final: 0.7537 (m110) REVERT: g 348 GLU cc_start: 0.6684 (OUTLIER) cc_final: 0.6196 (mt-10) REVERT: g 382 LEU cc_start: 0.7213 (OUTLIER) cc_final: 0.6763 (mm) REVERT: g 449 ARG cc_start: 0.7380 (OUTLIER) cc_final: 0.6977 (mtp85) REVERT: g 495 GLN cc_start: 0.7646 (tp-100) cc_final: 0.7301 (mm-40) REVERT: g 512 GLU cc_start: 0.7084 (mm-30) cc_final: 0.6557 (mp0) REVERT: j 132 MET cc_start: 0.7209 (mtp) cc_final: 0.6941 (mtp) REVERT: k 273 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7262 (pp20) REVERT: k 358 LYS cc_start: 0.7984 (mmmm) cc_final: 0.7421 (mppt) REVERT: h 33 GLU cc_start: 0.7100 (pt0) cc_final: 0.6688 (pm20) REVERT: h 58 ARG cc_start: 0.7837 (OUTLIER) cc_final: 0.6876 (ptm-80) REVERT: h 59 MET cc_start: 0.7364 (mtt) cc_final: 0.6268 (tpt) REVERT: h 148 ASP cc_start: 0.6725 (OUTLIER) cc_final: 0.6450 (m-30) REVERT: h 198 ASN cc_start: 0.7619 (t0) cc_final: 0.7361 (t0) REVERT: h 237 LYS cc_start: 0.7531 (tmmt) cc_final: 0.6949 (tmtt) REVERT: h 260 MET cc_start: 0.8623 (OUTLIER) cc_final: 0.6872 (mpm) REVERT: h 362 LYS cc_start: 0.7693 (mttt) cc_final: 0.7435 (mmtt) REVERT: h 408 ILE cc_start: 0.8660 (OUTLIER) cc_final: 0.8278 (mm) outliers start: 270 outliers final: 172 residues processed: 1619 average time/residue: 1.3460 time to fit residues: 2863.4797 Evaluate side-chains 1627 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1415 time to evaluate : 5.312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 27 ASP Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 420 CYS Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 106 MET Chi-restraints excluded: chain E residue 113 LYS Chi-restraints excluded: chain E residue 117 ILE Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 249 LYS Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 75 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 305 THR Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 516 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 119 ILE Chi-restraints excluded: chain I residue 134 ASN Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain I residue 257 ILE Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 15 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 52 SER Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 152 ASN Chi-restraints excluded: chain G residue 266 PHE Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 313 GLN Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 382 LEU Chi-restraints excluded: chain G residue 400 TYR Chi-restraints excluded: chain G residue 449 ARG Chi-restraints excluded: chain G residue 473 VAL Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 267 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 279 GLU Chi-restraints excluded: chain K residue 321 ASP Chi-restraints excluded: chain K residue 373 GLU Chi-restraints excluded: chain K residue 384 LYS Chi-restraints excluded: chain H residue 19 ASP Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 58 ARG Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain a residue 27 ASP Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 381 THR Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 464 GLU Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 117 ILE Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 271 ARG Chi-restraints excluded: chain e residue 340 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain c residue 101 ASP Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 75 ILE Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 143 THR Chi-restraints excluded: chain b residue 198 CYS Chi-restraints excluded: chain b residue 248 GLU Chi-restraints excluded: chain b residue 255 ASP Chi-restraints excluded: chain b residue 289 THR Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 261 GLU Chi-restraints excluded: chain d residue 278 LYS Chi-restraints excluded: chain d residue 288 LYS Chi-restraints excluded: chain d residue 424 VAL Chi-restraints excluded: chain d residue 433 THR Chi-restraints excluded: chain d residue 476 ASP Chi-restraints excluded: chain d residue 516 TYR Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 121 MET Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 262 ILE Chi-restraints excluded: chain i residue 265 LYS Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 89 GLU Chi-restraints excluded: chain l residue 91 ASN Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain g residue 25 ILE Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 110 TYR Chi-restraints excluded: chain g residue 116 THR Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 298 MET Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain g residue 521 THR Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 37 ILE Chi-restraints excluded: chain j residue 55 VAL Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain j residue 110 THR Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 35 ASP Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 258 ASN Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 275 THR Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 371 VAL Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 58 ARG Chi-restraints excluded: chain h residue 66 MET Chi-restraints excluded: chain h residue 120 THR Chi-restraints excluded: chain h residue 126 SER Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Chi-restraints excluded: chain h residue 389 VAL Chi-restraints excluded: chain h residue 408 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 723 optimal weight: 6.9990 chunk 476 optimal weight: 1.9990 chunk 767 optimal weight: 0.9990 chunk 468 optimal weight: 0.0670 chunk 364 optimal weight: 6.9990 chunk 533 optimal weight: 0.9990 chunk 804 optimal weight: 0.9990 chunk 740 optimal weight: 0.8980 chunk 641 optimal weight: 10.0000 chunk 66 optimal weight: 0.9990 chunk 495 optimal weight: 3.9990 overall best weight: 0.7924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN ** F 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 233 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 14 ASN B 102 ASN B 136 GLN D 426 GLN G 167 ASN ** G 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 243 ASN K 258 ASN ** H 325 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 183 ASN b 102 ASN d 435 GLN g 143 GLN ** g 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 368 GLN ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 129 ASN k 258 ASN h 161 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7796 moved from start: 0.2927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 65652 Z= 0.188 Angle : 0.582 15.419 89246 Z= 0.299 Chirality : 0.046 0.415 9916 Planarity : 0.004 0.049 11360 Dihedral : 10.725 177.376 9315 Min Nonbonded Distance : 1.614 Molprobity Statistics. All-atom Clashscore : 11.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.31 % Favored : 94.69 % Rotamer: Outliers : 3.39 % Allowed : 23.58 % Favored : 73.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.54 % 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: -0.54 (0.09), residues: 8154 helix: 0.55 (0.10), residues: 2908 sheet: -0.88 (0.14), residues: 1324 loop : -0.79 (0.10), residues: 3922 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRP d 527 HIS 0.008 0.001 HIS G 276 PHE 0.030 0.001 PHE D 422 TYR 0.028 0.001 TYR c 45 ARG 0.013 0.000 ARG H 21 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16308 Ramachandran restraints generated. 8154 Oldfield, 0 Emsley, 8154 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1669 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 1438 time to evaluate : 5.401 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: A 54 GLN cc_start: 0.7766 (OUTLIER) cc_final: 0.5826 (mp10) REVERT: A 88 LYS cc_start: 0.7570 (ttmt) cc_final: 0.7318 (ttpt) REVERT: A 147 GLU cc_start: 0.7059 (tp30) cc_final: 0.6506 (tp30) REVERT: A 160 MET cc_start: 0.8182 (mtp) cc_final: 0.7931 (mtm) REVERT: A 172 LYS cc_start: 0.7110 (tttt) cc_final: 0.6656 (tppt) REVERT: A 209 ASP cc_start: 0.6657 (m-30) cc_final: 0.6354 (m-30) REVERT: A 250 GLU cc_start: 0.7047 (mt-10) cc_final: 0.6626 (mt-10) REVERT: A 283 MET cc_start: 0.8447 (OUTLIER) cc_final: 0.8085 (mtt) REVERT: A 327 GLU cc_start: 0.7371 (mp0) cc_final: 0.6804 (mp0) REVERT: A 392 LYS cc_start: 0.8176 (mmtm) cc_final: 0.7788 (mmpt) REVERT: A 396 LYS cc_start: 0.8037 (mttm) cc_final: 0.7647 (mttm) REVERT: A 515 GLU cc_start: 0.6406 (tm-30) cc_final: 0.5997 (tm-30) REVERT: A 520 LEU cc_start: 0.8038 (tt) cc_final: 0.7744 (tt) REVERT: A 521 ARG cc_start: 0.8203 (ptt90) cc_final: 0.7993 (ptm-80) REVERT: A 562 ASP cc_start: 0.6771 (p0) cc_final: 0.6229 (p0) REVERT: F 88 MET cc_start: 0.8222 (OUTLIER) cc_final: 0.7388 (ttp) REVERT: F 115 LYS cc_start: 0.8155 (tttt) cc_final: 0.7718 (tttm) REVERT: F 128 LYS cc_start: 0.8004 (mttp) cc_final: 0.7767 (mttm) REVERT: E 20 LYS cc_start: 0.7434 (mmmt) cc_final: 0.7199 (mmtp) REVERT: E 95 LYS cc_start: 0.7698 (mppt) cc_final: 0.7384 (mmtt) REVERT: E 140 LYS cc_start: 0.7853 (mttp) cc_final: 0.7579 (mmtp) REVERT: E 162 GLN cc_start: 0.7890 (pt0) cc_final: 0.7638 (pt0) REVERT: E 166 GLU cc_start: 0.6420 (tp30) cc_final: 0.6017 (tp30) REVERT: E 259 LYS cc_start: 0.6965 (ttpt) cc_final: 0.6561 (ttpp) REVERT: E 278 LYS cc_start: 0.7667 (mtpt) cc_final: 0.7020 (mptt) REVERT: E 280 LYS cc_start: 0.6945 (mtpm) cc_final: 0.6444 (mtmm) REVERT: E 286 MET cc_start: 0.7554 (mtt) cc_final: 0.7340 (mtt) REVERT: E 289 GLU cc_start: 0.7320 (tp30) cc_final: 0.6875 (mm-30) REVERT: E 370 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.6929 (tp30) REVERT: C 12 ASP cc_start: 0.6948 (m-30) cc_final: 0.6511 (m-30) REVERT: C 13 LYS cc_start: 0.7046 (tttp) cc_final: 0.6690 (tmmt) REVERT: C 31 GLN cc_start: 0.6816 (mm-40) cc_final: 0.6533 (mm-40) REVERT: C 143 ASP cc_start: 0.6344 (p0) cc_final: 0.6108 (p0) REVERT: C 157 ASP cc_start: 0.7368 (m-30) cc_final: 0.7152 (m-30) REVERT: C 166 GLU cc_start: 0.6555 (pm20) cc_final: 0.6288 (pm20) REVERT: C 167 PHE cc_start: 0.7669 (m-80) cc_final: 0.7354 (m-80) REVERT: C 186 ARG cc_start: 0.7275 (ttp80) cc_final: 0.6953 (ttp80) REVERT: B 3 GLU cc_start: 0.6744 (mt-10) cc_final: 0.6520 (mt-10) REVERT: B 28 GLU cc_start: 0.6759 (OUTLIER) cc_final: 0.6387 (pt0) REVERT: B 97 ASP cc_start: 0.6227 (t0) cc_final: 0.5786 (m-30) REVERT: B 100 ARG cc_start: 0.6677 (ttm-80) cc_final: 0.6169 (ttm110) REVERT: B 101 ASP cc_start: 0.6501 (m-30) cc_final: 0.6264 (m-30) REVERT: B 129 ASP cc_start: 0.7400 (t0) cc_final: 0.7028 (t0) REVERT: B 150 LYS cc_start: 0.7571 (mmmt) cc_final: 0.7171 (mmmm) REVERT: B 224 GLN cc_start: 0.7740 (tt0) cc_final: 0.7429 (tt0) REVERT: B 225 GLU cc_start: 0.6827 (tt0) cc_final: 0.6530 (tt0) REVERT: B 248 GLU cc_start: 0.6804 (OUTLIER) cc_final: 0.6123 (mt-10) REVERT: D 66 LEU cc_start: 0.8032 (OUTLIER) cc_final: 0.7806 (mm) REVERT: D 98 ASP cc_start: 0.6808 (m-30) cc_final: 0.6462 (m-30) REVERT: D 205 ARG cc_start: 0.7307 (ptm160) cc_final: 0.6873 (ptt90) REVERT: D 223 THR cc_start: 0.7546 (p) cc_final: 0.7289 (p) REVERT: D 238 GLU cc_start: 0.6841 (mt-10) cc_final: 0.6431 (mm-30) REVERT: D 251 ASN cc_start: 0.7212 (t0) cc_final: 0.6549 (p0) REVERT: D 261 GLU cc_start: 0.7047 (OUTLIER) cc_final: 0.6812 (tm-30) REVERT: D 262 ASN cc_start: 0.7246 (m110) cc_final: 0.6817 (m-40) REVERT: D 275 ASP cc_start: 0.7298 (p0) cc_final: 0.7073 (p0) REVERT: D 365 MET cc_start: 0.8152 (tpp) cc_final: 0.7487 (mmm) REVERT: D 472 GLN cc_start: 0.6869 (mm110) cc_final: 0.6538 (mm110) REVERT: D 482 GLU cc_start: 0.6783 (mt-10) cc_final: 0.6526 (mt-10) REVERT: D 521 ARG cc_start: 0.7722 (mmp80) cc_final: 0.7452 (mmp80) REVERT: I 75 ARG cc_start: 0.7045 (ptp-110) cc_final: 0.6719 (mtm180) REVERT: I 243 ILE cc_start: 0.8581 (tt) cc_final: 0.8288 (tt) REVERT: L 102 TYR cc_start: 0.8578 (m-80) cc_final: 0.7931 (m-80) REVERT: G 7 LYS cc_start: 0.7762 (tttm) cc_final: 0.6901 (ttpp) REVERT: G 8 ASN cc_start: 0.7368 (t0) cc_final: 0.6825 (p0) REVERT: G 31 LYS cc_start: 0.7133 (mtmm) cc_final: 0.6550 (mmtt) REVERT: G 152 ASN cc_start: 0.7260 (OUTLIER) cc_final: 0.7028 (t160) REVERT: G 176 ASN cc_start: 0.8161 (t0) cc_final: 0.7846 (t0) REVERT: G 223 GLU cc_start: 0.6252 (mt-10) cc_final: 0.5840 (mm-30) REVERT: G 260 TYR cc_start: 0.8086 (m-80) cc_final: 0.7311 (m-80) REVERT: G 310 ASP cc_start: 0.7904 (p0) cc_final: 0.7639 (p0) REVERT: G 313 GLN cc_start: 0.7174 (OUTLIER) cc_final: 0.5608 (tp40) REVERT: G 382 LEU cc_start: 0.7088 (OUTLIER) cc_final: 0.6664 (mm) REVERT: G 449 ARG cc_start: 0.7365 (OUTLIER) cc_final: 0.7010 (mtp85) REVERT: G 512 GLU cc_start: 0.7331 (mm-30) cc_final: 0.6986 (mp0) REVERT: G 564 ARG cc_start: 0.7065 (ttm170) cc_final: 0.6487 (ttm-80) REVERT: J 112 GLU cc_start: 0.6221 (mm-30) cc_final: 0.5925 (tp30) REVERT: M 200 LYS cc_start: 0.8284 (mttt) cc_final: 0.8051 (mtpm) REVERT: K 137 ARG cc_start: 0.8443 (OUTLIER) cc_final: 0.6309 (mtp180) REVERT: K 273 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7425 (pp20) REVERT: H 33 GLU cc_start: 0.7018 (pt0) cc_final: 0.6600 (pm20) REVERT: H 58 ARG cc_start: 0.7727 (OUTLIER) cc_final: 0.6576 (ptm-80) REVERT: H 86 LYS cc_start: 0.7885 (OUTLIER) cc_final: 0.7661 (ttmt) REVERT: H 148 ASP cc_start: 0.6708 (OUTLIER) cc_final: 0.6345 (m-30) REVERT: H 260 MET cc_start: 0.8493 (OUTLIER) cc_final: 0.6407 (mpm) REVERT: H 341 GLU cc_start: 0.7726 (tt0) cc_final: 0.7016 (mt-10) REVERT: H 362 LYS cc_start: 0.7698 (mttt) cc_final: 0.7473 (mmtt) REVERT: a 27 ASP cc_start: 0.6809 (OUTLIER) cc_final: 0.6561 (m-30) REVERT: a 46 GLN cc_start: 0.7436 (mm-40) cc_final: 0.7100 (mm110) REVERT: a 54 GLN cc_start: 0.7866 (OUTLIER) cc_final: 0.6279 (mp10) REVERT: a 88 LYS cc_start: 0.7683 (ttmt) cc_final: 0.7316 (ttmt) REVERT: a 135 LYS cc_start: 0.8207 (mttp) cc_final: 0.7904 (mttp) REVERT: a 160 MET cc_start: 0.8155 (mtp) cc_final: 0.7948 (mtm) REVERT: a 172 LYS cc_start: 0.7179 (tttt) cc_final: 0.6663 (tppt) REVERT: a 217 GLU cc_start: 0.6505 (tp30) cc_final: 0.6290 (mm-30) REVERT: a 250 GLU cc_start: 0.7020 (mt-10) cc_final: 0.6609 (mt-10) REVERT: a 283 MET cc_start: 0.8409 (OUTLIER) cc_final: 0.8077 (mtt) REVERT: a 327 GLU cc_start: 0.7400 (mp0) cc_final: 0.6848 (mp0) REVERT: a 396 LYS cc_start: 0.7966 (mttm) cc_final: 0.7564 (mttm) REVERT: a 515 GLU cc_start: 0.6262 (tm-30) cc_final: 0.5839 (tm-30) REVERT: a 562 ASP cc_start: 0.6830 (p0) cc_final: 0.6358 (p0) REVERT: a 594 MET cc_start: 0.6497 (ttp) cc_final: 0.6074 (tmm) REVERT: f 12 ILE cc_start: 0.8540 (mt) cc_final: 0.8300 (mm) REVERT: f 58 GLU cc_start: 0.6787 (mm-30) cc_final: 0.6326 (mm-30) REVERT: f 115 LYS cc_start: 0.8175 (tttt) cc_final: 0.7584 (tttm) REVERT: f 128 LYS cc_start: 0.7905 (mttp) cc_final: 0.7554 (mttm) REVERT: e 7 MET cc_start: 0.7882 (OUTLIER) cc_final: 0.6453 (mtm) REVERT: e 20 LYS cc_start: 0.7229 (mmmt) cc_final: 0.6915 (mttm) REVERT: e 95 LYS cc_start: 0.7536 (mppt) cc_final: 0.7239 (mmtp) REVERT: e 140 LYS cc_start: 0.7778 (mttp) cc_final: 0.7464 (mmtp) REVERT: e 145 LYS cc_start: 0.7371 (mmmt) cc_final: 0.6815 (mptm) REVERT: e 256 LYS cc_start: 0.7787 (mtpt) cc_final: 0.7275 (mmpt) REVERT: e 259 LYS cc_start: 0.6932 (ttpt) cc_final: 0.6603 (ttpp) REVERT: e 274 GLU cc_start: 0.6445 (tm-30) cc_final: 0.6231 (tm-30) REVERT: e 278 LYS cc_start: 0.7505 (mtpt) cc_final: 0.6981 (mtmm) REVERT: e 280 LYS cc_start: 0.7083 (mtpm) cc_final: 0.6601 (mtmm) REVERT: e 282 ARG cc_start: 0.7416 (ttm170) cc_final: 0.6942 (ttm170) REVERT: c 12 ASP cc_start: 0.6971 (m-30) cc_final: 0.6551 (m-30) REVERT: c 13 LYS cc_start: 0.7018 (tttp) cc_final: 0.6663 (tmmt) REVERT: c 14 LYS cc_start: 0.7234 (tttp) cc_final: 0.6841 (tttt) REVERT: c 31 GLN cc_start: 0.6937 (mm-40) cc_final: 0.6690 (mm-40) REVERT: c 117 LYS cc_start: 0.7849 (mtmt) cc_final: 0.7530 (mtmm) REVERT: c 143 ASP cc_start: 0.6369 (p0) cc_final: 0.6110 (p0) REVERT: c 157 ASP cc_start: 0.7552 (m-30) cc_final: 0.7300 (m-30) REVERT: c 166 GLU cc_start: 0.6595 (pm20) cc_final: 0.6373 (pm20) REVERT: c 167 PHE cc_start: 0.7765 (m-80) cc_final: 0.7487 (m-80) REVERT: c 186 ARG cc_start: 0.7354 (ttp80) cc_final: 0.6993 (ttp80) REVERT: b 28 GLU cc_start: 0.6915 (OUTLIER) cc_final: 0.6536 (pt0) REVERT: b 69 GLU cc_start: 0.6294 (mt-10) cc_final: 0.6048 (mm-30) REVERT: b 96 ASN cc_start: 0.7281 (t0) cc_final: 0.6582 (t0) REVERT: b 179 GLU cc_start: 0.6511 (mt-10) cc_final: 0.6276 (mm-30) REVERT: b 187 GLU cc_start: 0.7116 (pt0) cc_final: 0.6628 (pm20) REVERT: b 225 GLU cc_start: 0.6882 (tt0) cc_final: 0.6636 (tt0) REVERT: b 239 GLN cc_start: 0.8229 (OUTLIER) cc_final: 0.7738 (tt0) REVERT: b 248 GLU cc_start: 0.6808 (OUTLIER) cc_final: 0.6129 (mt-10) REVERT: d 13 THR cc_start: 0.8353 (OUTLIER) cc_final: 0.8082 (t) REVERT: d 66 LEU cc_start: 0.8228 (OUTLIER) cc_final: 0.7934 (mm) REVERT: d 97 TYR cc_start: 0.7323 (t80) cc_final: 0.6844 (t80) REVERT: d 223 THR cc_start: 0.7743 (p) cc_final: 0.7445 (p) REVERT: d 275 ASP cc_start: 0.7199 (p0) cc_final: 0.6912 (p0) REVERT: d 367 LYS cc_start: 0.7902 (ttpt) cc_final: 0.7669 (ttpp) REVERT: d 377 TRP cc_start: 0.7611 (p-90) cc_final: 0.7042 (p-90) REVERT: d 387 ASN cc_start: 0.7247 (m110) cc_final: 0.6821 (m-40) REVERT: d 478 HIS cc_start: 0.7848 (m90) cc_final: 0.7631 (m-70) REVERT: d 555 PHE cc_start: 0.7378 (m-80) cc_final: 0.7126 (m-80) REVERT: i 75 ARG cc_start: 0.7161 (ptp-110) cc_final: 0.6744 (mtm180) REVERT: i 106 LYS cc_start: 0.7913 (pmtt) cc_final: 0.7663 (pmtt) REVERT: i 121 MET cc_start: 0.7499 (ttp) cc_final: 0.7201 (ttt) REVERT: i 174 GLU cc_start: 0.7645 (mm-30) cc_final: 0.7233 (mt-10) REVERT: i 252 LYS cc_start: 0.6822 (tttp) cc_final: 0.6489 (tttm) REVERT: g 7 LYS cc_start: 0.7835 (tttm) cc_final: 0.7107 (ttpp) REVERT: g 8 ASN cc_start: 0.7280 (t0) cc_final: 0.6878 (p0) REVERT: g 143 GLN cc_start: 0.7570 (mt0) cc_final: 0.7361 (mt0) REVERT: g 243 ASN cc_start: 0.7938 (m-40) cc_final: 0.7598 (m110) REVERT: g 348 GLU cc_start: 0.6559 (OUTLIER) cc_final: 0.6087 (mt-10) REVERT: g 382 LEU cc_start: 0.7108 (OUTLIER) cc_final: 0.6736 (mm) REVERT: g 414 LYS cc_start: 0.7065 (ptpp) cc_final: 0.6817 (mptt) REVERT: g 449 ARG cc_start: 0.7378 (OUTLIER) cc_final: 0.6938 (mtp85) REVERT: g 495 GLN cc_start: 0.7612 (tp-100) cc_final: 0.7255 (mm-40) REVERT: g 503 GLU cc_start: 0.7183 (tm-30) cc_final: 0.6894 (tm-30) REVERT: g 512 GLU cc_start: 0.7024 (mm-30) cc_final: 0.6515 (mp0) REVERT: k 101 GLU cc_start: 0.7706 (mt-10) cc_final: 0.7414 (mt-10) REVERT: k 273 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7238 (pp20) REVERT: k 290 ASP cc_start: 0.6358 (m-30) cc_final: 0.5852 (m-30) REVERT: k 358 LYS cc_start: 0.7978 (mmmm) cc_final: 0.7416 (mppt) REVERT: h 33 GLU cc_start: 0.7059 (pt0) cc_final: 0.6569 (pm20) REVERT: h 58 ARG cc_start: 0.7816 (OUTLIER) cc_final: 0.6843 (ptm-80) REVERT: h 59 MET cc_start: 0.7370 (mtt) cc_final: 0.6289 (tpt) REVERT: h 148 ASP cc_start: 0.6714 (OUTLIER) cc_final: 0.6443 (m-30) REVERT: h 198 ASN cc_start: 0.7593 (t0) cc_final: 0.7327 (t0) REVERT: h 237 LYS cc_start: 0.7532 (tmmt) cc_final: 0.6951 (tmtt) REVERT: h 260 MET cc_start: 0.8610 (OUTLIER) cc_final: 0.6868 (mpm) REVERT: h 362 LYS cc_start: 0.7686 (mttt) cc_final: 0.7435 (mmtt) outliers start: 231 outliers final: 157 residues processed: 1576 average time/residue: 1.3330 time to fit residues: 2762.5699 Evaluate side-chains 1603 residues out of total 6810 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 191 poor density : 1412 time to evaluate : 5.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 GLN Chi-restraints excluded: chain A residue 67 THR Chi-restraints excluded: chain A residue 85 THR Chi-restraints excluded: chain A residue 283 MET Chi-restraints excluded: chain A residue 348 LEU Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 405 SER Chi-restraints excluded: chain A residue 464 GLU Chi-restraints excluded: chain A residue 531 ASP Chi-restraints excluded: chain F residue 35 THR Chi-restraints excluded: chain F residue 88 MET Chi-restraints excluded: chain F residue 89 ILE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 143 SER Chi-restraints excluded: chain E residue 177 ASP Chi-restraints excluded: chain E residue 249 LYS Chi-restraints excluded: chain E residue 288 SER Chi-restraints excluded: chain E residue 368 GLU Chi-restraints excluded: chain E residue 370 GLU Chi-restraints excluded: chain C residue 45 TYR Chi-restraints excluded: chain C residue 101 ASP Chi-restraints excluded: chain C residue 105 THR Chi-restraints excluded: chain B residue 28 GLU Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 248 GLU Chi-restraints excluded: chain B residue 289 THR Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 67 THR Chi-restraints excluded: chain D residue 105 LEU Chi-restraints excluded: chain D residue 129 PHE Chi-restraints excluded: chain D residue 150 SER Chi-restraints excluded: chain D residue 261 GLU Chi-restraints excluded: chain D residue 355 LYS Chi-restraints excluded: chain D residue 424 VAL Chi-restraints excluded: chain D residue 433 THR Chi-restraints excluded: chain D residue 516 TYR Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 547 THR Chi-restraints excluded: chain D residue 553 ASN Chi-restraints excluded: chain I residue 22 THR Chi-restraints excluded: chain I residue 50 ASP Chi-restraints excluded: chain I residue 69 VAL Chi-restraints excluded: chain I residue 119 ILE Chi-restraints excluded: chain I residue 134 ASN Chi-restraints excluded: chain I residue 170 THR Chi-restraints excluded: chain I residue 196 VAL Chi-restraints excluded: chain I residue 257 ILE Chi-restraints excluded: chain L residue 66 VAL Chi-restraints excluded: chain L residue 89 GLU Chi-restraints excluded: chain L residue 131 TYR Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain G residue 52 SER Chi-restraints excluded: chain G residue 65 LYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 100 ILE Chi-restraints excluded: chain G residue 116 THR Chi-restraints excluded: chain G residue 152 ASN Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 277 ILE Chi-restraints excluded: chain G residue 281 SER Chi-restraints excluded: chain G residue 313 GLN Chi-restraints excluded: chain G residue 314 VAL Chi-restraints excluded: chain G residue 322 MET Chi-restraints excluded: chain G residue 349 THR Chi-restraints excluded: chain G residue 382 LEU Chi-restraints excluded: chain G residue 400 TYR Chi-restraints excluded: chain G residue 449 ARG Chi-restraints excluded: chain G residue 473 VAL Chi-restraints excluded: chain G residue 540 GLU Chi-restraints excluded: chain J residue 37 ILE Chi-restraints excluded: chain J residue 55 VAL Chi-restraints excluded: chain J residue 91 VAL Chi-restraints excluded: chain J residue 98 SER Chi-restraints excluded: chain J residue 110 THR Chi-restraints excluded: chain M residue 172 GLU Chi-restraints excluded: chain M residue 175 THR Chi-restraints excluded: chain M residue 205 VAL Chi-restraints excluded: chain M residue 229 VAL Chi-restraints excluded: chain K residue 90 PHE Chi-restraints excluded: chain K residue 137 ARG Chi-restraints excluded: chain K residue 258 ASN Chi-restraints excluded: chain K residue 273 GLU Chi-restraints excluded: chain K residue 279 GLU Chi-restraints excluded: chain K residue 321 ASP Chi-restraints excluded: chain K residue 373 GLU Chi-restraints excluded: chain K residue 384 LYS Chi-restraints excluded: chain H residue 46 LYS Chi-restraints excluded: chain H residue 58 ARG Chi-restraints excluded: chain H residue 86 LYS Chi-restraints excluded: chain H residue 120 THR Chi-restraints excluded: chain H residue 126 SER Chi-restraints excluded: chain H residue 143 VAL Chi-restraints excluded: chain H residue 148 ASP Chi-restraints excluded: chain H residue 199 VAL Chi-restraints excluded: chain H residue 260 MET Chi-restraints excluded: chain H residue 342 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain a residue 27 ASP Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 116 ASP Chi-restraints excluded: chain a residue 266 ASP Chi-restraints excluded: chain a residue 283 MET Chi-restraints excluded: chain a residue 381 THR Chi-restraints excluded: chain a residue 405 SER Chi-restraints excluded: chain a residue 420 CYS Chi-restraints excluded: chain a residue 464 GLU Chi-restraints excluded: chain a residue 531 ASP Chi-restraints excluded: chain f residue 35 THR Chi-restraints excluded: chain f residue 89 ILE Chi-restraints excluded: chain e residue 7 MET Chi-restraints excluded: chain e residue 117 ILE Chi-restraints excluded: chain e residue 143 SER Chi-restraints excluded: chain e residue 217 LYS Chi-restraints excluded: chain e residue 340 ASP Chi-restraints excluded: chain e residue 368 GLU Chi-restraints excluded: chain c residue 45 TYR Chi-restraints excluded: chain b residue 28 GLU Chi-restraints excluded: chain b residue 75 ILE Chi-restraints excluded: chain b residue 132 VAL Chi-restraints excluded: chain b residue 143 THR Chi-restraints excluded: chain b residue 198 CYS Chi-restraints excluded: chain b residue 239 GLN Chi-restraints excluded: chain b residue 248 GLU Chi-restraints excluded: chain b residue 255 ASP Chi-restraints excluded: chain b residue 289 THR Chi-restraints excluded: chain d residue 13 THR Chi-restraints excluded: chain d residue 66 LEU Chi-restraints excluded: chain d residue 129 PHE Chi-restraints excluded: chain d residue 150 SER Chi-restraints excluded: chain d residue 288 LYS Chi-restraints excluded: chain d residue 433 THR Chi-restraints excluded: chain d residue 516 TYR Chi-restraints excluded: chain d residue 531 THR Chi-restraints excluded: chain d residue 547 THR Chi-restraints excluded: chain d residue 553 ASN Chi-restraints excluded: chain i residue 69 VAL Chi-restraints excluded: chain i residue 93 ASP Chi-restraints excluded: chain i residue 134 ASN Chi-restraints excluded: chain i residue 170 THR Chi-restraints excluded: chain i residue 196 VAL Chi-restraints excluded: chain i residue 215 LEU Chi-restraints excluded: chain i residue 257 ILE Chi-restraints excluded: chain i residue 262 ILE Chi-restraints excluded: chain l residue 66 VAL Chi-restraints excluded: chain l residue 89 GLU Chi-restraints excluded: chain l residue 91 ASN Chi-restraints excluded: chain l residue 131 TYR Chi-restraints excluded: chain g residue 100 ILE Chi-restraints excluded: chain g residue 116 THR Chi-restraints excluded: chain g residue 123 MET Chi-restraints excluded: chain g residue 277 ILE Chi-restraints excluded: chain g residue 298 MET Chi-restraints excluded: chain g residue 314 VAL Chi-restraints excluded: chain g residue 320 THR Chi-restraints excluded: chain g residue 348 GLU Chi-restraints excluded: chain g residue 349 THR Chi-restraints excluded: chain g residue 382 LEU Chi-restraints excluded: chain g residue 419 THR Chi-restraints excluded: chain g residue 430 SER Chi-restraints excluded: chain g residue 449 ARG Chi-restraints excluded: chain g residue 458 LEU Chi-restraints excluded: chain g residue 473 VAL Chi-restraints excluded: chain g residue 505 VAL Chi-restraints excluded: chain g residue 540 GLU Chi-restraints excluded: chain j residue 55 VAL Chi-restraints excluded: chain j residue 91 VAL Chi-restraints excluded: chain j residue 98 SER Chi-restraints excluded: chain m residue 175 THR Chi-restraints excluded: chain m residue 205 VAL Chi-restraints excluded: chain m residue 227 ILE Chi-restraints excluded: chain m residue 229 VAL Chi-restraints excluded: chain k residue 35 ASP Chi-restraints excluded: chain k residue 90 PHE Chi-restraints excluded: chain k residue 106 LEU Chi-restraints excluded: chain k residue 258 ASN Chi-restraints excluded: chain k residue 267 ASN Chi-restraints excluded: chain k residue 273 GLU Chi-restraints excluded: chain k residue 321 ASP Chi-restraints excluded: chain k residue 337 ASP Chi-restraints excluded: chain k residue 373 GLU Chi-restraints excluded: chain k residue 384 LYS Chi-restraints excluded: chain h residue 19 ASP Chi-restraints excluded: chain h residue 58 ARG Chi-restraints excluded: chain h residue 66 MET Chi-restraints excluded: chain h residue 126 SER Chi-restraints excluded: chain h residue 148 ASP Chi-restraints excluded: chain h residue 199 VAL Chi-restraints excluded: chain h residue 260 MET Chi-restraints excluded: chain h residue 273 ASP Chi-restraints excluded: chain h residue 342 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 808 random chunks: chunk 393 optimal weight: 2.9990 chunk 509 optimal weight: 3.9990 chunk 682 optimal weight: 0.0870 chunk 196 optimal weight: 0.1980 chunk 591 optimal weight: 0.6980 chunk 94 optimal weight: 0.0070 chunk 178 optimal weight: 1.9990 chunk 642 optimal weight: 3.9990 chunk 268 optimal weight: 3.9990 chunk 659 optimal weight: 3.9990 chunk 81 optimal weight: 1.9990 overall best weight: 0.5978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 46 GLN ** F 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 77 ASN C 183 ASN B 102 ASN G 167 ASN ** G 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 243 ASN ** G 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 518 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 243 ASN H 325 HIS ** f 95 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 89 ASN c 183 ASN b 102 ASN ** b 196 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 435 GLN ** g 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 187 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 264 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 368 GLN ** j 12 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3564 r_free = 0.3564 target = 0.150757 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.129471 restraints weight = 68581.672| |-----------------------------------------------------------------------------| r_work (start): 0.3318 rms_B_bonded: 1.59 r_work: 0.3121 rms_B_bonded: 2.23 restraints_weight: 0.5000 r_work: 0.3020 rms_B_bonded: 3.55 restraints_weight: 0.2500 r_work (final): 0.3020 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8111 moved from start: 0.2940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.368 65652 Z= 0.238 Angle : 0.718 59.154 89246 Z= 0.368 Chirality : 0.046 0.658 9916 Planarity : 0.004 0.129 11360 Dihedral : 10.664 179.697 9312 Min Nonbonded Distance : 1.613 Molprobity Statistics. All-atom Clashscore : 11.88 Ramachandran Plot: Outliers : 0.01 % Allowed : 5.35 % Favored : 94.64 % Rotamer: Outliers : 3.13 % Allowed : 24.16 % Favored : 72.72 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.54 % 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: -0.54 (0.09), residues: 8154 helix: 0.55 (0.10), residues: 2910 sheet: -0.88 (0.14), residues: 1324 loop : -0.78 (0.10), residues: 3920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP d 527 HIS 0.007 0.001 HIS G 276 PHE 0.044 0.001 PHE B 237 TYR 0.027 0.001 TYR c 45 ARG 0.013 0.000 ARG H 21 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 36468.15 seconds wall clock time: 628 minutes 11.05 seconds (37691.05 seconds total)