Starting phenix.real_space_refine on Sun Feb 18 02:29:27 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzh_26911/02_2024/7uzh_26911_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzh_26911/02_2024/7uzh_26911.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzh_26911/02_2024/7uzh_26911.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzh_26911/02_2024/7uzh_26911.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzh_26911/02_2024/7uzh_26911_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzh_26911/02_2024/7uzh_26911_updated.pdb" } resolution = 3.8 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= 0.011 sd= 1.348 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 2 5.49 5 S 411 5.16 5 C 46044 2.51 5 N 12124 2.21 5 O 13374 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 53": "OE1" <-> "OE2" Residue "A TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 68": "OE1" <-> "OE2" Residue "A PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 108": "OD1" <-> "OD2" Residue "A TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 338": "NH1" <-> "NH2" Residue "A TYR 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 388": "NH1" <-> "NH2" Residue "A ARG 400": "NH1" <-> "NH2" Residue "A PHE 417": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 531": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 606": "OE1" <-> "OE2" Residue "A PHE 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 68": "OE1" <-> "OE2" Residue "B GLU 89": "OE1" <-> "OE2" Residue "B PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 388": "NH1" <-> "NH2" Residue "B PHE 432": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 454": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 465": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 33": "OD1" <-> "OD2" Residue "C TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 68": "OE1" <-> "OE2" Residue "C PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 338": "NH1" <-> "NH2" Residue "C TYR 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 388": "NH1" <-> "NH2" Residue "C PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 531": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 562": "OD1" <-> "OD2" Residue "C PHE 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 117": "OD1" <-> "OD2" Residue "D PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 148": "OE1" <-> "OE2" Residue "D PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 359": "OD1" <-> "OD2" Residue "D TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 474": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 503": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 106": "OD1" <-> "OD2" Residue "E GLU 113": "OE1" <-> "OE2" Residue "E PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 330": "OD1" <-> "OD2" Residue "E GLU 342": "OE1" <-> "OE2" Residue "E TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 474": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 502": "OE1" <-> "OE2" Residue "E PHE 503": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 88": "OE1" <-> "OE2" Residue "F GLU 113": "OE1" <-> "OE2" Residue "F PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 330": "OD1" <-> "OD2" Residue "F GLU 342": "OE1" <-> "OE2" Residue "F TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 374": "OE1" <-> "OE2" Residue "F TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 503": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 264": "OE1" <-> "OE2" Residue "G TYR 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 372": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 119": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 120": "OE1" <-> "OE2" Residue "H TYR 138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 193": "OE1" <-> "OE2" Residue "H GLU 195": "OE1" <-> "OE2" Residue "H PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 168": "OD1" <-> "OD2" Residue "J TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 97": "OE1" <-> "OE2" Residue "K GLU 129": "OE1" <-> "OE2" Residue "K TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 47": "OE1" <-> "OE2" Residue "L TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 89": "OE1" <-> "OE2" Residue "M PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 154": "OE1" <-> "OE2" Residue "P GLU 157": "OE1" <-> "OE2" Residue "P TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 237": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 245": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 252": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 292": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 326": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 337": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 352": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 388": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 151": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 197": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 183": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 329": "OD1" <-> "OD2" Residue "a PHE 370": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 394": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 403": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 448": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 532": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 570": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 571": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 579": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 619": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 630": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 663": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 712": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 728": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 739": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 778": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 780": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 800": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 821": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 182": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 295": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 300": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 332": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 139": "OE1" <-> "OE2" Residue "d PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 174": "OD1" <-> "OD2" Residue "d TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 270": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 271": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 294": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 295": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 298": "OE1" <-> "OE2" Residue "d PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 115": "OD1" <-> "OD2" Residue "i PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 139": "OE1" <-> "OE2" Residue "l PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 293": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 297": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 299": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 340": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 71955 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 4651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 600, 4651 Classifications: {'peptide': 600} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 569} Chain: "B" Number of atoms: 4666 Number of conformers: 1 Conformer: "" Number of residues, atoms: 602, 4666 Classifications: {'peptide': 602} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 571} Chain: "C" Number of atoms: 4657 Number of conformers: 1 Conformer: "" Number of residues, atoms: 601, 4657 Classifications: {'peptide': 601} Link IDs: {'PCIS': 1, 'PTRANS': 29, 'TRANS': 570} Chain: "D" Number of atoms: 3603 Number of conformers: 1 Conformer: "" Number of residues, atoms: 460, 3603 Classifications: {'peptide': 460} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 432} Chain breaks: 1 Chain: "E" Number of atoms: 3576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 457, 3576 Classifications: {'peptide': 457} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 429} Chain breaks: 1 Chain: "F" Number of atoms: 3604 Number of conformers: 1 Conformer: "" Number of residues, atoms: 460, 3604 Classifications: {'peptide': 460} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 432} Chain breaks: 1 Chain: "G" Number of atoms: 2919 Number of conformers: 1 Conformer: "" Number of residues, atoms: 358, 2919 Classifications: {'peptide': 358} Link IDs: {'PTRANS': 9, 'TRANS': 348} Chain breaks: 1 Chain: "H" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 218, 1760 Classifications: {'peptide': 218} Link IDs: {'PTRANS': 3, 'TRANS': 214} Chain: "I" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1808 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 217} Chain: "J" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1808 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 217} Chain: "K" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 223, 1808 Classifications: {'peptide': 223} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 217} Chain: "L" Number of atoms: 875 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 875 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 4, 'TRANS': 105} Chain: "M" Number of atoms: 920 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 920 Classifications: {'peptide': 112} Link IDs: {'PTRANS': 1, 'TRANS': 110} Chain: "N" Number of atoms: 935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 935 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 1, 'TRANS': 112} Chain: "O" Number of atoms: 935 Number of conformers: 1 Conformer: "" Number of residues, atoms: 114, 935 Classifications: {'peptide': 114} Link IDs: {'PTRANS': 1, 'TRANS': 112} Chain: "P" Number of atoms: 3537 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3537 Classifications: {'peptide': 431} Link IDs: {'PTRANS': 8, 'TRANS': 422} Chain breaks: 1 Chain: "Q" Number of atoms: 2130 Number of conformers: 1 Conformer: "" Number of residues, atoms: 264, 2130 Classifications: {'peptide': 264} Link IDs: {'PTRANS': 9, 'TRANS': 254} Chain: "R" Number of atoms: 2155 Number of conformers: 1 Conformer: "" Number of residues, atoms: 267, 2155 Classifications: {'peptide': 267} Link IDs: {'PTRANS': 9, 'TRANS': 257} Chain: "S" Number of atoms: 2126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 263, 2126 Classifications: {'peptide': 263} Link IDs: {'PTRANS': 9, 'TRANS': 253} Chain: "a" Number of atoms: 6164 Number of conformers: 1 Conformer: "" Number of residues, atoms: 757, 6164 Classifications: {'peptide': 757} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 31, 'TRANS': 725} Chain breaks: 2 Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "b" Number of atoms: 1503 Number of conformers: 1 Conformer: "" Number of residues, atoms: 203, 1503 Classifications: {'peptide': 203} Link IDs: {'PTRANS': 5, 'TRANS': 197} Chain: "c" Number of atoms: 1652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 204, 1652 Classifications: {'peptide': 204} Link IDs: {'PTRANS': 8, 'TRANS': 195} Chain: "d" Number of atoms: 2817 Number of conformers: 1 Conformer: "" Number of residues, atoms: 348, 2817 Classifications: {'peptide': 348} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 13, 'TRANS': 334} Chain: "e" Number of atoms: 623 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 623 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 6, 'TRANS': 70} Chain: "f" Number of atoms: 652 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 652 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "g" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "h" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "i" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "j" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "k" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "l" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "m" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "n" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "o" Number of atoms: 1069 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1069 Classifications: {'peptide': 150} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 4, 'TRANS': 145} Chain: "p" Number of atoms: 423 Number of conformers: 1 Conformer: "" Number of residues, atoms: 51, 423 Classifications: {'peptide': 51} Link IDs: {'PTRANS': 2, 'TRANS': 48} Chain: "B" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 29.08, per 1000 atoms: 0.40 Number of scatterers: 71955 At special positions: 0 Unit cell: (181.182, 212.922, 288.305, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 411 16.00 P 2 15.00 O 13374 8.00 N 12124 7.00 C 46044 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 25.79 Conformation dependent library (CDL) restraints added in 10.0 seconds 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 17036 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 328 helices and 46 sheets defined 61.2% alpha, 8.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.58 Creating SS restraints... Processing helix chain 'A' and resid 106 through 113 Processing helix chain 'A' and resid 232 through 236 Processing helix chain 'A' and resid 252 through 254 No H-bonds generated for 'chain 'A' and resid 252 through 254' Processing helix chain 'A' and resid 256 through 266 removed outlier: 4.598A pdb=" N GLN A 261 " --> pdb=" O VAL A 258 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU A 263 " --> pdb=" O SER A 260 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TYR A 266 " --> pdb=" O LEU A 263 " (cutoff:3.500A) Processing helix chain 'A' and resid 281 through 293 removed outlier: 3.525A pdb=" N VAL A 287 " --> pdb=" O GLU A 283 " (cutoff:3.500A) Proline residue: A 292 - end of helix Processing helix chain 'A' and resid 305 through 308 Processing helix chain 'A' and resid 320 through 339 removed outlier: 4.164A pdb=" N ILE A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N TYR A 328 " --> pdb=" O GLU A 324 " (cutoff:3.500A) Processing helix chain 'A' and resid 351 through 364 Processing helix chain 'A' and resid 371 through 373 No H-bonds generated for 'chain 'A' and resid 371 through 373' Processing helix chain 'A' and resid 376 through 388 removed outlier: 4.077A pdb=" N GLY A 379 " --> pdb=" O ALA A 376 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER A 384 " --> pdb=" O ARG A 381 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N GLU A 387 " --> pdb=" O SER A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 413 through 415 No H-bonds generated for 'chain 'A' and resid 413 through 415' Processing helix chain 'A' and resid 420 through 426 Processing helix chain 'A' and resid 437 through 441 Processing helix chain 'A' and resid 458 through 468 removed outlier: 4.696A pdb=" N GLU A 463 " --> pdb=" O ARG A 459 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR A 464 " --> pdb=" O ALA A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 472 through 496 removed outlier: 3.647A pdb=" N GLU A 491 " --> pdb=" O GLU A 487 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE A 492 " --> pdb=" O ASP A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 498 through 500 No H-bonds generated for 'chain 'A' and resid 498 through 500' Processing helix chain 'A' and resid 503 through 518 Processing helix chain 'A' and resid 534 through 558 Processing helix chain 'A' and resid 567 through 586 removed outlier: 6.393A pdb=" N GLU A 576 " --> pdb=" O GLU A 572 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ILE A 577 " --> pdb=" O HIS A 573 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LEU A 578 " --> pdb=" O MET A 574 " (cutoff:3.500A) removed outlier: 4.875A pdb=" N LYS A 585 " --> pdb=" O LEU A 581 " (cutoff:3.500A) removed outlier: 4.963A pdb=" N PHE A 586 " --> pdb=" O SER A 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 594 through 615 removed outlier: 3.665A pdb=" N LEU A 615 " --> pdb=" O ALA A 611 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 113 Processing helix chain 'B' and resid 232 through 237 Processing helix chain 'B' and resid 256 through 265 Processing helix chain 'B' and resid 281 through 290 Processing helix chain 'B' and resid 305 through 308 Processing helix chain 'B' and resid 320 through 339 removed outlier: 3.569A pdb=" N ILE B 331 " --> pdb=" O TYR B 328 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LEU B 333 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing helix chain 'B' and resid 351 through 365 removed outlier: 3.523A pdb=" N ALA B 357 " --> pdb=" O ARG B 353 " (cutoff:3.500A) Processing helix chain 'B' and resid 371 through 373 No H-bonds generated for 'chain 'B' and resid 371 through 373' Processing helix chain 'B' and resid 376 through 388 removed outlier: 4.111A pdb=" N GLY B 379 " --> pdb=" O ALA B 376 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N GLU B 387 " --> pdb=" O SER B 384 " (cutoff:3.500A) Processing helix chain 'B' and resid 413 through 415 No H-bonds generated for 'chain 'B' and resid 413 through 415' Processing helix chain 'B' and resid 420 through 428 Processing helix chain 'B' and resid 437 through 441 Processing helix chain 'B' and resid 456 through 468 removed outlier: 4.320A pdb=" N ARG B 459 " --> pdb=" O LYS B 456 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASP B 462 " --> pdb=" O ARG B 459 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N ASP B 466 " --> pdb=" O GLU B 463 " (cutoff:3.500A) Processing helix chain 'B' and resid 472 through 496 removed outlier: 3.674A pdb=" N GLU B 491 " --> pdb=" O GLU B 487 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N ILE B 492 " --> pdb=" O ASP B 488 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LEU B 495 " --> pdb=" O GLU B 491 " (cutoff:3.500A) Processing helix chain 'B' and resid 503 through 518 Processing helix chain 'B' and resid 527 through 530 No H-bonds generated for 'chain 'B' and resid 527 through 530' Processing helix chain 'B' and resid 534 through 558 Processing helix chain 'B' and resid 567 through 573 Processing helix chain 'B' and resid 575 through 586 removed outlier: 5.034A pdb=" N LYS B 585 " --> pdb=" O LEU B 581 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N PHE B 586 " --> pdb=" O SER B 582 " (cutoff:3.500A) Processing helix chain 'B' and resid 594 through 613 Processing helix chain 'C' and resid 106 through 113 Processing helix chain 'C' and resid 232 through 237 Processing helix chain 'C' and resid 256 through 266 Processing helix chain 'C' and resid 281 through 293 Proline residue: C 292 - end of helix Processing helix chain 'C' and resid 305 through 308 Processing helix chain 'C' and resid 320 through 340 removed outlier: 3.762A pdb=" N ILE C 327 " --> pdb=" O ARG C 323 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N MET C 340 " --> pdb=" O TYR C 336 " (cutoff:3.500A) Processing helix chain 'C' and resid 351 through 364 Processing helix chain 'C' and resid 376 through 388 removed outlier: 4.057A pdb=" N GLY C 379 " --> pdb=" O ALA C 376 " (cutoff:3.500A) removed outlier: 5.258A pdb=" N GLU C 387 " --> pdb=" O SER C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 413 through 415 No H-bonds generated for 'chain 'C' and resid 413 through 415' Processing helix chain 'C' and resid 420 through 426 Processing helix chain 'C' and resid 437 through 441 Processing helix chain 'C' and resid 456 through 468 removed outlier: 3.772A pdb=" N ARG C 459 " --> pdb=" O LYS C 456 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N ASP C 462 " --> pdb=" O ARG C 459 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR C 465 " --> pdb=" O ASP C 462 " (cutoff:3.500A) Processing helix chain 'C' and resid 472 through 496 removed outlier: 3.968A pdb=" N GLU C 487 " --> pdb=" O LEU C 483 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASP C 488 " --> pdb=" O GLN C 484 " (cutoff:3.500A) removed outlier: 4.414A pdb=" N GLN C 494 " --> pdb=" O ALA C 490 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N LEU C 495 " --> pdb=" O GLU C 491 " (cutoff:3.500A) Processing helix chain 'C' and resid 503 through 518 Processing helix chain 'C' and resid 527 through 530 No H-bonds generated for 'chain 'C' and resid 527 through 530' Processing helix chain 'C' and resid 534 through 558 Processing helix chain 'C' and resid 567 through 573 Processing helix chain 'C' and resid 575 through 586 removed outlier: 4.653A pdb=" N LYS C 585 " --> pdb=" O LEU C 581 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N PHE C 586 " --> pdb=" O SER C 582 " (cutoff:3.500A) Processing helix chain 'C' and resid 594 through 614 Processing helix chain 'D' and resid 125 through 127 No H-bonds generated for 'chain 'D' and resid 125 through 127' Processing helix chain 'D' and resid 160 through 162 No H-bonds generated for 'chain 'D' and resid 160 through 162' Processing helix chain 'D' and resid 175 through 178 No H-bonds generated for 'chain 'D' and resid 175 through 178' Processing helix chain 'D' and resid 199 through 209 Processing helix chain 'D' and resid 238 through 250 Processing helix chain 'D' and resid 253 through 256 Processing helix chain 'D' and resid 268 through 287 Proline residue: D 275 - end of helix Processing helix chain 'D' and resid 300 through 313 removed outlier: 4.055A pdb=" N GLU D 309 " --> pdb=" O GLU D 305 " (cutoff:3.500A) Processing helix chain 'D' and resid 320 through 322 No H-bonds generated for 'chain 'D' and resid 320 through 322' Processing helix chain 'D' and resid 325 through 335 removed outlier: 4.039A pdb=" N TYR D 328 " --> pdb=" O GLY D 325 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N LEU D 331 " --> pdb=" O TYR D 328 " (cutoff:3.500A) Processing helix chain 'D' and resid 357 through 359 No H-bonds generated for 'chain 'D' and resid 357 through 359' Processing helix chain 'D' and resid 364 through 372 Processing helix chain 'D' and resid 381 through 385 Processing helix chain 'D' and resid 402 through 405 No H-bonds generated for 'chain 'D' and resid 402 through 405' Processing helix chain 'D' and resid 415 through 439 Processing helix chain 'D' and resid 441 through 443 No H-bonds generated for 'chain 'D' and resid 441 through 443' Processing helix chain 'D' and resid 446 through 461 Processing helix chain 'D' and resid 473 through 486 removed outlier: 4.273A pdb=" N ILE D 486 " --> pdb=" O GLN D 482 " (cutoff:3.500A) Processing helix chain 'D' and resid 489 through 491 No H-bonds generated for 'chain 'D' and resid 489 through 491' Processing helix chain 'D' and resid 497 through 503 Processing helix chain 'E' and resid 125 through 127 No H-bonds generated for 'chain 'E' and resid 125 through 127' Processing helix chain 'E' and resid 175 through 178 No H-bonds generated for 'chain 'E' and resid 175 through 178' Processing helix chain 'E' and resid 199 through 209 Processing helix chain 'E' and resid 238 through 250 removed outlier: 3.610A pdb=" N PHE E 243 " --> pdb=" O GLU E 239 " (cutoff:3.500A) Processing helix chain 'E' and resid 253 through 256 Processing helix chain 'E' and resid 268 through 287 Proline residue: E 275 - end of helix removed outlier: 3.565A pdb=" N LEU E 279 " --> pdb=" O ARG E 276 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLU E 283 " --> pdb=" O THR E 280 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ALA E 286 " --> pdb=" O GLU E 283 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N TYR E 287 " --> pdb=" O PHE E 284 " (cutoff:3.500A) Processing helix chain 'E' and resid 300 through 314 Processing helix chain 'E' and resid 320 through 322 No H-bonds generated for 'chain 'E' and resid 320 through 322' Processing helix chain 'E' and resid 327 through 335 Processing helix chain 'E' and resid 357 through 359 No H-bonds generated for 'chain 'E' and resid 357 through 359' Processing helix chain 'E' and resid 364 through 372 Processing helix chain 'E' and resid 381 through 384 No H-bonds generated for 'chain 'E' and resid 381 through 384' Processing helix chain 'E' and resid 400 through 403 removed outlier: 3.713A pdb=" N LYS E 403 " --> pdb=" O ARG E 400 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 400 through 403' Processing helix chain 'E' and resid 415 through 439 removed outlier: 3.671A pdb=" N VAL E 438 " --> pdb=" O ALA E 434 " (cutoff:3.500A) Processing helix chain 'E' and resid 441 through 443 No H-bonds generated for 'chain 'E' and resid 441 through 443' Processing helix chain 'E' and resid 446 through 461 Processing helix chain 'E' and resid 473 through 486 removed outlier: 4.267A pdb=" N ILE E 486 " --> pdb=" O GLN E 482 " (cutoff:3.500A) Processing helix chain 'E' and resid 489 through 491 No H-bonds generated for 'chain 'E' and resid 489 through 491' Processing helix chain 'E' and resid 497 through 503 Processing helix chain 'F' and resid 125 through 127 No H-bonds generated for 'chain 'F' and resid 125 through 127' Processing helix chain 'F' and resid 160 through 162 No H-bonds generated for 'chain 'F' and resid 160 through 162' Processing helix chain 'F' and resid 175 through 177 No H-bonds generated for 'chain 'F' and resid 175 through 177' Processing helix chain 'F' and resid 199 through 209 Processing helix chain 'F' and resid 238 through 250 removed outlier: 3.652A pdb=" N GLU F 249 " --> pdb=" O LYS F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 254 through 256 No H-bonds generated for 'chain 'F' and resid 254 through 256' Processing helix chain 'F' and resid 269 through 287 removed outlier: 3.921A pdb=" N THR F 274 " --> pdb=" O ARG F 271 " (cutoff:3.500A) Proline residue: F 275 - end of helix removed outlier: 3.557A pdb=" N LEU F 279 " --> pdb=" O ARG F 276 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA F 286 " --> pdb=" O GLU F 283 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N TYR F 287 " --> pdb=" O PHE F 284 " (cutoff:3.500A) Processing helix chain 'F' and resid 300 through 313 Processing helix chain 'F' and resid 320 through 322 No H-bonds generated for 'chain 'F' and resid 320 through 322' Processing helix chain 'F' and resid 325 through 335 removed outlier: 4.072A pdb=" N TYR F 328 " --> pdb=" O GLY F 325 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU F 331 " --> pdb=" O TYR F 328 " (cutoff:3.500A) Processing helix chain 'F' and resid 357 through 359 No H-bonds generated for 'chain 'F' and resid 357 through 359' Processing helix chain 'F' and resid 364 through 372 Processing helix chain 'F' and resid 381 through 385 Processing helix chain 'F' and resid 402 through 405 No H-bonds generated for 'chain 'F' and resid 402 through 405' Processing helix chain 'F' and resid 415 through 438 removed outlier: 3.764A pdb=" N ALA F 437 " --> pdb=" O GLN F 433 " (cutoff:3.500A) Processing helix chain 'F' and resid 441 through 443 No H-bonds generated for 'chain 'F' and resid 441 through 443' Processing helix chain 'F' and resid 446 through 461 Processing helix chain 'F' and resid 473 through 486 removed outlier: 4.290A pdb=" N ILE F 486 " --> pdb=" O GLN F 482 " (cutoff:3.500A) Processing helix chain 'F' and resid 489 through 491 No H-bonds generated for 'chain 'F' and resid 489 through 491' Processing helix chain 'F' and resid 497 through 503 Processing helix chain 'G' and resid 15 through 28 removed outlier: 3.842A pdb=" N TRP G 19 " --> pdb=" O CYS G 15 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ALA G 24 " --> pdb=" O GLU G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 48 through 79 removed outlier: 3.834A pdb=" N ALA G 59 " --> pdb=" O SER G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 90 removed outlier: 4.446A pdb=" N GLN G 88 " --> pdb=" O ASP G 85 " (cutoff:3.500A) Processing helix chain 'G' and resid 98 through 103 Processing helix chain 'G' and resid 118 through 157 removed outlier: 3.934A pdb=" N ASN G 145 " --> pdb=" O SER G 141 " (cutoff:3.500A) Processing helix chain 'G' and resid 166 through 168 No H-bonds generated for 'chain 'G' and resid 166 through 168' Processing helix chain 'G' and resid 172 through 174 No H-bonds generated for 'chain 'G' and resid 172 through 174' Processing helix chain 'G' and resid 193 through 203 removed outlier: 4.331A pdb=" N ILE G 198 " --> pdb=" O ASN G 195 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N TYR G 201 " --> pdb=" O ILE G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 243 removed outlier: 3.576A pdb=" N VAL G 234 " --> pdb=" O LYS G 231 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N ASP G 235 " --> pdb=" O LYS G 232 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ASP G 236 " --> pdb=" O ALA G 233 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N PHE G 237 " --> pdb=" O VAL G 234 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG G 238 " --> pdb=" O ASP G 235 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS G 240 " --> pdb=" O PHE G 237 " (cutoff:3.500A) Processing helix chain 'G' and resid 255 through 310 removed outlier: 3.639A pdb=" N LYS G 273 " --> pdb=" O SER G 269 " (cutoff:3.500A) Proline residue: G 278 - end of helix Processing helix chain 'G' and resid 328 through 342 removed outlier: 6.019A pdb=" N HIS G 341 " --> pdb=" O GLU G 337 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU G 342 " --> pdb=" O LEU G 338 " (cutoff:3.500A) Processing helix chain 'G' and resid 377 through 379 No H-bonds generated for 'chain 'G' and resid 377 through 379' Processing helix chain 'H' and resid 13 through 75 removed outlier: 3.979A pdb=" N GLU H 60 " --> pdb=" O MET H 56 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL H 61 " --> pdb=" O LEU H 57 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ALA H 70 " --> pdb=" O ALA H 66 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N GLU H 71 " --> pdb=" O PHE H 67 " (cutoff:3.500A) Processing helix chain 'H' and resid 79 through 85 Processing helix chain 'H' and resid 101 through 103 No H-bonds generated for 'chain 'H' and resid 101 through 103' Processing helix chain 'H' and resid 128 through 174 removed outlier: 4.095A pdb=" N GLU H 143 " --> pdb=" O ALA H 139 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N LEU H 144 " --> pdb=" O LYS H 140 " (cutoff:3.500A) Processing helix chain 'H' and resid 176 through 220 removed outlier: 3.744A pdb=" N LEU H 220 " --> pdb=" O SER H 216 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 107 removed outlier: 3.577A pdb=" N LYS I 52 " --> pdb=" O THR I 48 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N LYS I 107 " --> pdb=" O SER I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 126 removed outlier: 3.682A pdb=" N LEU I 121 " --> pdb=" O ASP I 117 " (cutoff:3.500A) Processing helix chain 'I' and resid 138 through 159 Proline residue: I 142 - end of helix removed outlier: 4.228A pdb=" N ILE I 152 " --> pdb=" O GLN I 149 " (cutoff:3.500A) Proline residue: I 153 - end of helix removed outlier: 3.716A pdb=" N ILE I 157 " --> pdb=" O MET I 154 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N THR I 159 " --> pdb=" O LYS I 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 196 through 215 removed outlier: 3.511A pdb=" N GLN I 206 " --> pdb=" O LEU I 202 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET I 208 " --> pdb=" O ALA I 204 " (cutoff:3.500A) Proline residue: I 209 - end of helix Processing helix chain 'J' and resid 5 through 107 removed outlier: 3.947A pdb=" N MET J 76 " --> pdb=" O MET J 72 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N LYS J 107 " --> pdb=" O SER J 103 " (cutoff:3.500A) Processing helix chain 'J' and resid 109 through 127 Processing helix chain 'J' and resid 138 through 159 Proline residue: J 142 - end of helix removed outlier: 4.462A pdb=" N ILE J 152 " --> pdb=" O GLN J 149 " (cutoff:3.500A) Proline residue: J 153 - end of helix removed outlier: 3.715A pdb=" N ILE J 157 " --> pdb=" O MET J 154 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N THR J 159 " --> pdb=" O LYS J 156 " (cutoff:3.500A) Processing helix chain 'J' and resid 196 through 215 Proline residue: J 209 - end of helix Processing helix chain 'K' and resid 5 through 107 removed outlier: 4.624A pdb=" N ALA K 17 " --> pdb=" O LYS K 13 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N PHE K 18 " --> pdb=" O HIS K 14 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N ILE K 19 " --> pdb=" O MET K 15 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU K 20 " --> pdb=" O MET K 16 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 127 removed outlier: 3.671A pdb=" N LEU K 121 " --> pdb=" O ASP K 117 " (cutoff:3.500A) Processing helix chain 'K' and resid 138 through 159 Proline residue: K 142 - end of helix removed outlier: 4.279A pdb=" N ILE K 152 " --> pdb=" O GLN K 149 " (cutoff:3.500A) Proline residue: K 153 - end of helix removed outlier: 3.713A pdb=" N ILE K 157 " --> pdb=" O MET K 154 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N THR K 159 " --> pdb=" O LYS K 156 " (cutoff:3.500A) Processing helix chain 'K' and resid 196 through 206 Processing helix chain 'K' and resid 208 through 216 Processing helix chain 'L' and resid 14 through 22 Processing helix chain 'L' and resid 45 through 57 Processing helix chain 'L' and resid 68 through 73 Processing helix chain 'L' and resid 75 through 80 Processing helix chain 'L' and resid 106 through 108 No H-bonds generated for 'chain 'L' and resid 106 through 108' Processing helix chain 'M' and resid 6 through 104 removed outlier: 4.003A pdb=" N ALA M 36 " --> pdb=" O ARG M 32 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N LYS M 37 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 5.241A pdb=" N GLU M 38 " --> pdb=" O LYS M 34 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N GLN M 41 " --> pdb=" O LYS M 37 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N ALA M 42 " --> pdb=" O GLU M 38 " (cutoff:3.500A) removed outlier: 4.622A pdb=" N GLU M 43 " --> pdb=" O GLU M 39 " (cutoff:3.500A) removed outlier: 5.270A pdb=" N ASP M 93 " --> pdb=" O GLU M 89 " (cutoff:3.500A) removed outlier: 6.173A pdb=" N GLU M 94 " --> pdb=" O GLN M 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 4 through 89 removed outlier: 4.352A pdb=" N SER N 68 " --> pdb=" O GLY N 64 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N CYS N 69 " --> pdb=" O SER N 65 " (cutoff:3.500A) removed outlier: 4.395A pdb=" N SER N 70 " --> pdb=" O HIS N 66 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N SER N 71 " --> pdb=" O GLY N 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 92 through 104 Processing helix chain 'O' and resid 4 through 104 removed outlier: 4.655A pdb=" N GLN O 9 " --> pdb=" O GLN O 6 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLN O 13 " --> pdb=" O GLN O 10 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ARG O 17 " --> pdb=" O ALA O 14 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL O 22 " --> pdb=" O ALA O 19 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLU O 24 " --> pdb=" O LYS O 21 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N GLU O 39 " --> pdb=" O ALA O 36 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N ILE O 44 " --> pdb=" O GLN O 41 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU O 59 " --> pdb=" O LYS O 56 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLY O 64 " --> pdb=" O ALA O 61 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N GLY O 67 " --> pdb=" O GLY O 64 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N MET O 81 " --> pdb=" O GLN O 78 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN O 90 " --> pdb=" O TYR O 87 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ARG O 92 " --> pdb=" O GLU O 89 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N ASP O 93 " --> pdb=" O GLN O 90 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N LEU O 96 " --> pdb=" O ASP O 93 " (cutoff:3.500A) Processing helix chain 'P' and resid 18 through 28 Processing helix chain 'P' and resid 33 through 38 Processing helix chain 'P' and resid 44 through 55 removed outlier: 3.521A pdb=" N MET P 55 " --> pdb=" O GLN P 51 " (cutoff:3.500A) Processing helix chain 'P' and resid 59 through 68 Processing helix chain 'P' and resid 70 through 82 Processing helix chain 'P' and resid 87 through 103 Processing helix chain 'P' and resid 105 through 117 removed outlier: 3.516A pdb=" N PHE P 112 " --> pdb=" O SER P 109 " (cutoff:3.500A) Processing helix chain 'P' and resid 123 through 131 Proline residue: P 128 - end of helix removed outlier: 4.383A pdb=" N ASN P 131 " --> pdb=" O LEU P 127 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 151 Processing helix chain 'P' and resid 158 through 174 removed outlier: 3.568A pdb=" N SER P 174 " --> pdb=" O THR P 170 " (cutoff:3.500A) Processing helix chain 'P' and resid 193 through 210 Processing helix chain 'P' and resid 212 through 220 Processing helix chain 'P' and resid 222 through 232 removed outlier: 3.580A pdb=" N LEU P 231 " --> pdb=" O MET P 228 " (cutoff:3.500A) Processing helix chain 'P' and resid 237 through 252 Processing helix chain 'P' and resid 254 through 263 removed outlier: 4.257A pdb=" N ARG P 261 " --> pdb=" O CYS P 257 " (cutoff:3.500A) removed outlier: 5.736A pdb=" N ARG P 262 " --> pdb=" O GLU P 258 " (cutoff:3.500A) removed outlier: 5.757A pdb=" N TYR P 263 " --> pdb=" O HIS P 259 " (cutoff:3.500A) Processing helix chain 'P' and resid 265 through 275 Processing helix chain 'P' and resid 279 through 295 Processing helix chain 'P' and resid 299 through 311 Processing helix chain 'P' and resid 314 through 323 Processing helix chain 'P' and resid 329 through 349 Processing helix chain 'P' and resid 352 through 360 Processing helix chain 'P' and resid 368 through 371 Processing helix chain 'P' and resid 373 through 400 removed outlier: 6.912A pdb=" N VAL P 381 " --> pdb=" O ARG P 377 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N ARG P 382 " --> pdb=" O GLU P 378 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LEU P 383 " --> pdb=" O ASN P 379 " (cutoff:3.500A) removed outlier: 4.823A pdb=" N ASN P 384 " --> pdb=" O ALA P 380 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N GLU P 385 " --> pdb=" O VAL P 381 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N LYS P 386 " --> pdb=" O ARG P 382 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N ASN P 387 " --> pdb=" O LEU P 383 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N LEU P 390 " --> pdb=" O LYS P 386 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N LEU P 391 " --> pdb=" O ASN P 387 " (cutoff:3.500A) Processing helix chain 'P' and resid 404 through 420 Processing helix chain 'P' and resid 422 through 430 removed outlier: 3.528A pdb=" N ARG P 426 " --> pdb=" O ARG P 423 " (cutoff:3.500A) Processing helix chain 'P' and resid 433 through 442 removed outlier: 4.740A pdb=" N HIS P 442 " --> pdb=" O MET P 438 " (cutoff:3.500A) Processing helix chain 'P' and resid 446 through 459 Processing helix chain 'Q' and resid 15 through 36 Processing helix chain 'Q' and resid 43 through 57 removed outlier: 3.551A pdb=" N TYR Q 49 " --> pdb=" O ILE Q 45 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N ASP Q 51 " --> pdb=" O GLU Q 47 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N VAL Q 52 " --> pdb=" O ASP Q 48 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N TRP Q 55 " --> pdb=" O ASP Q 51 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA Q 56 " --> pdb=" O VAL Q 52 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 70 Processing helix chain 'Q' and resid 78 through 97 Processing helix chain 'Q' and resid 105 through 117 Processing helix chain 'Q' and resid 125 through 142 removed outlier: 4.401A pdb=" N ASN Q 142 " --> pdb=" O ASP Q 138 " (cutoff:3.500A) Processing helix chain 'Q' and resid 147 through 166 Processing helix chain 'Q' and resid 173 through 187 Processing helix chain 'Q' and resid 193 through 206 Processing helix chain 'Q' and resid 219 through 236 Proline residue: Q 235 - end of helix Processing helix chain 'Q' and resid 240 through 251 removed outlier: 3.754A pdb=" N SER Q 250 " --> pdb=" O LEU Q 246 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N SER Q 251 " --> pdb=" O SER Q 247 " (cutoff:3.500A) Processing helix chain 'Q' and resid 257 through 272 Processing helix chain 'R' and resid 10 through 12 No H-bonds generated for 'chain 'R' and resid 10 through 12' Processing helix chain 'R' and resid 15 through 36 Processing helix chain 'R' and resid 43 through 57 removed outlier: 4.894A pdb=" N ASP R 51 " --> pdb=" O GLU R 47 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N VAL R 52 " --> pdb=" O ASP R 48 " (cutoff:3.500A) removed outlier: 5.280A pdb=" N TRP R 55 " --> pdb=" O ASP R 51 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N ALA R 56 " --> pdb=" O VAL R 52 " (cutoff:3.500A) Processing helix chain 'R' and resid 62 through 70 Processing helix chain 'R' and resid 78 through 98 removed outlier: 3.653A pdb=" N ILE R 98 " --> pdb=" O LEU R 94 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 116 Processing helix chain 'R' and resid 125 through 140 Processing helix chain 'R' and resid 147 through 166 Processing helix chain 'R' and resid 173 through 187 Processing helix chain 'R' and resid 193 through 206 Processing helix chain 'R' and resid 219 through 233 removed outlier: 3.533A pdb=" N TYR R 232 " --> pdb=" O THR R 228 " (cutoff:3.500A) Processing helix chain 'R' and resid 240 through 251 removed outlier: 3.752A pdb=" N SER R 251 " --> pdb=" O SER R 247 " (cutoff:3.500A) Processing helix chain 'R' and resid 257 through 273 Processing helix chain 'S' and resid 15 through 36 Processing helix chain 'S' and resid 43 through 57 removed outlier: 3.576A pdb=" N TYR S 49 " --> pdb=" O ILE S 45 " (cutoff:3.500A) removed outlier: 4.993A pdb=" N ASP S 51 " --> pdb=" O GLU S 47 " (cutoff:3.500A) removed outlier: 6.436A pdb=" N VAL S 52 " --> pdb=" O ASP S 48 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE S 54 " --> pdb=" O GLN S 50 " (cutoff:3.500A) removed outlier: 5.155A pdb=" N TRP S 55 " --> pdb=" O ASP S 51 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N ALA S 56 " --> pdb=" O VAL S 52 " (cutoff:3.500A) Processing helix chain 'S' and resid 62 through 70 Processing helix chain 'S' and resid 78 through 97 Processing helix chain 'S' and resid 105 through 117 Processing helix chain 'S' and resid 121 through 123 No H-bonds generated for 'chain 'S' and resid 121 through 123' Processing helix chain 'S' and resid 125 through 140 Processing helix chain 'S' and resid 147 through 166 Processing helix chain 'S' and resid 173 through 187 Processing helix chain 'S' and resid 193 through 206 Processing helix chain 'S' and resid 219 through 233 Processing helix chain 'S' and resid 240 through 251 removed outlier: 3.943A pdb=" N SER S 251 " --> pdb=" O SER S 247 " (cutoff:3.500A) Processing helix chain 'S' and resid 257 through 271 removed outlier: 3.648A pdb=" N ASN S 270 " --> pdb=" O ILE S 266 " (cutoff:3.500A) Processing helix chain 'a' and resid 19 through 32 removed outlier: 4.263A pdb=" N TYR a 23 " --> pdb=" O SER a 19 " (cutoff:3.500A) removed outlier: 5.292A pdb=" N CYS a 24 " --> pdb=" O GLU a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 52 through 74 Processing helix chain 'a' and resid 92 through 137 removed outlier: 3.541A pdb=" N GLU a 110 " --> pdb=" O GLU a 107 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ASN a 112 " --> pdb=" O LYS a 109 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU a 118 " --> pdb=" O GLN a 115 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N GLN a 136 " --> pdb=" O ARG a 133 " (cutoff:3.500A) Processing helix chain 'a' and resid 177 through 190 Proline residue: a 181 - end of helix removed outlier: 3.551A pdb=" N VAL a 190 " --> pdb=" O LEU a 187 " (cutoff:3.500A) Processing helix chain 'a' and resid 226 through 239 Processing helix chain 'a' and resid 251 through 309 removed outlier: 5.064A pdb=" N ARG a 291 " --> pdb=" O ALA a 287 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N VAL a 292 " --> pdb=" O LYS a 288 " (cutoff:3.500A) Processing helix chain 'a' and resid 327 through 342 removed outlier: 3.571A pdb=" N LEU a 330 " --> pdb=" O VAL a 327 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ASP a 331 " --> pdb=" O THR a 328 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ARG a 339 " --> pdb=" O ALA a 336 " (cutoff:3.500A) Processing helix chain 'a' and resid 372 through 381 removed outlier: 4.035A pdb=" N TYR a 381 " --> pdb=" O ILE a 377 " (cutoff:3.500A) Processing helix chain 'a' and resid 391 through 406 removed outlier: 4.069A pdb=" N ILE a 397 " --> pdb=" O PRO a 393 " (cutoff:3.500A) Proline residue: a 400 - end of helix Processing helix chain 'a' and resid 410 through 425 Processing helix chain 'a' and resid 427 through 432 removed outlier: 4.246A pdb=" N SER a 432 " --> pdb=" O SER a 428 " (cutoff:3.500A) Processing helix chain 'a' and resid 438 through 445 Processing helix chain 'a' and resid 447 through 463 Processing helix chain 'a' and resid 482 through 485 No H-bonds generated for 'chain 'a' and resid 482 through 485' Processing helix chain 'a' and resid 491 through 498 removed outlier: 3.622A pdb=" N LEU a 495 " --> pdb=" O THR a 491 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N SER a 498 " --> pdb=" O THR a 494 " (cutoff:3.500A) Processing helix chain 'a' and resid 521 through 524 Processing helix chain 'a' and resid 529 through 562 Processing helix chain 'a' and resid 566 through 571 Processing helix chain 'a' and resid 573 through 597 removed outlier: 4.149A pdb=" N TYR a 586 " --> pdb=" O SER a 582 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU a 587 " --> pdb=" O LEU a 583 " (cutoff:3.500A) Processing helix chain 'a' and resid 600 through 602 No H-bonds generated for 'chain 'a' and resid 600 through 602' Processing helix chain 'a' and resid 609 through 617 Processing helix chain 'a' and resid 633 through 652 removed outlier: 3.547A pdb=" N CYS a 647 " --> pdb=" O VAL a 643 " (cutoff:3.500A) removed outlier: 3.967A pdb=" N VAL a 648 " --> pdb=" O ALA a 644 " (cutoff:3.500A) Proline residue: a 649 - end of helix Processing helix chain 'a' and resid 654 through 665 Processing helix chain 'a' and resid 714 through 758 removed outlier: 3.786A pdb=" N ILE a 733 " --> pdb=" O CYS a 729 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N THR a 736 " --> pdb=" O CYS a 732 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N TYR a 739 " --> pdb=" O ASN a 735 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N LEU a 740 " --> pdb=" O THR a 736 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N ARG a 741 " --> pdb=" O ALA a 737 " (cutoff:3.500A) removed outlier: 4.851A pdb=" N LEU a 742 " --> pdb=" O SER a 738 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N TRP a 743 " --> pdb=" O TYR a 739 " (cutoff:3.500A) Processing helix chain 'a' and resid 761 through 764 Processing helix chain 'a' and resid 769 through 790 removed outlier: 3.901A pdb=" N GLY a 775 " --> pdb=" O ALA a 771 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N PHE a 778 " --> pdb=" O LEU a 774 " (cutoff:3.500A) Processing helix chain 'a' and resid 794 through 808 Processing helix chain 'a' and resid 812 through 814 No H-bonds generated for 'chain 'a' and resid 812 through 814' Processing helix chain 'a' and resid 828 through 830 No H-bonds generated for 'chain 'a' and resid 828 through 830' Processing helix chain 'b' and resid 3 through 28 Processing helix chain 'b' and resid 37 through 43 Processing helix chain 'b' and resid 46 through 82 removed outlier: 3.774A pdb=" N SER b 61 " --> pdb=" O ALA b 57 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER b 75 " --> pdb=" O ILE b 71 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL b 81 " --> pdb=" O ILE b 77 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N LYS b 82 " --> pdb=" O GLY b 78 " (cutoff:3.500A) Processing helix chain 'b' and resid 84 through 114 removed outlier: 3.855A pdb=" N THR b 88 " --> pdb=" O ARG b 85 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N LYS b 89 " --> pdb=" O ILE b 86 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ASN b 90 " --> pdb=" O LYS b 87 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N TYR b 103 " --> pdb=" O VAL b 100 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N ILE b 106 " --> pdb=" O TYR b 103 " (cutoff:3.500A) Processing helix chain 'b' and resid 123 through 166 removed outlier: 5.861A pdb=" N HIS b 128 " --> pdb=" O LYS b 124 " (cutoff:3.500A) removed outlier: 8.000A pdb=" N ARG b 129 " --> pdb=" O ALA b 125 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ASN b 130 " --> pdb=" O ILE b 126 " (cutoff:3.500A) Processing helix chain 'b' and resid 172 through 198 removed outlier: 4.604A pdb=" N ILE b 178 " --> pdb=" O VAL b 174 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N VAL b 179 " --> pdb=" O LYS b 175 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N GLU b 180 " --> pdb=" O ILE b 176 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ILE b 186 " --> pdb=" O PHE b 182 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLY b 187 " --> pdb=" O GLY b 183 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ALA b 194 " --> pdb=" O GLY b 190 " (cutoff:3.500A) Processing helix chain 'c' and resid 310 through 312 No H-bonds generated for 'chain 'c' and resid 310 through 312' Processing helix chain 'c' and resid 417 through 441 removed outlier: 4.022A pdb=" N PHE c 428 " --> pdb=" O LEU c 424 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N PHE c 431 " --> pdb=" O LEU c 427 " (cutoff:3.500A) Processing helix chain 'd' and resid 5 through 7 No H-bonds generated for 'chain 'd' and resid 5 through 7' Processing helix chain 'd' and resid 9 through 25 removed outlier: 7.108A pdb=" N TYR d 15 " --> pdb=" O VAL d 11 " (cutoff:3.500A) removed outlier: 5.458A pdb=" N LEU d 16 " --> pdb=" O ASP d 12 " (cutoff:3.500A) Processing helix chain 'd' and resid 30 through 38 removed outlier: 4.752A pdb=" N GLN d 38 " --> pdb=" O LEU d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 42 through 51 removed outlier: 3.983A pdb=" N SER d 51 " --> pdb=" O LEU d 47 " (cutoff:3.500A) Processing helix chain 'd' and resid 67 through 88 Processing helix chain 'd' and resid 91 through 117 removed outlier: 3.507A pdb=" N PHE d 96 " --> pdb=" O PRO d 92 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N SER d 103 " --> pdb=" O PHE d 99 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N TYR d 104 " --> pdb=" O ILE d 100 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N ASP d 107 " --> pdb=" O SER d 103 " (cutoff:3.500A) Processing helix chain 'd' and resid 122 through 128 Proline residue: d 127 - end of helix Processing helix chain 'd' and resid 131 through 133 No H-bonds generated for 'chain 'd' and resid 131 through 133' Processing helix chain 'd' and resid 139 through 143 Processing helix chain 'd' and resid 147 through 157 Processing helix chain 'd' and resid 159 through 167 removed outlier: 4.075A pdb=" N ALA d 162 " --> pdb=" O PRO d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 170 through 173 No H-bonds generated for 'chain 'd' and resid 170 through 173' Processing helix chain 'd' and resid 178 through 199 Processing helix chain 'd' and resid 203 through 227 Proline residue: d 210 - end of helix Processing helix chain 'd' and resid 234 through 240 Processing helix chain 'd' and resid 251 through 257 Processing helix chain 'd' and resid 261 through 270 removed outlier: 4.414A pdb=" N TYR d 270 " --> pdb=" O ASN d 266 " (cutoff:3.500A) Processing helix chain 'd' and resid 272 through 279 Processing helix chain 'd' and resid 290 through 307 removed outlier: 3.808A pdb=" N LEU d 304 " --> pdb=" O LYS d 300 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N ALA d 305 " --> pdb=" O LEU d 301 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N PHE d 306 " --> pdb=" O ASN d 302 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU d 307 " --> pdb=" O LYS d 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 312 through 337 removed outlier: 3.614A pdb=" N TYR d 316 " --> pdb=" O GLY d 313 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ALA d 317 " --> pdb=" O VAL d 314 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N GLU d 323 " --> pdb=" O LYS d 320 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL d 330 " --> pdb=" O ARG d 327 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE d 336 " --> pdb=" O ALA d 333 " (cutoff:3.500A) Processing helix chain 'd' and resid 341 through 346 removed outlier: 5.357A pdb=" N ASP d 345 " --> pdb=" O ALA d 342 " (cutoff:3.500A) Processing helix chain 'e' and resid 6 through 27 removed outlier: 3.690A pdb=" N GLY e 24 " --> pdb=" O ILE e 20 " (cutoff:3.500A) Proline residue: e 25 - end of helix Processing helix chain 'e' and resid 34 through 59 Processing helix chain 'e' and resid 70 through 77 removed outlier: 4.548A pdb=" N ARG e 77 " --> pdb=" O ILE e 73 " (cutoff:3.500A) Processing helix chain 'f' and resid 8 through 34 Processing helix chain 'f' and resid 38 through 43 removed outlier: 3.633A pdb=" N ILE f 41 " --> pdb=" O ALA f 38 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N GLU f 42 " --> pdb=" O VAL f 39 " (cutoff:3.500A) Processing helix chain 'f' and resid 48 through 51 removed outlier: 3.524A pdb=" N PHE f 51 " --> pdb=" O GLU f 48 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 48 through 51' Processing helix chain 'f' and resid 56 through 89 removed outlier: 4.145A pdb=" N ARG f 88 " --> pdb=" O PHE f 84 " (cutoff:3.500A) Processing helix chain 'g' and resid 11 through 45 removed outlier: 3.807A pdb=" N PHE g 14 " --> pdb=" O SER g 11 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA g 22 " --> pdb=" O ALA g 19 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N PHE g 25 " --> pdb=" O ALA g 22 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N TYR g 32 " --> pdb=" O GLY g 29 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N LYS g 36 " --> pdb=" O GLY g 33 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N SER g 37 " --> pdb=" O THR g 34 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 79 removed outlier: 4.484A pdb=" N MET g 53 " --> pdb=" O GLU g 50 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N ILE g 56 " --> pdb=" O MET g 53 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ILE g 57 " --> pdb=" O LYS g 54 " (cutoff:3.500A) Proline residue: g 58 - end of helix removed outlier: 3.540A pdb=" N MET g 61 " --> pdb=" O PRO g 58 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR g 68 " --> pdb=" O ILE g 65 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N VAL g 71 " --> pdb=" O TYR g 68 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL g 74 " --> pdb=" O VAL g 71 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN g 78 " --> pdb=" O LEU g 75 " (cutoff:3.500A) Processing helix chain 'g' and resid 86 through 123 removed outlier: 3.726A pdb=" N SER g 102 " --> pdb=" O SER g 98 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG g 119 " --> pdb=" O ASP g 115 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N GLN g 123 " --> pdb=" O ARG g 119 " (cutoff:3.500A) Processing helix chain 'g' and resid 125 through 153 removed outlier: 4.103A pdb=" N VAL g 129 " --> pdb=" O ARG g 126 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N MET g 131 " --> pdb=" O PHE g 128 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N PHE g 137 " --> pdb=" O ILE g 134 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ILE g 147 " --> pdb=" O TYR g 144 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU g 152 " --> pdb=" O ALA g 149 " (cutoff:3.500A) Processing helix chain 'h' and resid 11 through 45 removed outlier: 3.523A pdb=" N PHE h 14 " --> pdb=" O SER h 11 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER h 20 " --> pdb=" O MET h 17 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA h 22 " --> pdb=" O ALA h 19 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL h 24 " --> pdb=" O SER h 21 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N PHE h 25 " --> pdb=" O ALA h 22 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY h 33 " --> pdb=" O ALA h 30 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N LYS h 36 " --> pdb=" O GLY h 33 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER h 37 " --> pdb=" O THR h 34 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N GLY h 38 " --> pdb=" O ALA h 35 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ALA h 43 " --> pdb=" O GLY h 40 " (cutoff:3.500A) Processing helix chain 'h' and resid 49 through 79 removed outlier: 4.332A pdb=" N MET h 53 " --> pdb=" O GLU h 50 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LYS h 54 " --> pdb=" O LEU h 51 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE h 57 " --> pdb=" O LYS h 54 " (cutoff:3.500A) Proline residue: h 58 - end of helix removed outlier: 3.514A pdb=" N VAL h 74 " --> pdb=" O VAL h 71 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN h 78 " --> pdb=" O LEU h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 86 through 123 removed outlier: 3.836A pdb=" N GLN h 123 " --> pdb=" O ARG h 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 125 through 154 removed outlier: 3.917A pdb=" N VAL h 129 " --> pdb=" O ARG h 126 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N VAL h 140 " --> pdb=" O PHE h 137 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N VAL h 148 " --> pdb=" O GLY h 145 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU h 152 " --> pdb=" O ALA h 149 " (cutoff:3.500A) Processing helix chain 'i' and resid 11 through 46 removed outlier: 4.153A pdb=" N GLY i 15 " --> pdb=" O SER i 11 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER i 26 " --> pdb=" O ALA i 22 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N VAL i 46 " --> pdb=" O ALA i 42 " (cutoff:3.500A) Processing helix chain 'i' and resid 52 through 55 No H-bonds generated for 'chain 'i' and resid 52 through 55' Processing helix chain 'i' and resid 57 through 79 removed outlier: 3.503A pdb=" N ALA i 66 " --> pdb=" O ALA i 62 " (cutoff:3.500A) Processing helix chain 'i' and resid 86 through 123 removed outlier: 3.556A pdb=" N GLN i 123 " --> pdb=" O ARG i 119 " (cutoff:3.500A) Processing helix chain 'i' and resid 125 through 154 removed outlier: 3.718A pdb=" N VAL i 129 " --> pdb=" O ARG i 126 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ILE i 134 " --> pdb=" O MET i 131 " (cutoff:3.500A) removed outlier: 4.573A pdb=" N VAL i 140 " --> pdb=" O PHE i 137 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU i 152 " --> pdb=" O ALA i 149 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N SER i 153 " --> pdb=" O LEU i 150 " (cutoff:3.500A) Processing helix chain 'j' and resid 12 through 45 removed outlier: 3.783A pdb=" N MET j 23 " --> pdb=" O ALA j 19 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER j 37 " --> pdb=" O GLY j 33 " (cutoff:3.500A) Processing helix chain 'j' and resid 49 through 79 removed outlier: 4.306A pdb=" N MET j 53 " --> pdb=" O GLU j 50 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N ILE j 56 " --> pdb=" O MET j 53 " (cutoff:3.500A) Proline residue: j 58 - end of helix removed outlier: 3.519A pdb=" N MET j 61 " --> pdb=" O PRO j 58 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL j 74 " --> pdb=" O VAL j 71 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE j 76 " --> pdb=" O ALA j 73 " (cutoff:3.500A) Processing helix chain 'j' and resid 86 through 123 removed outlier: 3.676A pdb=" N ARG j 119 " --> pdb=" O ASP j 115 " (cutoff:3.500A) Processing helix chain 'j' and resid 125 through 154 removed outlier: 3.776A pdb=" N PHE j 128 " --> pdb=" O PRO j 125 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N VAL j 129 " --> pdb=" O ARG j 126 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE j 136 " --> pdb=" O LEU j 133 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N VAL j 140 " --> pdb=" O PHE j 137 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL j 148 " --> pdb=" O GLY j 145 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N SER j 153 " --> pdb=" O LEU j 150 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 47 removed outlier: 4.604A pdb=" N SER k 12 " --> pdb=" O GLU k 9 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N PHE k 14 " --> pdb=" O SER k 11 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ALA k 22 " --> pdb=" O ALA k 19 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N VAL k 24 " --> pdb=" O SER k 21 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N PHE k 25 " --> pdb=" O ALA k 22 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY k 33 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LYS k 36 " --> pdb=" O GLY k 33 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N VAL k 46 " --> pdb=" O ALA k 43 " (cutoff:3.500A) Processing helix chain 'k' and resid 49 through 51 No H-bonds generated for 'chain 'k' and resid 49 through 51' Processing helix chain 'k' and resid 54 through 79 Proline residue: k 58 - end of helix removed outlier: 3.502A pdb=" N VAL k 71 " --> pdb=" O TYR k 68 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL k 72 " --> pdb=" O GLY k 69 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ASN k 78 " --> pdb=" O LEU k 75 " (cutoff:3.500A) Processing helix chain 'k' and resid 86 through 123 Processing helix chain 'k' and resid 125 through 154 removed outlier: 4.178A pdb=" N VAL k 129 " --> pdb=" O ARG k 126 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N VAL k 140 " --> pdb=" O PHE k 137 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU k 152 " --> pdb=" O ALA k 149 " (cutoff:3.500A) Processing helix chain 'l' and resid 9 through 45 removed outlier: 4.285A pdb=" N SER l 12 " --> pdb=" O GLU l 9 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N PHE l 14 " --> pdb=" O SER l 11 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N MET l 17 " --> pdb=" O PHE l 14 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N VAL l 24 " --> pdb=" O SER l 21 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N PHE l 25 " --> pdb=" O ALA l 22 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLY l 33 " --> pdb=" O ALA l 30 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N LYS l 36 " --> pdb=" O GLY l 33 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N SER l 37 " --> pdb=" O THR l 34 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ILE l 41 " --> pdb=" O GLY l 38 " (cutoff:3.500A) Processing helix chain 'l' and resid 49 through 79 removed outlier: 4.227A pdb=" N MET l 53 " --> pdb=" O GLU l 50 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ILE l 56 " --> pdb=" O MET l 53 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ILE l 57 " --> pdb=" O LYS l 54 " (cutoff:3.500A) Proline residue: l 58 - end of helix removed outlier: 3.608A pdb=" N ILE l 76 " --> pdb=" O ALA l 73 " (cutoff:3.500A) Processing helix chain 'l' and resid 86 through 123 removed outlier: 3.758A pdb=" N GLN l 123 " --> pdb=" O ARG l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 125 through 154 removed outlier: 3.533A pdb=" N VAL l 129 " --> pdb=" O ARG l 126 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ILE l 132 " --> pdb=" O VAL l 129 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL l 140 " --> pdb=" O PHE l 137 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL l 148 " --> pdb=" O GLY l 145 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LEU l 152 " --> pdb=" O ALA l 149 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N SER l 153 " --> pdb=" O LEU l 150 " (cutoff:3.500A) Processing helix chain 'm' and resid 11 through 47 removed outlier: 3.835A pdb=" N GLY m 15 " --> pdb=" O SER m 11 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N SER m 26 " --> pdb=" O ALA m 22 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N VAL m 46 " --> pdb=" O ALA m 42 " (cutoff:3.500A) removed outlier: 5.149A pdb=" N MET m 47 " --> pdb=" O ALA m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 49 through 51 No H-bonds generated for 'chain 'm' and resid 49 through 51' Processing helix chain 'm' and resid 54 through 79 removed outlier: 3.662A pdb=" N ILE m 57 " --> pdb=" O LYS m 54 " (cutoff:3.500A) Proline residue: m 58 - end of helix removed outlier: 3.544A pdb=" N VAL m 72 " --> pdb=" O GLY m 69 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE m 76 " --> pdb=" O ALA m 73 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N ASN m 78 " --> pdb=" O LEU m 75 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 123 removed outlier: 3.702A pdb=" N SER m 102 " --> pdb=" O SER m 98 " (cutoff:3.500A) Processing helix chain 'm' and resid 125 through 154 removed outlier: 3.786A pdb=" N VAL m 129 " --> pdb=" O ARG m 126 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N VAL m 140 " --> pdb=" O PHE m 137 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N TYR m 144 " --> pdb=" O LEU m 141 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL m 148 " --> pdb=" O GLY m 145 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LEU m 152 " --> pdb=" O ALA m 149 " (cutoff:3.500A) Processing helix chain 'n' and resid 9 through 45 removed outlier: 4.093A pdb=" N SER n 12 " --> pdb=" O GLU n 9 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N PHE n 14 " --> pdb=" O SER n 11 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N SER n 20 " --> pdb=" O MET n 17 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N VAL n 24 " --> pdb=" O SER n 21 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N PHE n 25 " --> pdb=" O ALA n 22 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET n 28 " --> pdb=" O PHE n 25 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLY n 33 " --> pdb=" O ALA n 30 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N LYS n 36 " --> pdb=" O GLY n 33 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N SER n 37 " --> pdb=" O THR n 34 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLY n 38 " --> pdb=" O ALA n 35 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE n 41 " --> pdb=" O GLY n 38 " (cutoff:3.500A) Processing helix chain 'n' and resid 49 through 79 removed outlier: 3.648A pdb=" N ILE n 52 " --> pdb=" O PRO n 49 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N MET n 53 " --> pdb=" O GLU n 50 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE n 56 " --> pdb=" O MET n 53 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE n 57 " --> pdb=" O LYS n 54 " (cutoff:3.500A) Proline residue: n 58 - end of helix removed outlier: 3.646A pdb=" N ILE n 76 " --> pdb=" O ALA n 73 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN n 78 " --> pdb=" O LEU n 75 " (cutoff:3.500A) Processing helix chain 'n' and resid 86 through 123 removed outlier: 3.667A pdb=" N SER n 102 " --> pdb=" O SER n 98 " (cutoff:3.500A) Processing helix chain 'n' and resid 125 through 154 removed outlier: 3.768A pdb=" N VAL n 129 " --> pdb=" O ARG n 126 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N VAL n 140 " --> pdb=" O PHE n 137 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU n 152 " --> pdb=" O ALA n 149 " (cutoff:3.500A) Processing helix chain 'o' and resid 11 through 45 removed outlier: 3.813A pdb=" N PHE o 14 " --> pdb=" O SER o 11 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N SER o 20 " --> pdb=" O MET o 17 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N VAL o 24 " --> pdb=" O SER o 21 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N PHE o 25 " --> pdb=" O ALA o 22 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA o 30 " --> pdb=" O ALA o 27 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N TYR o 32 " --> pdb=" O GLY o 29 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N GLY o 33 " --> pdb=" O ALA o 30 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N LYS o 36 " --> pdb=" O GLY o 33 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N SER o 37 " --> pdb=" O THR o 34 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ALA o 42 " --> pdb=" O THR o 39 " (cutoff:3.500A) Processing helix chain 'o' and resid 49 through 79 removed outlier: 4.069A pdb=" N ILE o 52 " --> pdb=" O PRO o 49 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N MET o 53 " --> pdb=" O GLU o 50 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS o 54 " --> pdb=" O LEU o 51 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ILE o 57 " --> pdb=" O LYS o 54 " (cutoff:3.500A) Proline residue: o 58 - end of helix removed outlier: 3.586A pdb=" N TYR o 68 " --> pdb=" O ILE o 65 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL o 72 " --> pdb=" O GLY o 69 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ILE o 76 " --> pdb=" O ALA o 73 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN o 78 " --> pdb=" O LEU o 75 " (cutoff:3.500A) Processing helix chain 'o' and resid 86 through 123 removed outlier: 3.648A pdb=" N GLN o 123 " --> pdb=" O ARG o 119 " (cutoff:3.500A) Processing helix chain 'o' and resid 125 through 153 removed outlier: 3.898A pdb=" N VAL o 129 " --> pdb=" O ARG o 126 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ILE o 132 " --> pdb=" O VAL o 129 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N VAL o 140 " --> pdb=" O PHE o 137 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N VAL o 148 " --> pdb=" O GLY o 145 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU o 152 " --> pdb=" O ALA o 149 " (cutoff:3.500A) Processing helix chain 'p' and resid 303 through 329 Processing helix chain 'p' and resid 336 through 339 No H-bonds generated for 'chain 'p' and resid 336 through 339' Processing sheet with id= A, first strand: chain 'A' and resid 20 through 25 removed outlier: 6.580A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.874A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ARG A 56 " --> pdb=" O THR A 63 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N GLN A 65 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N ILE A 54 " --> pdb=" O GLN A 65 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 87 through 90 Processing sheet with id= C, first strand: chain 'A' and resid 183 through 185 removed outlier: 7.079A pdb=" N ILE A 166 " --> pdb=" O TYR A 153 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N ILE A 155 " --> pdb=" O HIS A 164 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N HIS A 164 " --> pdb=" O ILE A 155 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 219 through 221 removed outlier: 4.287A pdb=" N ARG A 391 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL A 271 " --> pdb=" O SER A 345 " (cutoff:3.500A) removed outlier: 7.984A pdb=" N MET A 347 " --> pdb=" O VAL A 271 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ILE A 273 " --> pdb=" O MET A 347 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 246 through 248 removed outlier: 6.677A pdb=" N VAL A 431 " --> pdb=" O ALA A 247 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'A' and resid 295 through 298 Processing sheet with id= G, first strand: chain 'A' and resid 175 through 179 removed outlier: 6.528A pdb=" N GLU A 193 " --> pdb=" O THR A 177 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N ILE A 179 " --> pdb=" O VAL A 191 " (cutoff:3.500A) removed outlier: 7.928A pdb=" N VAL A 191 " --> pdb=" O ILE A 179 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N LEU A 203 " --> pdb=" O VAL A 191 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N GLU A 193 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N GLU A 201 " --> pdb=" O GLU A 193 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N GLU A 195 " --> pdb=" O VAL A 199 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N VAL A 199 " --> pdb=" O GLU A 195 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 18 through 20 removed outlier: 6.770A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N VAL B 21 " --> pdb=" O CYS B 32 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 87 through 91 Processing sheet with id= J, first strand: chain 'B' and resid 183 through 185 removed outlier: 5.328A pdb=" N GLU B 134 " --> pdb=" O ASN B 157 " (cutoff:3.500A) removed outlier: 6.987A pdb=" N ILE B 166 " --> pdb=" O TYR B 153 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ILE B 155 " --> pdb=" O HIS B 164 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N HIS B 164 " --> pdb=" O ILE B 155 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'B' and resid 146 through 148 removed outlier: 6.479A pdb=" N GLU B 193 " --> pdb=" O THR B 177 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'B' and resid 219 through 221 removed outlier: 4.268A pdb=" N ARG B 391 " --> pdb=" O LEU B 221 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N VAL B 271 " --> pdb=" O SER B 345 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N MET B 347 " --> pdb=" O VAL B 271 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ILE B 273 " --> pdb=" O MET B 347 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'B' and resid 245 through 247 removed outlier: 6.112A pdb=" N ILE B 406 " --> pdb=" O THR B 246 " (cutoff:3.500A) No H-bonds generated for sheet with id= M Processing sheet with id= N, first strand: chain 'B' and resid 295 through 298 Processing sheet with id= O, first strand: chain 'C' and resid 78 through 80 removed outlier: 6.492A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.029A pdb=" N VAL C 28 " --> pdb=" O VAL C 24 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG C 56 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 5.716A pdb=" N GLN C 65 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N ILE C 54 " --> pdb=" O GLN C 65 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 5.810A pdb=" N LYS C 84 " --> pdb=" O LEU C 42 " (cutoff:3.500A) removed outlier: 7.385A pdb=" N ARG C 44 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N THR C 82 " --> pdb=" O ARG C 44 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'C' and resid 87 through 90 Processing sheet with id= Q, first strand: chain 'C' and resid 183 through 186 removed outlier: 6.995A pdb=" N ILE C 166 " --> pdb=" O TYR C 153 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N ILE C 155 " --> pdb=" O HIS C 164 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N HIS C 164 " --> pdb=" O ILE C 155 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'C' and resid 431 through 433 removed outlier: 7.925A pdb=" N THR C 246 " --> pdb=" O VAL C 404 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N ILE C 406 " --> pdb=" O THR C 246 " (cutoff:3.500A) removed outlier: 7.534A pdb=" N ILE C 248 " --> pdb=" O ILE C 406 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N GLY C 408 " --> pdb=" O ILE C 248 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'C' and resid 295 through 298 Processing sheet with id= T, first strand: chain 'C' and resid 390 through 393 Processing sheet with id= U, first strand: chain 'C' and resid 175 through 179 removed outlier: 6.402A pdb=" N GLU C 193 " --> pdb=" O THR C 177 " (cutoff:3.500A) removed outlier: 4.584A pdb=" N ILE C 179 " --> pdb=" O VAL C 191 " (cutoff:3.500A) removed outlier: 7.840A pdb=" N VAL C 191 " --> pdb=" O ILE C 179 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N LEU C 203 " --> pdb=" O VAL C 191 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLU C 193 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 6.773A pdb=" N GLU C 201 " --> pdb=" O GLU C 193 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N GLU C 195 " --> pdb=" O VAL C 199 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N VAL C 199 " --> pdb=" O GLU C 195 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'D' and resid 50 through 54 removed outlier: 6.579A pdb=" N ILE D 59 " --> pdb=" O SER D 51 " (cutoff:3.500A) removed outlier: 4.606A pdb=" N VAL D 53 " --> pdb=" O LEU D 57 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N LEU D 57 " --> pdb=" O VAL D 53 " (cutoff:3.500A) removed outlier: 5.900A pdb=" N GLN D 97 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N VAL D 86 " --> pdb=" O GLN D 97 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'D' and resid 120 through 123 Processing sheet with id= X, first strand: chain 'D' and resid 130 through 133 removed outlier: 3.884A pdb=" N ARG D 130 " --> pdb=" O VAL D 257 " (cutoff:3.500A) removed outlier: 8.316A pdb=" N CYS D 258 " --> pdb=" O PHE D 227 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N ILE D 229 " --> pdb=" O CYS D 258 " (cutoff:3.500A) removed outlier: 8.026A pdb=" N PHE D 260 " --> pdb=" O ILE D 229 " (cutoff:3.500A) removed outlier: 6.253A pdb=" N PHE D 231 " --> pdb=" O PHE D 260 " (cutoff:3.500A) removed outlier: 6.570A pdb=" N HIS D 292 " --> pdb=" O ALA D 228 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N VAL D 230 " --> pdb=" O HIS D 292 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N LEU D 294 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 7.413A pdb=" N ALA D 232 " --> pdb=" O LEU D 294 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N ILE D 296 " --> pdb=" O ALA D 232 " (cutoff:3.500A) removed outlier: 6.201A pdb=" N SER D 347 " --> pdb=" O VAL D 293 " (cutoff:3.500A) removed outlier: 7.189A pdb=" N VAL D 295 " --> pdb=" O SER D 347 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N THR D 349 " --> pdb=" O VAL D 295 " (cutoff:3.500A) removed outlier: 8.027A pdb=" N LEU D 297 " --> pdb=" O THR D 349 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ILE D 351 " --> pdb=" O LEU D 297 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'D' and resid 376 through 378 Processing sheet with id= Z, first strand: chain 'E' and resid 50 through 54 removed outlier: 6.510A pdb=" N ILE E 59 " --> pdb=" O SER E 51 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N VAL E 53 " --> pdb=" O LEU E 57 " (cutoff:3.500A) removed outlier: 6.888A pdb=" N LEU E 57 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU E 88 " --> pdb=" O VAL E 95 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.576A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'E' and resid 120 through 123 Processing sheet with id= AB, first strand: chain 'E' and resid 130 through 133 removed outlier: 3.769A pdb=" N ARG E 130 " --> pdb=" O VAL E 257 " (cutoff:3.500A) removed outlier: 9.077A pdb=" N CYS E 258 " --> pdb=" O PHE E 227 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ILE E 229 " --> pdb=" O CYS E 258 " (cutoff:3.500A) removed outlier: 7.977A pdb=" N PHE E 260 " --> pdb=" O ILE E 229 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N PHE E 231 " --> pdb=" O PHE E 260 " (cutoff:3.500A) removed outlier: 6.164A pdb=" N HIS E 292 " --> pdb=" O ALA E 228 " (cutoff:3.500A) removed outlier: 7.599A pdb=" N VAL E 230 " --> pdb=" O HIS E 292 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N LEU E 294 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N ALA E 232 " --> pdb=" O LEU E 294 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N ILE E 296 " --> pdb=" O ALA E 232 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N SER E 347 " --> pdb=" O VAL E 293 " (cutoff:3.500A) removed outlier: 7.194A pdb=" N VAL E 295 " --> pdb=" O SER E 347 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N THR E 349 " --> pdb=" O VAL E 295 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N LEU E 297 " --> pdb=" O THR E 349 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N ILE E 351 " --> pdb=" O LEU E 297 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'E' and resid 376 through 379 removed outlier: 7.570A pdb=" N VAL E 379 " --> pdb=" O PRO E 190 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N PHE E 192 " --> pdb=" O VAL E 379 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'F' and resid 45 through 47 removed outlier: 3.998A pdb=" N LEU F 45 " --> pdb=" O PHE F 114 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLY F 52 " --> pdb=" O ILE F 59 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'F' and resid 120 through 123 Processing sheet with id= AF, first strand: chain 'F' and resid 130 through 133 removed outlier: 4.019A pdb=" N ARG F 130 " --> pdb=" O VAL F 257 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N ILE F 229 " --> pdb=" O CYS F 258 " (cutoff:3.500A) removed outlier: 7.536A pdb=" N PHE F 260 " --> pdb=" O ILE F 229 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N PHE F 231 " --> pdb=" O PHE F 260 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N SER F 347 " --> pdb=" O VAL F 293 " (cutoff:3.500A) removed outlier: 6.991A pdb=" N VAL F 295 " --> pdb=" O SER F 347 " (cutoff:3.500A) removed outlier: 6.704A pdb=" N THR F 349 " --> pdb=" O VAL F 295 " (cutoff:3.500A) removed outlier: 8.044A pdb=" N LEU F 297 " --> pdb=" O THR F 349 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N ILE F 351 " --> pdb=" O LEU F 297 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'F' and resid 376 through 379 removed outlier: 7.294A pdb=" N VAL F 379 " --> pdb=" O PRO F 190 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N PHE F 192 " --> pdb=" O VAL F 379 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'G' and resid 370 through 375 removed outlier: 5.820A pdb=" N GLU G 3 " --> pdb=" O PRO G 323 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ALA G 9 " --> pdb=" O GLN G 317 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'G' and resid 182 through 190 removed outlier: 3.782A pdb=" N SER G 217 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 6.314A pdb=" N ASN G 226 " --> pdb=" O VAL G 215 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N VAL G 215 " --> pdb=" O ASN G 226 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N THR G 228 " --> pdb=" O SER G 213 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N SER G 213 " --> pdb=" O THR G 228 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'H' and resid 92 through 99 Processing sheet with id= AK, first strand: chain 'I' and resid 164 through 167 Processing sheet with id= AL, first strand: chain 'J' and resid 164 through 167 Processing sheet with id= AM, first strand: chain 'K' and resid 164 through 167 Processing sheet with id= AN, first strand: chain 'L' and resid 36 through 38 removed outlier: 9.337A pdb=" N LEU L 37 " --> pdb=" O ILE L 8 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N VAL L 10 " --> pdb=" O LEU L 37 " (cutoff:3.500A) removed outlier: 7.461A pdb=" N ALA L 9 " --> pdb=" O GLY L 62 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ILE L 64 " --> pdb=" O ALA L 9 " (cutoff:3.500A) removed outlier: 7.022A pdb=" N ILE L 11 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N ILE L 66 " --> pdb=" O ILE L 11 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ALA L 87 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 7.803A pdb=" N ILE L 66 " --> pdb=" O ALA L 87 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N LEU L 89 " --> pdb=" O ILE L 66 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'a' and resid 352 through 354 Processing sheet with id= AP, first strand: chain 'a' and resid 243 through 245 removed outlier: 4.050A pdb=" N ALA a 172 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N PHE a 196 " --> pdb=" O PHE a 223 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'c' and resid 408 through 410 removed outlier: 6.673A pdb=" N SER c 362 " --> pdb=" O SER c 409 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N TYR c 254 " --> pdb=" O ARG c 260 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N LEU c 262 " --> pdb=" O VAL c 252 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N VAL c 252 " --> pdb=" O LEU c 262 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'c' and resid 275 through 278 removed outlier: 3.639A pdb=" N TYR c 272 " --> pdb=" O GLU c 275 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'c' and resid 295 through 297 removed outlier: 4.072A pdb=" N ARG c 338 " --> pdb=" O ILE c 320 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ALA c 322 " --> pdb=" O MET c 336 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N MET c 336 " --> pdb=" O ALA c 322 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'c' and resid 338 through 342 4302 hydrogen bonds defined for protein. 10233 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: 26.06 Time building geometry restraints manager: 27.86 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.20 - 1.33: 15266 1.33 - 1.45: 15963 1.45 - 1.58: 41332 1.58 - 1.70: 1 1.70 - 1.83: 724 Bond restraints: 73286 Sorted by residual: bond pdb=" C4 ADP B 801 " pdb=" C5 ADP B 801 " ideal model delta sigma weight residual 1.490 1.349 0.141 2.00e-02 2.50e+03 4.94e+01 bond pdb=" C5 ADP B 801 " pdb=" C6 ADP B 801 " ideal model delta sigma weight residual 1.490 1.388 0.102 2.00e-02 2.50e+03 2.58e+01 bond pdb=" CZ ARG d 327 " pdb=" NH2 ARG d 327 " ideal model delta sigma weight residual 1.330 1.283 0.047 1.30e-02 5.92e+03 1.33e+01 bond pdb=" CZ ARG d 21 " pdb=" NH2 ARG d 21 " ideal model delta sigma weight residual 1.330 1.283 0.047 1.30e-02 5.92e+03 1.29e+01 bond pdb=" CZ ARG C 212 " pdb=" NH2 ARG C 212 " ideal model delta sigma weight residual 1.330 1.284 0.046 1.30e-02 5.92e+03 1.27e+01 ... (remaining 73281 not shown) Histogram of bond angle deviations from ideal: 95.90 - 103.76: 931 103.76 - 111.61: 27614 111.61 - 119.47: 32837 119.47 - 127.32: 37097 127.32 - 135.18: 544 Bond angle restraints: 99023 Sorted by residual: angle pdb=" CA PHE b 40 " pdb=" CB PHE b 40 " pdb=" CG PHE b 40 " ideal model delta sigma weight residual 113.80 120.56 -6.76 1.00e+00 1.00e+00 4.57e+01 angle pdb=" C ARG a 179 " pdb=" N ILE a 180 " pdb=" CA ILE a 180 " ideal model delta sigma weight residual 120.24 124.34 -4.10 6.30e-01 2.52e+00 4.23e+01 angle pdb=" CA PHE a 183 " pdb=" CB PHE a 183 " pdb=" CG PHE a 183 " ideal model delta sigma weight residual 113.80 120.06 -6.26 1.00e+00 1.00e+00 3.92e+01 angle pdb=" CA PHE a 475 " pdb=" CB PHE a 475 " pdb=" CG PHE a 475 " ideal model delta sigma weight residual 113.80 119.96 -6.16 1.00e+00 1.00e+00 3.79e+01 angle pdb=" C ILE o 56 " pdb=" N ILE o 57 " pdb=" CA ILE o 57 " ideal model delta sigma weight residual 120.24 123.99 -3.75 6.30e-01 2.52e+00 3.55e+01 ... (remaining 99018 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 27.89: 43372 27.89 - 55.77: 844 55.77 - 83.66: 144 83.66 - 111.54: 32 111.54 - 139.43: 2 Dihedral angle restraints: 44394 sinusoidal: 17881 harmonic: 26513 Sorted by residual: dihedral pdb=" C5' ADP B 801 " pdb=" O5' ADP B 801 " pdb=" PA ADP B 801 " pdb=" O2A ADP B 801 " ideal model delta sinusoidal sigma weight residual 300.00 160.58 139.43 1 2.00e+01 2.50e-03 4.22e+01 dihedral pdb=" CA PRO i 8 " pdb=" C PRO i 8 " pdb=" N GLU i 9 " pdb=" CA GLU i 9 " ideal model delta harmonic sigma weight residual 180.00 150.99 29.01 0 5.00e+00 4.00e-02 3.37e+01 dihedral pdb=" CA PHE F 227 " pdb=" C PHE F 227 " pdb=" N ALA F 228 " pdb=" CA ALA F 228 " ideal model delta harmonic sigma weight residual 180.00 151.11 28.89 0 5.00e+00 4.00e-02 3.34e+01 ... (remaining 44391 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 7830 0.080 - 0.160: 2836 0.160 - 0.241: 489 0.241 - 0.321: 68 0.321 - 0.401: 13 Chirality restraints: 11236 Sorted by residual: chirality pdb=" CA TYR B 40 " pdb=" N TYR B 40 " pdb=" C TYR B 40 " pdb=" CB TYR B 40 " both_signs ideal model delta sigma weight residual False 2.51 2.11 0.40 2.00e-01 2.50e+01 4.02e+00 chirality pdb=" CA TYR A 40 " pdb=" N TYR A 40 " pdb=" C TYR A 40 " pdb=" CB TYR A 40 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.79e+00 chirality pdb=" CA PHE d 4 " pdb=" N PHE d 4 " pdb=" C PHE d 4 " pdb=" CB PHE d 4 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.09e+00 ... (remaining 11233 not shown) Planarity restraints: 12672 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR D 389 " 0.216 2.00e-02 2.50e+03 1.14e-01 2.59e+02 pdb=" CG TYR D 389 " -0.074 2.00e-02 2.50e+03 pdb=" CD1 TYR D 389 " -0.094 2.00e-02 2.50e+03 pdb=" CD2 TYR D 389 " -0.118 2.00e-02 2.50e+03 pdb=" CE1 TYR D 389 " -0.056 2.00e-02 2.50e+03 pdb=" CE2 TYR D 389 " -0.041 2.00e-02 2.50e+03 pdb=" CZ TYR D 389 " 0.013 2.00e-02 2.50e+03 pdb=" OH TYR D 389 " 0.154 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP a 479 " 0.161 2.00e-02 2.50e+03 8.72e-02 1.90e+02 pdb=" CG TRP a 479 " -0.043 2.00e-02 2.50e+03 pdb=" CD1 TRP a 479 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 TRP a 479 " -0.096 2.00e-02 2.50e+03 pdb=" NE1 TRP a 479 " -0.071 2.00e-02 2.50e+03 pdb=" CE2 TRP a 479 " -0.027 2.00e-02 2.50e+03 pdb=" CE3 TRP a 479 " -0.099 2.00e-02 2.50e+03 pdb=" CZ2 TRP a 479 " 0.107 2.00e-02 2.50e+03 pdb=" CZ3 TRP a 479 " -0.037 2.00e-02 2.50e+03 pdb=" CH2 TRP a 479 " 0.102 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 67 " 0.146 2.00e-02 2.50e+03 9.05e-02 1.64e+02 pdb=" CG TYR A 67 " -0.020 2.00e-02 2.50e+03 pdb=" CD1 TYR A 67 " -0.058 2.00e-02 2.50e+03 pdb=" CD2 TYR A 67 " -0.065 2.00e-02 2.50e+03 pdb=" CE1 TYR A 67 " -0.066 2.00e-02 2.50e+03 pdb=" CE2 TYR A 67 " -0.074 2.00e-02 2.50e+03 pdb=" CZ TYR A 67 " -0.022 2.00e-02 2.50e+03 pdb=" OH TYR A 67 " 0.160 2.00e-02 2.50e+03 ... (remaining 12669 not shown) Histogram of nonbonded interaction distances: 2.49 - 2.97: 34484 2.97 - 3.45: 79997 3.45 - 3.94: 123838 3.94 - 4.42: 138817 4.42 - 4.90: 230839 Nonbonded interactions: 607975 Sorted by model distance: nonbonded pdb=" OH TYR F 303 " pdb=" OD1 ASP F 330 " model vdw 2.489 2.440 nonbonded pdb=" OH TYR E 303 " pdb=" OD1 ASP E 330 " model vdw 2.501 2.440 nonbonded pdb=" OH TYR o 68 " pdb=" OE2 GLU o 139 " model vdw 2.504 2.440 nonbonded pdb=" OE1 GLU B 53 " pdb=" OH TYR B 67 " model vdw 2.511 2.440 nonbonded pdb=" OH TYR k 68 " pdb=" OE2 GLU k 139 " model vdw 2.527 2.440 ... (remaining 607970 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and resid 17 through 616) selection = (chain 'C' and resid 17 through 616) } ncs_group { reference = (chain 'D' and (resid 39 through 213 or resid 226 through 506)) selection = (chain 'E' and resid 39 through 506) selection = (chain 'F' and (resid 39 through 213 or resid 226 through 506)) } ncs_group { reference = chain 'I' selection = chain 'J' selection = chain 'K' } ncs_group { reference = chain 'M' selection = (chain 'N' and resid 5 through 116) selection = (chain 'O' and resid 5 through 116) } ncs_group { reference = (chain 'Q' and resid 12 through 274) selection = (chain 'R' and resid 12 through 274) selection = chain 'S' } ncs_group { reference = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.180 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 10.870 Check model and map are aligned: 0.840 Set scattering table: 0.520 Process input model: 154.710 Find NCS groups from input model: 3.190 Set up NCS constraints: 0.510 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:2.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 176.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7805 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 0.141 73286 Z= 0.785 Angle : 1.652 17.131 99023 Z= 1.124 Chirality : 0.081 0.401 11236 Planarity : 0.015 0.168 12672 Dihedral : 12.253 139.426 27358 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 0.19 Ramachandran Plot: Outliers : 0.17 % Allowed : 3.34 % Favored : 96.49 % Rotamer: Outliers : 0.10 % Allowed : 1.58 % Favored : 98.32 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 1.74 % 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: -0.71 (0.08), residues: 9090 helix: -0.25 (0.06), residues: 5478 sheet: -1.13 (0.19), residues: 691 loop : -0.38 (0.12), residues: 2921 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.161 0.024 TRP a 479 HIS 0.021 0.003 HIS E 292 PHE 0.122 0.014 PHE k 14 TYR 0.216 0.021 TYR D 389 ARG 0.012 0.001 ARG C 400 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3516 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 3508 time to evaluate : 6.445 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9382 (mmm) cc_final: 0.9139 (mmt) REVERT: A 268 ASN cc_start: 0.7900 (p0) cc_final: 0.7675 (p0) REVERT: A 318 MET cc_start: 0.8824 (mmm) cc_final: 0.8084 (mpp) REVERT: A 350 SER cc_start: 0.7998 (t) cc_final: 0.7245 (m) REVERT: A 372 SER cc_start: 0.9015 (m) cc_final: 0.8653 (p) REVERT: A 447 SER cc_start: 0.8813 (m) cc_final: 0.8353 (p) REVERT: A 449 ASN cc_start: 0.8785 (t0) cc_final: 0.8398 (t0) REVERT: A 469 PHE cc_start: 0.8492 (m-80) cc_final: 0.7927 (m-80) REVERT: A 540 MET cc_start: 0.7845 (mtp) cc_final: 0.6759 (mtp) REVERT: A 548 TYR cc_start: 0.8251 (t80) cc_final: 0.7948 (t80) REVERT: A 601 TYR cc_start: 0.8708 (m-80) cc_final: 0.8196 (m-80) REVERT: A 603 GLN cc_start: 0.9192 (tp40) cc_final: 0.8797 (tp-100) REVERT: B 67 TYR cc_start: 0.8897 (m-80) cc_final: 0.8434 (m-10) REVERT: B 147 ILE cc_start: 0.8986 (tt) cc_final: 0.8743 (tt) REVERT: B 285 SER cc_start: 0.9138 (m) cc_final: 0.8561 (t) REVERT: B 288 LEU cc_start: 0.9396 (mt) cc_final: 0.9193 (mp) REVERT: B 290 ASP cc_start: 0.8113 (t0) cc_final: 0.7588 (t0) REVERT: B 305 ILE cc_start: 0.9525 (tt) cc_final: 0.9247 (tp) REVERT: B 362 SER cc_start: 0.9314 (t) cc_final: 0.8803 (p) REVERT: B 482 ILE cc_start: 0.9503 (mt) cc_final: 0.9281 (mm) REVERT: B 485 GLU cc_start: 0.9021 (mt-10) cc_final: 0.8751 (mm-30) REVERT: B 494 GLN cc_start: 0.8651 (mt0) cc_final: 0.8362 (pp30) REVERT: B 513 LYS cc_start: 0.9077 (ttpt) cc_final: 0.8845 (ttpp) REVERT: B 514 LEU cc_start: 0.9473 (mt) cc_final: 0.9264 (mt) REVERT: B 550 MET cc_start: 0.8602 (mmm) cc_final: 0.7903 (tpp) REVERT: B 580 LYS cc_start: 0.9194 (mttt) cc_final: 0.8944 (tttt) REVERT: B 581 LEU cc_start: 0.9094 (tt) cc_final: 0.8849 (tt) REVERT: B 582 SER cc_start: 0.9379 (m) cc_final: 0.8566 (t) REVERT: C 65 GLN cc_start: 0.8825 (tp40) cc_final: 0.8585 (tt0) REVERT: C 71 SER cc_start: 0.9097 (t) cc_final: 0.8832 (p) REVERT: C 155 ILE cc_start: 0.8676 (mt) cc_final: 0.8250 (mt) REVERT: C 335 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7695 (mt-10) REVERT: C 397 ASN cc_start: 0.6545 (m-40) cc_final: 0.6318 (m-40) REVERT: C 438 LYS cc_start: 0.8856 (tttt) cc_final: 0.8540 (tptt) REVERT: C 450 TRP cc_start: 0.8623 (p90) cc_final: 0.8414 (p-90) REVERT: C 455 SER cc_start: 0.9069 (t) cc_final: 0.8838 (m) REVERT: C 481 GLU cc_start: 0.8560 (mt-10) cc_final: 0.8297 (mt-10) REVERT: C 488 ASP cc_start: 0.8788 (m-30) cc_final: 0.8460 (m-30) REVERT: C 532 CYS cc_start: 0.8176 (t) cc_final: 0.7503 (t) REVERT: C 547 PHE cc_start: 0.8719 (t80) cc_final: 0.8505 (t80) REVERT: D 40 LEU cc_start: 0.9045 (tp) cc_final: 0.8763 (tp) REVERT: D 42 GLN cc_start: 0.8473 (mm-40) cc_final: 0.8214 (mm-40) REVERT: D 70 GLU cc_start: 0.8163 (tt0) cc_final: 0.7935 (tt0) REVERT: D 71 ILE cc_start: 0.9179 (mm) cc_final: 0.8648 (tt) REVERT: D 112 CYS cc_start: 0.9003 (t) cc_final: 0.8570 (m) REVERT: D 118 ILE cc_start: 0.9231 (pp) cc_final: 0.8616 (pt) REVERT: D 207 CYS cc_start: 0.9093 (t) cc_final: 0.8882 (t) REVERT: D 234 MET cc_start: 0.8408 (mpp) cc_final: 0.7836 (mtt) REVERT: D 294 LEU cc_start: 0.9147 (tp) cc_final: 0.8859 (tt) REVERT: D 301 SER cc_start: 0.9327 (m) cc_final: 0.9084 (t) REVERT: D 316 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6743 (mt-10) REVERT: D 330 ASP cc_start: 0.8241 (t70) cc_final: 0.7706 (t0) REVERT: D 355 THR cc_start: 0.9254 (m) cc_final: 0.8652 (p) REVERT: D 358 ASN cc_start: 0.8618 (t0) cc_final: 0.8352 (t0) REVERT: D 394 VAL cc_start: 0.9330 (m) cc_final: 0.9068 (m) REVERT: D 451 TYR cc_start: 0.8412 (m-80) cc_final: 0.8017 (m-10) REVERT: D 482 GLN cc_start: 0.8767 (tp40) cc_final: 0.8457 (tp40) REVERT: D 503 PHE cc_start: 0.8865 (m-80) cc_final: 0.8465 (m-80) REVERT: E 87 LEU cc_start: 0.9224 (mt) cc_final: 0.8685 (tp) REVERT: E 127 MET cc_start: 0.8632 (mtp) cc_final: 0.8208 (mtm) REVERT: E 137 LYS cc_start: 0.8731 (mmtt) cc_final: 0.8381 (mmmm) REVERT: E 238 MET cc_start: 0.9188 (tpt) cc_final: 0.8546 (tpt) REVERT: E 330 ASP cc_start: 0.8070 (t70) cc_final: 0.7660 (t70) REVERT: E 345 ASN cc_start: 0.8418 (m-40) cc_final: 0.8038 (t0) REVERT: E 355 THR cc_start: 0.8684 (m) cc_final: 0.8278 (p) REVERT: E 356 MET cc_start: 0.8456 (mtm) cc_final: 0.7931 (mtm) REVERT: E 455 LEU cc_start: 0.7374 (tt) cc_final: 0.7040 (tt) REVERT: E 459 GLU cc_start: 0.8112 (mt-10) cc_final: 0.7872 (mt-10) REVERT: F 62 HIS cc_start: 0.8516 (m-70) cc_final: 0.8301 (m-70) REVERT: F 83 SER cc_start: 0.9218 (t) cc_final: 0.8693 (m) REVERT: F 100 GLU cc_start: 0.7839 (mp0) cc_final: 0.7639 (mp0) REVERT: F 106 ASP cc_start: 0.7320 (t0) cc_final: 0.6894 (t0) REVERT: F 110 THR cc_start: 0.9388 (m) cc_final: 0.9123 (p) REVERT: F 127 MET cc_start: 0.8988 (mtp) cc_final: 0.8774 (mtt) REVERT: F 169 MET cc_start: 0.8507 (ttp) cc_final: 0.8278 (ttm) REVERT: F 175 SER cc_start: 0.8855 (m) cc_final: 0.8460 (t) REVERT: F 205 GLN cc_start: 0.9041 (tt0) cc_final: 0.8375 (tt0) REVERT: F 237 ASN cc_start: 0.8270 (p0) cc_final: 0.7959 (p0) REVERT: F 269 ILE cc_start: 0.9367 (mm) cc_final: 0.9159 (mm) REVERT: F 271 ARG cc_start: 0.8681 (ptp-170) cc_final: 0.8405 (ptp-170) REVERT: F 344 ARG cc_start: 0.8366 (mpt180) cc_final: 0.7742 (mmt180) REVERT: F 374 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7925 (mt-10) REVERT: F 376 GLN cc_start: 0.8875 (pm20) cc_final: 0.8354 (pm20) REVERT: F 388 ILE cc_start: 0.9492 (mt) cc_final: 0.9279 (mm) REVERT: F 406 ILE cc_start: 0.8765 (pt) cc_final: 0.8464 (pt) REVERT: F 412 ARG cc_start: 0.6674 (mpt180) cc_final: 0.6004 (mpt180) REVERT: F 413 LYS cc_start: 0.9267 (pttp) cc_final: 0.8055 (pttm) REVERT: F 418 VAL cc_start: 0.8644 (p) cc_final: 0.8377 (p) REVERT: F 421 GLN cc_start: 0.8871 (tp40) cc_final: 0.8370 (tp40) REVERT: F 433 GLN cc_start: 0.9038 (tt0) cc_final: 0.8834 (tt0) REVERT: F 448 ASP cc_start: 0.8844 (m-30) cc_final: 0.8630 (m-30) REVERT: F 451 TYR cc_start: 0.9381 (m-80) cc_final: 0.8945 (m-80) REVERT: F 481 TRP cc_start: 0.8068 (m100) cc_final: 0.7737 (m100) REVERT: F 482 GLN cc_start: 0.8699 (mt0) cc_final: 0.8482 (mt0) REVERT: F 483 LEU cc_start: 0.9022 (mt) cc_final: 0.8739 (mp) REVERT: F 491 MET cc_start: 0.8441 (mmm) cc_final: 0.8147 (tpp) REVERT: G 56 ASP cc_start: 0.8876 (m-30) cc_final: 0.8629 (p0) REVERT: G 113 PRO cc_start: 0.8531 (Cg_exo) cc_final: 0.7914 (Cg_endo) REVERT: G 131 GLN cc_start: 0.8675 (tp40) cc_final: 0.8282 (tp-100) REVERT: G 258 MET cc_start: 0.2239 (ptp) cc_final: 0.1874 (ptp) REVERT: G 294 TRP cc_start: 0.8149 (t60) cc_final: 0.7672 (t60) REVERT: G 303 PHE cc_start: 0.8517 (t80) cc_final: 0.8279 (t80) REVERT: H 27 GLN cc_start: 0.7567 (mt0) cc_final: 0.7360 (mt0) REVERT: H 31 ASN cc_start: 0.8635 (m-40) cc_final: 0.8341 (m110) REVERT: H 88 ASN cc_start: 0.8221 (p0) cc_final: 0.8019 (p0) REVERT: H 91 GLN cc_start: 0.8445 (tt0) cc_final: 0.7652 (tt0) REVERT: H 134 LEU cc_start: 0.9194 (tp) cc_final: 0.8828 (tt) REVERT: H 155 PHE cc_start: 0.7993 (t80) cc_final: 0.6759 (t80) REVERT: H 159 ASP cc_start: 0.8442 (t0) cc_final: 0.7484 (t70) REVERT: H 163 LYS cc_start: 0.8899 (mttt) cc_final: 0.8646 (mttp) REVERT: H 174 HIS cc_start: 0.8241 (m-70) cc_final: 0.7854 (m-70) REVERT: H 182 ARG cc_start: 0.8148 (mtm-85) cc_final: 0.7768 (ttp-110) REVERT: H 190 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8252 (tp30) REVERT: I 12 ILE cc_start: 0.9504 (mm) cc_final: 0.9241 (mt) REVERT: I 25 GLU cc_start: 0.8784 (mt-10) cc_final: 0.8434 (mt-10) REVERT: I 89 ASP cc_start: 0.8825 (m-30) cc_final: 0.8581 (m-30) REVERT: I 106 VAL cc_start: 0.8990 (m) cc_final: 0.8562 (m) REVERT: I 110 THR cc_start: 0.9255 (m) cc_final: 0.9043 (p) REVERT: I 112 TYR cc_start: 0.9111 (t80) cc_final: 0.8563 (t80) REVERT: I 154 MET cc_start: 0.8577 (mmm) cc_final: 0.8310 (mmm) REVERT: I 172 TYR cc_start: 0.8687 (m-80) cc_final: 0.8465 (m-10) REVERT: I 185 ASN cc_start: 0.8769 (p0) cc_final: 0.8553 (p0) REVERT: J 90 LEU cc_start: 0.9355 (mt) cc_final: 0.9107 (mm) REVERT: J 104 LYS cc_start: 0.9325 (mttt) cc_final: 0.8935 (mtmm) REVERT: J 106 VAL cc_start: 0.8628 (m) cc_final: 0.8303 (p) REVERT: J 110 THR cc_start: 0.9372 (m) cc_final: 0.9074 (p) REVERT: J 155 TYR cc_start: 0.9053 (t80) cc_final: 0.8821 (t80) REVERT: J 173 LEU cc_start: 0.9126 (mt) cc_final: 0.8780 (mt) REVERT: J 177 ILE cc_start: 0.9274 (mm) cc_final: 0.8747 (mt) REVERT: K 57 TYR cc_start: 0.8695 (m-80) cc_final: 0.8277 (m-10) REVERT: K 72 MET cc_start: 0.8893 (ttp) cc_final: 0.8245 (tmm) REVERT: K 76 MET cc_start: 0.8345 (mtp) cc_final: 0.7213 (mtp) REVERT: K 89 ASP cc_start: 0.8852 (m-30) cc_final: 0.8545 (m-30) REVERT: K 185 ASN cc_start: 0.8792 (p0) cc_final: 0.8192 (p0) REVERT: K 194 ASN cc_start: 0.8740 (t0) cc_final: 0.8224 (t0) REVERT: L 11 ILE cc_start: 0.8950 (mt) cc_final: 0.8541 (mm) REVERT: L 39 VAL cc_start: 0.8808 (t) cc_final: 0.8578 (p) REVERT: L 45 ILE cc_start: 0.9002 (tp) cc_final: 0.8065 (tp) REVERT: L 92 PRO cc_start: 0.7965 (Cg_exo) cc_final: 0.7519 (Cg_endo) REVERT: M 77 THR cc_start: 0.9306 (m) cc_final: 0.8578 (m) REVERT: M 80 LYS cc_start: 0.9467 (mttt) cc_final: 0.9035 (mttp) REVERT: M 88 PHE cc_start: 0.8950 (t80) cc_final: 0.8533 (t80) REVERT: N 82 THR cc_start: 0.9442 (m) cc_final: 0.9169 (p) REVERT: N 84 LEU cc_start: 0.9627 (mt) cc_final: 0.8890 (mt) REVERT: N 88 PHE cc_start: 0.8899 (t80) cc_final: 0.8197 (t80) REVERT: N 90 GLN cc_start: 0.8685 (mt0) cc_final: 0.8321 (tm-30) REVERT: O 55 PHE cc_start: 0.8794 (t80) cc_final: 0.8296 (t80) REVERT: O 71 SER cc_start: 0.8864 (t) cc_final: 0.8486 (p) REVERT: O 81 MET cc_start: 0.8900 (mtp) cc_final: 0.8414 (mtp) REVERT: O 86 ASN cc_start: 0.9230 (m-40) cc_final: 0.8984 (m110) REVERT: O 96 LEU cc_start: 0.9360 (tp) cc_final: 0.9071 (tp) REVERT: O 100 LEU cc_start: 0.9475 (tp) cc_final: 0.9251 (mt) REVERT: P 156 MET cc_start: 0.8211 (ttm) cc_final: 0.7753 (ttm) REVERT: P 159 SER cc_start: 0.9331 (m) cc_final: 0.9001 (p) REVERT: P 208 MET cc_start: 0.7900 (tpt) cc_final: 0.7611 (tpt) REVERT: P 231 LEU cc_start: 0.8148 (mt) cc_final: 0.7920 (mt) REVERT: P 243 MET cc_start: 0.8874 (mtm) cc_final: 0.8138 (ptp) REVERT: P 292 PHE cc_start: 0.6519 (m-80) cc_final: 0.6256 (m-80) REVERT: P 341 LYS cc_start: 0.9479 (mmtt) cc_final: 0.9195 (mmtm) REVERT: P 342 LEU cc_start: 0.9313 (mp) cc_final: 0.9046 (mt) REVERT: P 349 LEU cc_start: 0.8860 (mt) cc_final: 0.8464 (tp) REVERT: P 398 LEU cc_start: 0.8645 (mt) cc_final: 0.8226 (tp) REVERT: P 407 LEU cc_start: 0.8740 (mt) cc_final: 0.8442 (mt) REVERT: P 428 ILE cc_start: 0.9289 (mm) cc_final: 0.9071 (mm) REVERT: P 448 VAL cc_start: 0.9201 (t) cc_final: 0.8940 (t) REVERT: P 460 MET cc_start: 0.8168 (mmt) cc_final: 0.7946 (mmt) REVERT: Q 26 ILE cc_start: 0.8928 (mt) cc_final: 0.8644 (mt) REVERT: Q 33 MET cc_start: 0.8360 (tpt) cc_final: 0.7788 (tpt) REVERT: Q 60 TYR cc_start: 0.7872 (m-80) cc_final: 0.7628 (m-10) REVERT: Q 91 LEU cc_start: 0.8958 (tp) cc_final: 0.8695 (tp) REVERT: Q 93 ARG cc_start: 0.8274 (mtp180) cc_final: 0.7840 (mtp180) REVERT: Q 98 ILE cc_start: 0.8507 (pt) cc_final: 0.8281 (mm) REVERT: Q 107 LEU cc_start: 0.9002 (mt) cc_final: 0.8699 (mt) REVERT: Q 129 LYS cc_start: 0.8816 (mttt) cc_final: 0.8441 (mtpt) REVERT: Q 151 PHE cc_start: 0.8969 (m-10) cc_final: 0.8628 (m-80) REVERT: Q 155 MET cc_start: 0.8842 (mtp) cc_final: 0.8073 (mtp) REVERT: Q 156 THR cc_start: 0.8865 (m) cc_final: 0.8576 (m) REVERT: Q 188 MET cc_start: 0.8136 (ttm) cc_final: 0.7759 (ttm) REVERT: Q 196 GLN cc_start: 0.8076 (mt0) cc_final: 0.7754 (mt0) REVERT: Q 197 TYR cc_start: 0.8246 (t80) cc_final: 0.7824 (t80) REVERT: Q 200 PHE cc_start: 0.9443 (t80) cc_final: 0.9024 (t80) REVERT: Q 218 PRO cc_start: 0.8941 (Cg_exo) cc_final: 0.8406 (Cg_endo) REVERT: Q 228 THR cc_start: 0.9304 (m) cc_final: 0.8533 (m) REVERT: Q 229 MET cc_start: 0.8140 (mmm) cc_final: 0.6871 (mmm) REVERT: R 54 ILE cc_start: 0.8945 (tp) cc_final: 0.8552 (pt) REVERT: R 86 LEU cc_start: 0.8153 (mt) cc_final: 0.7733 (tp) REVERT: R 101 PHE cc_start: 0.7716 (m-80) cc_final: 0.7435 (m-80) REVERT: R 112 TYR cc_start: 0.9291 (t80) cc_final: 0.8965 (t80) REVERT: R 114 LYS cc_start: 0.9174 (mmtt) cc_final: 0.8663 (mtmm) REVERT: R 129 LYS cc_start: 0.9135 (mmtp) cc_final: 0.8419 (mtpt) REVERT: R 130 LEU cc_start: 0.9457 (mt) cc_final: 0.9236 (mm) REVERT: R 133 LEU cc_start: 0.9523 (mt) cc_final: 0.9246 (mt) REVERT: R 136 LEU cc_start: 0.9295 (mt) cc_final: 0.9045 (mm) REVERT: R 158 VAL cc_start: 0.9460 (p) cc_final: 0.8406 (p) REVERT: R 162 GLN cc_start: 0.9297 (mt0) cc_final: 0.9038 (tt0) REVERT: R 166 TYR cc_start: 0.9070 (m-80) cc_final: 0.8652 (m-80) REVERT: R 168 ILE cc_start: 0.8908 (mt) cc_final: 0.8250 (mt) REVERT: R 169 THR cc_start: 0.8458 (m) cc_final: 0.7726 (p) REVERT: R 175 ILE cc_start: 0.9354 (mt) cc_final: 0.8992 (mt) REVERT: R 177 GLN cc_start: 0.9183 (mt0) cc_final: 0.8946 (mm110) REVERT: R 178 LEU cc_start: 0.9461 (mt) cc_final: 0.8990 (mt) REVERT: R 179 PHE cc_start: 0.9075 (m-80) cc_final: 0.8636 (m-80) REVERT: R 185 LEU cc_start: 0.9117 (mt) cc_final: 0.8665 (mt) REVERT: R 216 ILE cc_start: 0.7417 (mm) cc_final: 0.5765 (mp) REVERT: R 256 THR cc_start: 0.7676 (p) cc_final: 0.7471 (p) REVERT: R 263 ILE cc_start: 0.8532 (pt) cc_final: 0.7557 (pt) REVERT: S 31 ARG cc_start: 0.8204 (mtm-85) cc_final: 0.8004 (mtm110) REVERT: S 49 TYR cc_start: 0.9376 (m-80) cc_final: 0.9170 (m-10) REVERT: S 60 TYR cc_start: 0.8702 (m-80) cc_final: 0.8013 (m-80) REVERT: S 107 LEU cc_start: 0.9073 (mt) cc_final: 0.8663 (mp) REVERT: S 109 GLU cc_start: 0.8341 (mt-10) cc_final: 0.8027 (mt-10) REVERT: S 127 HIS cc_start: 0.9065 (t70) cc_final: 0.8246 (t70) REVERT: S 140 LEU cc_start: 0.8969 (mt) cc_final: 0.8728 (tp) REVERT: S 173 GLU cc_start: 0.8754 (mp0) cc_final: 0.8552 (tp30) REVERT: S 177 GLN cc_start: 0.9036 (mt0) cc_final: 0.8735 (mm110) REVERT: S 178 LEU cc_start: 0.9374 (mm) cc_final: 0.9130 (mm) REVERT: S 179 PHE cc_start: 0.8982 (m-80) cc_final: 0.8419 (m-10) REVERT: S 192 LYS cc_start: 0.9048 (mmtt) cc_final: 0.7986 (mmmt) REVERT: S 195 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8312 (mm-30) REVERT: S 213 PHE cc_start: 0.8781 (m-80) cc_final: 0.8138 (m-10) REVERT: S 223 LYS cc_start: 0.8420 (tptt) cc_final: 0.8149 (mmtt) REVERT: S 244 ASP cc_start: 0.8137 (m-30) cc_final: 0.7753 (m-30) REVERT: a 24 CYS cc_start: 0.8910 (m) cc_final: 0.7272 (t) REVERT: a 30 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6941 (tt0) REVERT: a 125 LEU cc_start: 0.9142 (mt) cc_final: 0.8904 (mt) REVERT: a 127 GLU cc_start: 0.8883 (mt-10) cc_final: 0.8561 (mt-10) REVERT: a 270 MET cc_start: 0.8591 (mtp) cc_final: 0.8134 (mmm) REVERT: a 288 LYS cc_start: 0.8622 (tttt) cc_final: 0.8399 (tmtt) REVERT: a 295 ILE cc_start: 0.9218 (mt) cc_final: 0.8796 (mt) REVERT: a 299 LYS cc_start: 0.8691 (mttt) cc_final: 0.8434 (ttpt) REVERT: a 375 GLN cc_start: 0.8361 (tp40) cc_final: 0.7818 (tp40) REVERT: a 379 ASP cc_start: 0.8456 (m-30) cc_final: 0.8171 (m-30) REVERT: a 450 ILE cc_start: 0.8975 (mt) cc_final: 0.8551 (mt) REVERT: a 467 CYS cc_start: 0.8258 (p) cc_final: 0.7671 (p) REVERT: a 532 PHE cc_start: 0.4698 (m-10) cc_final: 0.4078 (m-10) REVERT: a 553 VAL cc_start: 0.9312 (p) cc_final: 0.8987 (p) REVERT: a 555 LEU cc_start: 0.8261 (mt) cc_final: 0.7911 (mm) REVERT: a 580 MET cc_start: 0.8444 (mtp) cc_final: 0.8015 (mtp) REVERT: a 650 TRP cc_start: 0.8368 (m100) cc_final: 0.7911 (m100) REVERT: a 659 LEU cc_start: 0.9314 (mt) cc_final: 0.9098 (mt) REVERT: a 664 LEU cc_start: 0.8977 (mt) cc_final: 0.7983 (tt) REVERT: a 726 ILE cc_start: 0.8990 (mt) cc_final: 0.8583 (tp) REVERT: a 778 PHE cc_start: 0.7421 (m-80) cc_final: 0.7171 (m-80) REVERT: a 794 MET cc_start: 0.8024 (tmm) cc_final: 0.6393 (tmm) REVERT: a 801 LEU cc_start: 0.8254 (mt) cc_final: 0.7918 (mt) REVERT: b 30 ASP cc_start: 0.7940 (t0) cc_final: 0.7501 (t0) REVERT: b 40 PHE cc_start: 0.6130 (m-10) cc_final: 0.5614 (m-80) REVERT: b 112 SER cc_start: 0.9105 (t) cc_final: 0.8769 (p) REVERT: b 126 ILE cc_start: 0.9087 (mt) cc_final: 0.8777 (mm) REVERT: b 131 TYR cc_start: 0.8645 (m-80) cc_final: 0.8340 (m-80) REVERT: b 188 LEU cc_start: 0.8565 (tp) cc_final: 0.8069 (tp) REVERT: c 274 ASP cc_start: 0.8602 (m-30) cc_final: 0.8391 (m-30) REVERT: c 318 LYS cc_start: 0.7935 (mttt) cc_final: 0.7651 (mtmt) REVERT: c 373 LYS cc_start: 0.8781 (mttt) cc_final: 0.8391 (mmtt) REVERT: c 374 LYS cc_start: 0.8888 (mttt) cc_final: 0.8192 (mtmt) REVERT: c 439 MET cc_start: 0.9458 (mmm) cc_final: 0.9132 (mmt) REVERT: d 17 GLU cc_start: 0.8839 (tp30) cc_final: 0.8375 (tp30) REVERT: d 53 ASP cc_start: 0.7800 (m-30) cc_final: 0.7381 (t70) REVERT: d 58 LEU cc_start: 0.6929 (mt) cc_final: 0.6669 (mt) REVERT: d 118 HIS cc_start: 0.8109 (m-70) cc_final: 0.7621 (m170) REVERT: d 119 GLN cc_start: 0.8962 (mp10) cc_final: 0.8524 (mp10) REVERT: d 121 SER cc_start: 0.9210 (t) cc_final: 0.9005 (p) REVERT: d 171 GLN cc_start: 0.8871 (tp40) cc_final: 0.8420 (tp-100) REVERT: d 174 ASP cc_start: 0.7926 (m-30) cc_final: 0.7558 (m-30) REVERT: d 213 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7412 (mt-10) REVERT: d 225 ILE cc_start: 0.8961 (pt) cc_final: 0.8726 (mt) REVERT: d 298 GLU cc_start: 0.8600 (tt0) cc_final: 0.8328 (tt0) REVERT: d 334 GLU cc_start: 0.8500 (mm-30) cc_final: 0.7390 (mm-30) REVERT: f 57 ASN cc_start: 0.8294 (m-40) cc_final: 0.7814 (p0) REVERT: f 61 LEU cc_start: 0.9408 (mt) cc_final: 0.9112 (tp) REVERT: f 67 TYR cc_start: 0.7774 (m-80) cc_final: 0.7449 (m-80) REVERT: g 11 SER cc_start: 0.8922 (t) cc_final: 0.8658 (t) REVERT: g 23 MET cc_start: 0.8497 (tpt) cc_final: 0.8263 (tpt) REVERT: g 37 SER cc_start: 0.9382 (m) cc_final: 0.9157 (m) REVERT: g 54 LYS cc_start: 0.8673 (mttt) cc_final: 0.8264 (mttp) REVERT: g 76 ILE cc_start: 0.9164 (mt) cc_final: 0.8940 (mt) REVERT: g 87 TYR cc_start: 0.8300 (t80) cc_final: 0.7886 (t80) REVERT: g 124 GLN cc_start: 0.8406 (tp-100) cc_final: 0.7359 (tm-30) REVERT: h 41 ILE cc_start: 0.9507 (mt) cc_final: 0.9243 (mt) REVERT: h 53 MET cc_start: 0.8422 (mmm) cc_final: 0.8188 (mmm) REVERT: h 98 SER cc_start: 0.9094 (m) cc_final: 0.8851 (t) REVERT: h 118 VAL cc_start: 0.9305 (t) cc_final: 0.9099 (p) REVERT: i 79 SER cc_start: 0.8939 (m) cc_final: 0.8623 (t) REVERT: i 98 SER cc_start: 0.8547 (t) cc_final: 0.8328 (m) REVERT: i 115 ASP cc_start: 0.8652 (t70) cc_final: 0.8430 (t0) REVERT: j 39 THR cc_start: 0.8752 (m) cc_final: 0.8451 (p) REVERT: j 54 LYS cc_start: 0.7816 (mttt) cc_final: 0.7229 (mmtt) REVERT: j 143 LEU cc_start: 0.8647 (tp) cc_final: 0.8271 (tp) REVERT: k 12 SER cc_start: 0.8619 (p) cc_final: 0.8397 (p) REVERT: k 98 SER cc_start: 0.8598 (t) cc_final: 0.8113 (p) REVERT: k 135 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8912 (mt) REVERT: k 150 LEU cc_start: 0.8846 (mt) cc_final: 0.8577 (mt) REVERT: l 41 ILE cc_start: 0.9240 (mt) cc_final: 0.9022 (mt) REVERT: l 79 SER cc_start: 0.8961 (m) cc_final: 0.8471 (t) REVERT: l 90 PHE cc_start: 0.8453 (m-80) cc_final: 0.7602 (m-80) REVERT: l 118 VAL cc_start: 0.9387 (t) cc_final: 0.9173 (m) REVERT: l 124 GLN cc_start: 0.8709 (tp-100) cc_final: 0.8201 (tm-30) REVERT: m 46 VAL cc_start: 0.9097 (t) cc_final: 0.8709 (p) REVERT: m 70 LEU cc_start: 0.8726 (tp) cc_final: 0.8487 (tp) REVERT: m 124 GLN cc_start: 0.8113 (tp-100) cc_final: 0.7731 (tm-30) REVERT: n 23 MET cc_start: 0.8844 (tpt) cc_final: 0.8420 (tpp) REVERT: n 93 LEU cc_start: 0.9677 (tp) cc_final: 0.9462 (tt) REVERT: n 124 GLN cc_start: 0.8622 (tp-100) cc_final: 0.8001 (tp-100) REVERT: o 7 ASN cc_start: 0.8239 (p0) cc_final: 0.7991 (p0) REVERT: o 36 LYS cc_start: 0.8848 (tppt) cc_final: 0.8615 (tppt) REVERT: o 51 LEU cc_start: 0.8399 (mt) cc_final: 0.8002 (mt) REVERT: o 54 LYS cc_start: 0.8517 (mttt) cc_final: 0.7752 (mtpp) REVERT: o 61 MET cc_start: 0.8705 (mmt) cc_final: 0.8205 (mmp) REVERT: o 119 ARG cc_start: 0.7731 (ttm110) cc_final: 0.7445 (mtp180) REVERT: p 314 MET cc_start: 0.8193 (mmm) cc_final: 0.7903 (mmp) REVERT: p 330 ASN cc_start: 0.8347 (m-40) cc_final: 0.7982 (m-40) outliers start: 8 outliers final: 1 residues processed: 3511 average time/residue: 0.7111 time to fit residues: 4182.4017 Evaluate side-chains 2328 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2326 time to evaluate : 6.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 229 LEU Chi-restraints excluded: chain k residue 135 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 766 optimal weight: 1.9990 chunk 688 optimal weight: 0.6980 chunk 381 optimal weight: 1.9990 chunk 235 optimal weight: 0.7980 chunk 464 optimal weight: 0.7980 chunk 367 optimal weight: 0.6980 chunk 711 optimal weight: 0.6980 chunk 275 optimal weight: 0.8980 chunk 432 optimal weight: 1.9990 chunk 529 optimal weight: 0.0570 chunk 824 optimal weight: 0.7980 overall best weight: 0.5898 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 159 ASN ** A 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 521 GLN B 224 ASN ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 468 HIS ** B 573 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 350 GLN E 420 ASN ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 187 GLN F 465 GLN ** G 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 90 ASN ** H 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 152 GLN I 14 HIS ** I 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 74 ASN ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 78 GLN ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 96 HIS ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 98 ASN M 113 ASN N 10 GLN N 35 GLN ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 259 HIS ** P 274 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 412 HIS ** P 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 462 HIS Q 134 ASN Q 198 HIS R 196 GLN S 172 ASN a 85 ASN ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 228 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 559 ASN a 720 HIS ** a 749 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 197 GLN c 255 ASN c 396 GLN d 10 ASN ** d 48 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 171 GLN d 243 HIS d 297 HIS d 338 GLN d 340 HIS ** g 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 123 GLN j 123 GLN n 6 ASN n 92 GLN o 6 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7862 moved from start: 0.3687 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 73286 Z= 0.247 Angle : 0.714 11.577 99023 Z= 0.377 Chirality : 0.044 0.356 11236 Planarity : 0.006 0.109 12672 Dihedral : 5.616 99.260 9942 Min Nonbonded Distance : 2.034 Molprobity Statistics. All-atom Clashscore : 13.48 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.95 % Favored : 98.04 % Rotamer: Outliers : 3.28 % Allowed : 13.52 % Favored : 83.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: 0.37 (0.08), residues: 9090 helix: 0.69 (0.07), residues: 5386 sheet: -1.03 (0.17), residues: 816 loop : 0.05 (0.12), residues: 2888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP P 123 HIS 0.014 0.002 HIS P 420 PHE 0.049 0.002 PHE J 18 TYR 0.037 0.002 TYR O 47 ARG 0.018 0.001 ARG F 208 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2707 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 2452 time to evaluate : 6.533 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 69 GLU cc_start: 0.7366 (mp0) cc_final: 0.7045 (mp0) REVERT: A 80 LEU cc_start: 0.8843 (tt) cc_final: 0.8273 (mt) REVERT: A 134 GLU cc_start: 0.7183 (pm20) cc_final: 0.6717 (pm20) REVERT: A 261 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.7984 (mp10) REVERT: A 268 ASN cc_start: 0.8157 (p0) cc_final: 0.7932 (p0) REVERT: A 350 SER cc_start: 0.8014 (t) cc_final: 0.7204 (m) REVERT: A 377 TYR cc_start: 0.8713 (p90) cc_final: 0.8442 (p90) REVERT: A 436 ASP cc_start: 0.7857 (t0) cc_final: 0.7584 (t0) REVERT: A 447 SER cc_start: 0.8791 (m) cc_final: 0.8466 (p) REVERT: A 510 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8376 (mt-10) REVERT: A 511 VAL cc_start: 0.9546 (t) cc_final: 0.9312 (t) REVERT: A 522 GLN cc_start: 0.7129 (tt0) cc_final: 0.6882 (mt0) REVERT: A 540 MET cc_start: 0.7951 (mtp) cc_final: 0.7509 (mtp) REVERT: A 548 TYR cc_start: 0.8063 (t80) cc_final: 0.7174 (t80) REVERT: A 550 MET cc_start: 0.9113 (mmm) cc_final: 0.8810 (tpp) REVERT: A 586 PHE cc_start: 0.9091 (m-80) cc_final: 0.8774 (m-80) REVERT: A 601 TYR cc_start: 0.8669 (m-80) cc_final: 0.8321 (m-80) REVERT: A 603 GLN cc_start: 0.9093 (tp40) cc_final: 0.8747 (tp-100) REVERT: B 67 TYR cc_start: 0.8939 (m-80) cc_final: 0.8556 (m-80) REVERT: B 106 LEU cc_start: 0.8679 (mt) cc_final: 0.8264 (mt) REVERT: B 224 ASN cc_start: 0.7697 (OUTLIER) cc_final: 0.7399 (p0) REVERT: B 254 CYS cc_start: 0.8114 (m) cc_final: 0.7630 (m) REVERT: B 284 MET cc_start: 0.9241 (mmp) cc_final: 0.8892 (mmp) REVERT: B 285 SER cc_start: 0.9334 (m) cc_final: 0.8920 (t) REVERT: B 305 ILE cc_start: 0.9540 (tt) cc_final: 0.9127 (tp) REVERT: B 349 ASP cc_start: 0.7129 (OUTLIER) cc_final: 0.6693 (t70) REVERT: B 362 SER cc_start: 0.9082 (t) cc_final: 0.8654 (p) REVERT: B 436 ASP cc_start: 0.8794 (t0) cc_final: 0.8526 (t0) REVERT: B 438 LYS cc_start: 0.9027 (tppt) cc_final: 0.8739 (tppp) REVERT: B 445 PHE cc_start: 0.8350 (m-80) cc_final: 0.8110 (m-80) REVERT: B 485 GLU cc_start: 0.9034 (mt-10) cc_final: 0.8793 (mm-30) REVERT: B 494 GLN cc_start: 0.8740 (mt0) cc_final: 0.8441 (pp30) REVERT: B 516 LYS cc_start: 0.8695 (mtmt) cc_final: 0.8390 (mtpt) REVERT: B 528 TYR cc_start: 0.8396 (p90) cc_final: 0.8111 (p90) REVERT: B 550 MET cc_start: 0.8095 (mmm) cc_final: 0.7519 (tpt) REVERT: B 553 ARG cc_start: 0.8797 (mtp85) cc_final: 0.8580 (mtm110) REVERT: B 580 LYS cc_start: 0.9254 (mttt) cc_final: 0.9018 (tttt) REVERT: B 608 MET cc_start: 0.7754 (tmm) cc_final: 0.7478 (tmm) REVERT: C 71 SER cc_start: 0.9255 (t) cc_final: 0.8799 (p) REVERT: C 95 MET cc_start: 0.8202 (mmm) cc_final: 0.7795 (mmm) REVERT: C 272 ILE cc_start: 0.9053 (mp) cc_final: 0.8571 (tt) REVERT: C 279 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7495 (mt-10) REVERT: C 291 PHE cc_start: 0.8313 (OUTLIER) cc_final: 0.7503 (t80) REVERT: C 318 MET cc_start: 0.9182 (mmm) cc_final: 0.8893 (mmt) REVERT: C 360 GLU cc_start: 0.7730 (tt0) cc_final: 0.7262 (tt0) REVERT: C 407 VAL cc_start: 0.8805 (OUTLIER) cc_final: 0.8389 (m) REVERT: C 419 ASP cc_start: 0.8917 (OUTLIER) cc_final: 0.8145 (p0) REVERT: C 438 LYS cc_start: 0.8868 (tttt) cc_final: 0.8603 (tptt) REVERT: C 442 ARG cc_start: 0.8103 (mmt90) cc_final: 0.7773 (mmt90) REVERT: C 455 SER cc_start: 0.9098 (t) cc_final: 0.8894 (m) REVERT: C 481 GLU cc_start: 0.8561 (mt-10) cc_final: 0.8158 (mt-10) REVERT: C 550 MET cc_start: 0.8933 (tpp) cc_final: 0.8559 (tpp) REVERT: C 567 TRP cc_start: 0.7364 (t60) cc_final: 0.7047 (t60) REVERT: C 571 ARG cc_start: 0.8350 (ttp80) cc_final: 0.7982 (ptm-80) REVERT: D 40 LEU cc_start: 0.9055 (tp) cc_final: 0.8801 (tp) REVERT: D 42 GLN cc_start: 0.8608 (mm-40) cc_final: 0.8391 (mm-40) REVERT: D 112 CYS cc_start: 0.9033 (t) cc_final: 0.8476 (m) REVERT: D 153 ILE cc_start: 0.8909 (pt) cc_final: 0.8633 (pt) REVERT: D 254 MET cc_start: 0.8715 (mmm) cc_final: 0.8456 (mmm) REVERT: D 355 THR cc_start: 0.9157 (m) cc_final: 0.8813 (p) REVERT: D 358 ASN cc_start: 0.8600 (t0) cc_final: 0.8152 (t0) REVERT: D 389 TYR cc_start: 0.8487 (t80) cc_final: 0.8138 (t80) REVERT: D 421 GLN cc_start: 0.8723 (tp40) cc_final: 0.7906 (tp40) REVERT: D 452 LEU cc_start: 0.8522 (tp) cc_final: 0.8312 (mt) REVERT: D 475 GLU cc_start: 0.7420 (tp30) cc_final: 0.6789 (tp30) REVERT: D 482 GLN cc_start: 0.8777 (tp40) cc_final: 0.7776 (tp40) REVERT: D 485 ARG cc_start: 0.8676 (ttt180) cc_final: 0.8435 (ttp-170) REVERT: E 87 LEU cc_start: 0.8947 (mt) cc_final: 0.8579 (tt) REVERT: E 127 MET cc_start: 0.8540 (mtp) cc_final: 0.8251 (mtm) REVERT: E 137 LYS cc_start: 0.8597 (mmtt) cc_final: 0.8215 (mmmm) REVERT: E 141 ARG cc_start: 0.8323 (mmm160) cc_final: 0.8034 (mmm160) REVERT: E 180 MET cc_start: 0.8034 (mtp) cc_final: 0.6632 (ttm) REVERT: E 234 MET cc_start: 0.7986 (mpp) cc_final: 0.7427 (mtm) REVERT: E 238 MET cc_start: 0.9104 (tpt) cc_final: 0.8266 (tpt) REVERT: E 247 ASP cc_start: 0.8601 (t70) cc_final: 0.8322 (t70) REVERT: E 248 PHE cc_start: 0.8888 (m-10) cc_final: 0.8641 (m-80) REVERT: E 336 GLU cc_start: 0.8058 (tp30) cc_final: 0.7632 (tp30) REVERT: E 345 ASN cc_start: 0.8553 (m-40) cc_final: 0.8117 (t0) REVERT: E 355 THR cc_start: 0.8930 (m) cc_final: 0.8428 (p) REVERT: E 412 ARG cc_start: 0.7962 (ttm110) cc_final: 0.7715 (ttp-110) REVERT: E 459 GLU cc_start: 0.8277 (mt-10) cc_final: 0.7938 (mt-10) REVERT: F 83 SER cc_start: 0.9261 (t) cc_final: 0.8952 (m) REVERT: F 162 CYS cc_start: 0.9166 (m) cc_final: 0.8830 (m) REVERT: F 175 SER cc_start: 0.8378 (m) cc_final: 0.7980 (t) REVERT: F 269 ILE cc_start: 0.9243 (mm) cc_final: 0.8922 (mm) REVERT: F 271 ARG cc_start: 0.8531 (ptp-170) cc_final: 0.8208 (ptp90) REVERT: F 344 ARG cc_start: 0.8485 (mpt180) cc_final: 0.7690 (mmt180) REVERT: F 374 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7741 (mp0) REVERT: F 420 ASN cc_start: 0.9130 (m-40) cc_final: 0.8620 (m110) REVERT: F 421 GLN cc_start: 0.8981 (tp40) cc_final: 0.8404 (tp40) REVERT: F 448 ASP cc_start: 0.8928 (m-30) cc_final: 0.8640 (m-30) REVERT: F 452 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8787 (mm) REVERT: F 474 TYR cc_start: 0.6916 (t80) cc_final: 0.6610 (t80) REVERT: F 483 LEU cc_start: 0.9001 (mt) cc_final: 0.8653 (mp) REVERT: F 491 MET cc_start: 0.8640 (mmm) cc_final: 0.8401 (tpp) REVERT: F 503 PHE cc_start: 0.8826 (m-80) cc_final: 0.8598 (m-80) REVERT: G 76 MET cc_start: 0.8399 (mmt) cc_final: 0.8140 (mmt) REVERT: G 109 MET cc_start: 0.8692 (OUTLIER) cc_final: 0.8415 (tpt) REVERT: G 125 ILE cc_start: 0.9200 (mt) cc_final: 0.8942 (tt) REVERT: G 207 MET cc_start: 0.2693 (OUTLIER) cc_final: 0.2379 (mmm) REVERT: H 16 GLN cc_start: 0.8234 (tm-30) cc_final: 0.7842 (tm-30) REVERT: H 27 GLN cc_start: 0.7416 (mt0) cc_final: 0.7123 (mp10) REVERT: H 91 GLN cc_start: 0.8529 (tt0) cc_final: 0.7986 (tt0) REVERT: H 133 LYS cc_start: 0.8726 (ptmm) cc_final: 0.8490 (ptpp) REVERT: H 136 ARG cc_start: 0.7580 (ttp80) cc_final: 0.7103 (ttp80) REVERT: H 159 ASP cc_start: 0.8556 (t0) cc_final: 0.7938 (t70) REVERT: H 174 HIS cc_start: 0.8267 (m-70) cc_final: 0.8015 (m-70) REVERT: H 195 GLU cc_start: 0.8235 (tp30) cc_final: 0.7989 (tp30) REVERT: H 197 GLU cc_start: 0.8141 (tt0) cc_final: 0.7861 (tt0) REVERT: H 213 LYS cc_start: 0.8789 (mttt) cc_final: 0.8583 (mttt) REVERT: I 59 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8755 (pttm) REVERT: I 72 MET cc_start: 0.8659 (tmm) cc_final: 0.8379 (ppp) REVERT: I 89 ASP cc_start: 0.8695 (m-30) cc_final: 0.8036 (t0) REVERT: I 90 LEU cc_start: 0.9209 (mt) cc_final: 0.8944 (mt) REVERT: I 92 THR cc_start: 0.9342 (m) cc_final: 0.9108 (p) REVERT: I 104 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8591 (pptt) REVERT: I 106 VAL cc_start: 0.8839 (m) cc_final: 0.8551 (m) REVERT: I 112 TYR cc_start: 0.9233 (t80) cc_final: 0.8722 (t80) REVERT: I 152 ILE cc_start: 0.9025 (mt) cc_final: 0.8820 (mm) REVERT: I 154 MET cc_start: 0.8360 (mmm) cc_final: 0.8099 (mmm) REVERT: I 182 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7689 (mm-30) REVERT: I 191 LYS cc_start: 0.8295 (pttt) cc_final: 0.7991 (ptpt) REVERT: J 75 LEU cc_start: 0.9267 (mt) cc_final: 0.9027 (mt) REVERT: J 77 ASN cc_start: 0.9082 (m-40) cc_final: 0.8699 (t0) REVERT: J 90 LEU cc_start: 0.9276 (mt) cc_final: 0.8760 (mt) REVERT: J 106 VAL cc_start: 0.8963 (m) cc_final: 0.8707 (p) REVERT: J 112 TYR cc_start: 0.8653 (t80) cc_final: 0.8210 (t80) REVERT: J 154 MET cc_start: 0.8217 (mmm) cc_final: 0.7923 (mmm) REVERT: J 173 LEU cc_start: 0.9159 (mt) cc_final: 0.8912 (mt) REVERT: J 177 ILE cc_start: 0.8993 (mm) cc_final: 0.8683 (mt) REVERT: J 195 THR cc_start: 0.8976 (p) cc_final: 0.8597 (t) REVERT: J 198 SER cc_start: 0.9201 (t) cc_final: 0.8647 (p) REVERT: J 208 MET cc_start: 0.9098 (mmt) cc_final: 0.8789 (mmt) REVERT: K 72 MET cc_start: 0.8829 (ttp) cc_final: 0.8258 (tmm) REVERT: K 73 SER cc_start: 0.9331 (t) cc_final: 0.8390 (p) REVERT: K 75 LEU cc_start: 0.9426 (mm) cc_final: 0.9155 (tp) REVERT: K 76 MET cc_start: 0.8371 (mtp) cc_final: 0.7651 (mtp) REVERT: K 185 ASN cc_start: 0.8593 (p0) cc_final: 0.8199 (p0) REVERT: K 194 ASN cc_start: 0.8800 (t0) cc_final: 0.8412 (t0) REVERT: L 11 ILE cc_start: 0.8623 (mt) cc_final: 0.8310 (pt) REVERT: L 68 GLN cc_start: 0.8601 (tp40) cc_final: 0.8206 (tp40) REVERT: L 73 MET cc_start: 0.8274 (tmm) cc_final: 0.7473 (tmm) REVERT: L 92 PRO cc_start: 0.7880 (Cg_exo) cc_final: 0.7597 (Cg_endo) REVERT: L 106 LEU cc_start: 0.8683 (mt) cc_final: 0.8271 (tp) REVERT: L 108 ARG cc_start: 0.7103 (OUTLIER) cc_final: 0.6789 (ttp80) REVERT: M 12 LEU cc_start: 0.9161 (mt) cc_final: 0.8753 (pp) REVERT: M 80 LYS cc_start: 0.9468 (mttt) cc_final: 0.9179 (mttm) REVERT: M 81 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8604 (mtm) REVERT: M 91 ASN cc_start: 0.7597 (m-40) cc_final: 0.7385 (m-40) REVERT: M 113 ASN cc_start: 0.8874 (m-40) cc_final: 0.8381 (m110) REVERT: N 34 LYS cc_start: 0.9637 (mttt) cc_final: 0.9311 (mttt) REVERT: N 53 LYS cc_start: 0.9581 (pttp) cc_final: 0.9312 (pttp) REVERT: N 88 PHE cc_start: 0.9154 (t80) cc_final: 0.8631 (t80) REVERT: N 105 ASP cc_start: 0.8459 (t0) cc_final: 0.8082 (t0) REVERT: O 55 PHE cc_start: 0.8803 (t80) cc_final: 0.8600 (t80) REVERT: O 86 ASN cc_start: 0.9436 (m-40) cc_final: 0.9236 (m110) REVERT: O 93 ASP cc_start: 0.8248 (p0) cc_final: 0.8001 (p0) REVERT: O 98 ASN cc_start: 0.9458 (m-40) cc_final: 0.9218 (m110) REVERT: O 100 LEU cc_start: 0.9491 (tp) cc_final: 0.9278 (mt) REVERT: O 114 TYR cc_start: 0.8441 (t80) cc_final: 0.8124 (t80) REVERT: P 248 TRP cc_start: 0.7743 (t60) cc_final: 0.7478 (t60) REVERT: P 275 GLU cc_start: 0.8238 (mt-10) cc_final: 0.7991 (pt0) REVERT: P 319 GLU cc_start: 0.9076 (mt-10) cc_final: 0.8868 (mp0) REVERT: P 331 ILE cc_start: 0.8477 (mt) cc_final: 0.8263 (mp) REVERT: P 334 ASP cc_start: 0.8869 (m-30) cc_final: 0.8617 (p0) REVERT: P 340 GLU cc_start: 0.8596 (mt-10) cc_final: 0.8298 (mt-10) REVERT: P 342 LEU cc_start: 0.8943 (mp) cc_final: 0.8542 (mp) REVERT: P 448 VAL cc_start: 0.9033 (t) cc_final: 0.8828 (t) REVERT: P 460 MET cc_start: 0.8262 (mmt) cc_final: 0.7517 (mmt) REVERT: Q 86 LEU cc_start: 0.9025 (tp) cc_final: 0.8772 (tp) REVERT: Q 113 GLU cc_start: 0.8615 (tp30) cc_final: 0.8162 (tp30) REVERT: Q 129 LYS cc_start: 0.9018 (mttt) cc_final: 0.8534 (mtpt) REVERT: Q 136 LEU cc_start: 0.8996 (OUTLIER) cc_final: 0.8713 (tt) REVERT: Q 145 PRO cc_start: 0.9451 (Cg_exo) cc_final: 0.9201 (Cg_endo) REVERT: Q 151 PHE cc_start: 0.8911 (m-10) cc_final: 0.8574 (m-10) REVERT: Q 155 MET cc_start: 0.8660 (mtp) cc_final: 0.7998 (mtp) REVERT: Q 159 LEU cc_start: 0.9048 (tp) cc_final: 0.8827 (tp) REVERT: Q 161 MET cc_start: 0.8440 (ttp) cc_final: 0.8011 (ppp) REVERT: Q 188 MET cc_start: 0.7977 (ttm) cc_final: 0.7725 (ttp) REVERT: Q 200 PHE cc_start: 0.9422 (t80) cc_final: 0.8989 (t80) REVERT: Q 218 PRO cc_start: 0.8877 (Cg_exo) cc_final: 0.8526 (Cg_endo) REVERT: Q 225 LEU cc_start: 0.9638 (mt) cc_final: 0.9208 (tp) REVERT: Q 228 THR cc_start: 0.9223 (m) cc_final: 0.8264 (m) REVERT: Q 229 MET cc_start: 0.8190 (mmm) cc_final: 0.6751 (mmt) REVERT: Q 260 LEU cc_start: 0.9295 (mp) cc_final: 0.9093 (tp) REVERT: R 60 TYR cc_start: 0.8729 (m-80) cc_final: 0.8366 (m-10) REVERT: R 126 TYR cc_start: 0.8020 (m-80) cc_final: 0.7712 (m-80) REVERT: R 133 LEU cc_start: 0.9520 (mt) cc_final: 0.9291 (mt) REVERT: R 153 ARG cc_start: 0.9056 (mmm160) cc_final: 0.8357 (tpm170) REVERT: R 162 GLN cc_start: 0.9367 (mt0) cc_final: 0.8709 (tt0) REVERT: R 166 TYR cc_start: 0.9067 (m-80) cc_final: 0.8617 (m-80) REVERT: R 169 THR cc_start: 0.7978 (m) cc_final: 0.7487 (m) REVERT: R 175 ILE cc_start: 0.9393 (mt) cc_final: 0.9057 (mt) REVERT: R 178 LEU cc_start: 0.9490 (mt) cc_final: 0.9075 (tp) REVERT: R 179 PHE cc_start: 0.9204 (m-80) cc_final: 0.8816 (m-10) REVERT: R 181 LEU cc_start: 0.9466 (mt) cc_final: 0.9206 (pp) REVERT: R 200 PHE cc_start: 0.8582 (t80) cc_final: 0.8368 (t80) REVERT: R 201 LYS cc_start: 0.8723 (pttm) cc_final: 0.8511 (pttm) REVERT: S 60 TYR cc_start: 0.8774 (m-80) cc_final: 0.8393 (m-80) REVERT: S 90 GLU cc_start: 0.8482 (tp30) cc_final: 0.8181 (mm-30) REVERT: S 103 MET cc_start: 0.5751 (ttm) cc_final: 0.4714 (ttm) REVERT: S 109 GLU cc_start: 0.8391 (mt-10) cc_final: 0.7375 (mm-30) REVERT: S 130 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9119 (tp) REVERT: S 163 ILE cc_start: 0.9352 (mm) cc_final: 0.9060 (mm) REVERT: S 173 GLU cc_start: 0.8727 (mp0) cc_final: 0.8480 (tp30) REVERT: S 177 GLN cc_start: 0.8756 (mt0) cc_final: 0.8363 (pt0) REVERT: S 179 PHE cc_start: 0.9163 (m-80) cc_final: 0.8810 (m-80) REVERT: S 188 MET cc_start: 0.8468 (tpt) cc_final: 0.7979 (tpt) REVERT: S 192 LYS cc_start: 0.9079 (mmtt) cc_final: 0.8750 (mmmt) REVERT: S 195 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8388 (mm-30) REVERT: S 264 ASP cc_start: 0.8756 (t0) cc_final: 0.8006 (t0) REVERT: S 265 ARG cc_start: 0.9111 (mmm160) cc_final: 0.8706 (mmm160) REVERT: a 24 CYS cc_start: 0.9021 (m) cc_final: 0.7826 (t) REVERT: a 59 GLU cc_start: 0.8849 (mt-10) cc_final: 0.8484 (mt-10) REVERT: a 64 LYS cc_start: 0.9211 (ttpt) cc_final: 0.8810 (mmtt) REVERT: a 101 PHE cc_start: 0.8408 (m-80) cc_final: 0.8120 (m-80) REVERT: a 272 LEU cc_start: 0.9132 (tp) cc_final: 0.8791 (tp) REVERT: a 276 GLU cc_start: 0.8858 (mt-10) cc_final: 0.8602 (pt0) REVERT: a 283 LEU cc_start: 0.9106 (mt) cc_final: 0.8657 (mt) REVERT: a 299 LYS cc_start: 0.8798 (mttt) cc_final: 0.8448 (tppt) REVERT: a 306 THR cc_start: 0.8624 (m) cc_final: 0.8008 (p) REVERT: a 375 GLN cc_start: 0.8155 (tp40) cc_final: 0.7404 (tp40) REVERT: a 379 ASP cc_start: 0.8621 (m-30) cc_final: 0.7524 (m-30) REVERT: a 439 MET cc_start: 0.7588 (ptp) cc_final: 0.7181 (ppp) REVERT: a 540 MET cc_start: 0.7745 (OUTLIER) cc_final: 0.7480 (ptp) REVERT: a 547 ILE cc_start: 0.8865 (mm) cc_final: 0.8657 (mm) REVERT: a 584 PHE cc_start: 0.8375 (m-10) cc_final: 0.7932 (m-80) REVERT: a 589 ILE cc_start: 0.8274 (mt) cc_final: 0.7978 (tt) REVERT: a 593 TYR cc_start: 0.7377 (m-10) cc_final: 0.7105 (m-10) REVERT: a 616 MET cc_start: 0.7614 (ttt) cc_final: 0.7358 (tpt) REVERT: a 641 ILE cc_start: 0.9087 (mm) cc_final: 0.8885 (pt) REVERT: a 650 TRP cc_start: 0.8417 (m100) cc_final: 0.7950 (m100) REVERT: a 739 TYR cc_start: 0.7969 (m-80) cc_final: 0.7420 (m-80) REVERT: a 778 PHE cc_start: 0.7437 (m-80) cc_final: 0.7108 (m-80) REVERT: b 16 TRP cc_start: 0.8621 (m100) cc_final: 0.8334 (m100) REVERT: b 30 ASP cc_start: 0.7582 (t0) cc_final: 0.7045 (t0) REVERT: b 40 PHE cc_start: 0.6133 (m-10) cc_final: 0.5843 (m-80) REVERT: b 132 HIS cc_start: 0.8430 (t70) cc_final: 0.8065 (t-170) REVERT: b 202 LYS cc_start: 0.7887 (mmtt) cc_final: 0.7468 (mmmt) REVERT: c 318 LYS cc_start: 0.7875 (mttt) cc_final: 0.7391 (mtmt) REVERT: c 363 PHE cc_start: 0.8915 (t80) cc_final: 0.8676 (t80) REVERT: c 373 LYS cc_start: 0.8917 (mttt) cc_final: 0.8522 (mmtt) REVERT: c 374 LYS cc_start: 0.8880 (mttt) cc_final: 0.8177 (mtmt) REVERT: d 53 ASP cc_start: 0.8009 (m-30) cc_final: 0.7555 (t70) REVERT: d 157 ASP cc_start: 0.7032 (m-30) cc_final: 0.6274 (m-30) REVERT: d 171 GLN cc_start: 0.8883 (tp-100) cc_final: 0.8348 (tp40) REVERT: d 194 TYR cc_start: 0.8664 (t80) cc_final: 0.8418 (t80) REVERT: d 208 MET cc_start: 0.9261 (mmm) cc_final: 0.8972 (mmm) REVERT: d 213 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7318 (mt-10) REVERT: f 57 ASN cc_start: 0.8686 (m-40) cc_final: 0.8446 (p0) REVERT: f 61 LEU cc_start: 0.9401 (mt) cc_final: 0.9053 (tp) REVERT: f 63 GLU cc_start: 0.8281 (tm-30) cc_final: 0.7576 (tm-30) REVERT: f 67 TYR cc_start: 0.7614 (m-80) cc_final: 0.7139 (m-80) REVERT: f 68 ASN cc_start: 0.8006 (m-40) cc_final: 0.7735 (m110) REVERT: g 54 LYS cc_start: 0.8767 (mttt) cc_final: 0.8450 (tttp) REVERT: g 124 GLN cc_start: 0.8148 (tp-100) cc_final: 0.7505 (tm-30) REVERT: g 128 PHE cc_start: 0.8510 (t80) cc_final: 0.8284 (t80) REVERT: g 131 MET cc_start: 0.8552 (ttp) cc_final: 0.8351 (ttp) REVERT: h 37 SER cc_start: 0.9014 (m) cc_final: 0.8582 (p) REVERT: h 53 MET cc_start: 0.8398 (mmm) cc_final: 0.8192 (mmm) REVERT: h 70 LEU cc_start: 0.9248 (tp) cc_final: 0.8992 (tt) REVERT: h 123 GLN cc_start: 0.8796 (mm-40) cc_final: 0.8298 (mp10) REVERT: h 124 GLN cc_start: 0.8196 (tm-30) cc_final: 0.7943 (tm-30) REVERT: i 53 MET cc_start: 0.7513 (mmm) cc_final: 0.7286 (mmt) REVERT: i 79 SER cc_start: 0.9115 (m) cc_final: 0.8730 (t) REVERT: i 115 ASP cc_start: 0.8799 (t70) cc_final: 0.8285 (t0) REVERT: j 39 THR cc_start: 0.8706 (m) cc_final: 0.8483 (p) REVERT: j 54 LYS cc_start: 0.8268 (mttt) cc_final: 0.7856 (mmtt) REVERT: j 57 ILE cc_start: 0.9276 (mm) cc_final: 0.9060 (mm) REVERT: j 143 LEU cc_start: 0.8709 (tp) cc_final: 0.8464 (tp) REVERT: k 12 SER cc_start: 0.8688 (p) cc_final: 0.8401 (p) REVERT: k 17 MET cc_start: 0.8316 (mmp) cc_final: 0.7972 (tpp) REVERT: k 53 MET cc_start: 0.7895 (mmm) cc_final: 0.7651 (tpp) REVERT: k 98 SER cc_start: 0.8905 (t) cc_final: 0.8433 (p) REVERT: l 119 ARG cc_start: 0.7687 (mtp85) cc_final: 0.7289 (mtt180) REVERT: l 124 GLN cc_start: 0.8333 (tp-100) cc_final: 0.7872 (tm-30) REVERT: l 131 MET cc_start: 0.8011 (ttp) cc_final: 0.7736 (ttp) REVERT: m 17 MET cc_start: 0.8325 (mmp) cc_final: 0.7824 (ttt) REVERT: m 46 VAL cc_start: 0.9126 (t) cc_final: 0.8828 (p) REVERT: n 78 ASN cc_start: 0.8175 (OUTLIER) cc_final: 0.7920 (t0) REVERT: n 93 LEU cc_start: 0.9606 (tp) cc_final: 0.9325 (tt) REVERT: n 124 GLN cc_start: 0.8587 (tp-100) cc_final: 0.7676 (tp-100) REVERT: n 131 MET cc_start: 0.7251 (ttp) cc_final: 0.7015 (ttp) REVERT: o 7 ASN cc_start: 0.8015 (p0) cc_final: 0.7814 (p0) REVERT: o 21 SER cc_start: 0.9201 (m) cc_final: 0.8983 (m) REVERT: o 54 LYS cc_start: 0.8381 (mttt) cc_final: 0.7652 (mtpp) REVERT: p 304 SER cc_start: 0.9125 (p) cc_final: 0.8896 (t) REVERT: p 314 MET cc_start: 0.8201 (mmm) cc_final: 0.7912 (mmp) REVERT: p 331 MET cc_start: 0.7392 (ptp) cc_final: 0.7071 (ptp) REVERT: p 332 ASP cc_start: 0.7960 (t0) cc_final: 0.7153 (p0) outliers start: 255 outliers final: 147 residues processed: 2569 average time/residue: 0.7084 time to fit residues: 3104.1437 Evaluate side-chains 2255 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 2091 time to evaluate : 6.747 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 SER Chi-restraints excluded: chain A residue 515 ILE Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 165 LYS Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 224 ASN Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 349 ASP Chi-restraints excluded: chain B residue 351 THR Chi-restraints excluded: chain B residue 384 SER Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 507 ILE Chi-restraints excluded: chain B residue 515 ILE Chi-restraints excluded: chain B residue 604 LEU Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 186 ASP Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 304 SER Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 453 SER Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 146 LEU Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 273 ILE Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain F residue 111 SER Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 327 MET Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain G residue 22 LEU Chi-restraints excluded: chain G residue 48 LEU Chi-restraints excluded: chain G residue 109 MET Chi-restraints excluded: chain G residue 207 MET Chi-restraints excluded: chain G residue 374 ILE Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain I residue 14 HIS Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 104 LYS Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 176 ASP Chi-restraints excluded: chain J residue 16 MET Chi-restraints excluded: chain J residue 221 ASN Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 159 THR Chi-restraints excluded: chain L residue 35 ASN Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 108 ARG Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain P residue 210 ARG Chi-restraints excluded: chain P residue 259 HIS Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain Q residue 74 CYS Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 136 LEU Chi-restraints excluded: chain Q residue 142 ASN Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 181 LEU Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 207 GLN Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain Q residue 267 VAL Chi-restraints excluded: chain R residue 35 THR Chi-restraints excluded: chain R residue 113 GLU Chi-restraints excluded: chain R residue 186 LEU Chi-restraints excluded: chain S residue 97 SER Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 133 LEU Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 67 PHE Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 318 CYS Chi-restraints excluded: chain a residue 435 ASN Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 540 MET Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 581 SER Chi-restraints excluded: chain a residue 817 THR Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 191 VAL Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain d residue 29 SER Chi-restraints excluded: chain e residue 16 PHE Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 72 THR Chi-restraints excluded: chain f residue 14 CYS Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 43 ASP Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 21 SER Chi-restraints excluded: chain g residue 64 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 78 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 23 MET Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 55 SER Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 121 THR Chi-restraints excluded: chain k residue 26 SER Chi-restraints excluded: chain k residue 110 ILE Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 67 ILE Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 78 ASN Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 132 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 458 optimal weight: 8.9990 chunk 255 optimal weight: 5.9990 chunk 686 optimal weight: 1.9990 chunk 561 optimal weight: 10.0000 chunk 227 optimal weight: 1.9990 chunk 826 optimal weight: 1.9990 chunk 892 optimal weight: 0.7980 chunk 735 optimal weight: 0.1980 chunk 819 optimal weight: 0.9980 chunk 281 optimal weight: 3.9990 chunk 662 optimal weight: 4.9990 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 444 HIS B 65 GLN ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 543 ASN B 573 HIS ** C 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 199 HIS ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 214 ASN H 152 GLN ** I 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 9 GLN J 47 GLN J 63 GLN ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 77 ASN ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 41 GLN ** M 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 6 GLN ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 259 HIS P 324 GLN P 412 HIS ** P 457 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 19 HIS R 132 GLN R 135 GLN R 184 HIS ** S 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 534 ASN a 559 ASN a 720 HIS ** a 807 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 812 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 171 GLN ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 346 ASN ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 92 GLN k 78 ASN l 78 ASN n 6 ASN n 123 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 moved from start: 0.4444 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 73286 Z= 0.263 Angle : 0.684 14.036 99023 Z= 0.355 Chirality : 0.044 0.351 11236 Planarity : 0.005 0.119 12672 Dihedral : 5.277 94.843 9938 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 15.20 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.42 % Favored : 97.57 % Rotamer: Outliers : 3.92 % Allowed : 15.99 % Favored : 80.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: 0.29 (0.09), residues: 9090 helix: 0.66 (0.07), residues: 5353 sheet: -1.08 (0.17), residues: 855 loop : 0.01 (0.12), residues: 2882 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP a 479 HIS 0.023 0.002 HIS R 184 PHE 0.041 0.002 PHE G 64 TYR 0.053 0.002 TYR I 56 ARG 0.013 0.001 ARG C 571 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2490 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 2185 time to evaluate : 6.802 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9005 (mmp) cc_final: 0.8565 (mmt) REVERT: A 69 GLU cc_start: 0.7408 (mp0) cc_final: 0.7108 (mp0) REVERT: A 80 LEU cc_start: 0.8933 (tt) cc_final: 0.8297 (mt) REVERT: A 134 GLU cc_start: 0.7390 (pm20) cc_final: 0.7021 (pm20) REVERT: A 261 GLN cc_start: 0.8360 (OUTLIER) cc_final: 0.7962 (mp10) REVERT: A 268 ASN cc_start: 0.8217 (p0) cc_final: 0.7815 (p0) REVERT: A 350 SER cc_start: 0.8257 (t) cc_final: 0.7669 (m) REVERT: A 377 TYR cc_start: 0.8900 (p90) cc_final: 0.8699 (p90) REVERT: A 447 SER cc_start: 0.8687 (m) cc_final: 0.8308 (p) REVERT: A 449 ASN cc_start: 0.8365 (t0) cc_final: 0.8149 (t0) REVERT: A 510 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8471 (mt-10) REVERT: A 540 MET cc_start: 0.7957 (mtp) cc_final: 0.7623 (mtp) REVERT: A 548 TYR cc_start: 0.8043 (t80) cc_final: 0.7088 (t80) REVERT: A 550 MET cc_start: 0.9140 (mmm) cc_final: 0.8744 (tpp) REVERT: A 601 TYR cc_start: 0.8707 (m-80) cc_final: 0.8484 (m-80) REVERT: A 603 GLN cc_start: 0.8997 (tp40) cc_final: 0.8690 (tp-100) REVERT: B 58 GLU cc_start: 0.7042 (tm-30) cc_final: 0.6835 (tm-30) REVERT: B 106 LEU cc_start: 0.8710 (mt) cc_final: 0.8503 (mm) REVERT: B 254 CYS cc_start: 0.8202 (m) cc_final: 0.7491 (m) REVERT: B 284 MET cc_start: 0.9261 (mmp) cc_final: 0.8941 (mmp) REVERT: B 285 SER cc_start: 0.9383 (m) cc_final: 0.8904 (t) REVERT: B 305 ILE cc_start: 0.9493 (tt) cc_final: 0.9173 (tp) REVERT: B 335 GLU cc_start: 0.8162 (mt-10) cc_final: 0.7897 (mt-10) REVERT: B 349 ASP cc_start: 0.7048 (OUTLIER) cc_final: 0.6805 (t70) REVERT: B 362 SER cc_start: 0.9074 (t) cc_final: 0.8869 (p) REVERT: B 436 ASP cc_start: 0.8811 (t0) cc_final: 0.8481 (t0) REVERT: B 438 LYS cc_start: 0.9053 (tppt) cc_final: 0.8748 (tppp) REVERT: B 485 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8774 (mm-30) REVERT: B 494 GLN cc_start: 0.8795 (mt0) cc_final: 0.8435 (pp30) REVERT: B 516 LYS cc_start: 0.8669 (mtmt) cc_final: 0.8376 (mtpt) REVERT: B 530 ARG cc_start: 0.7378 (ttm110) cc_final: 0.7083 (ptm-80) REVERT: B 550 MET cc_start: 0.8185 (mmm) cc_final: 0.7597 (tpt) REVERT: B 553 ARG cc_start: 0.8867 (mtp85) cc_final: 0.8655 (mtm110) REVERT: B 608 MET cc_start: 0.7848 (tmm) cc_final: 0.7601 (tmm) REVERT: C 71 SER cc_start: 0.9361 (t) cc_final: 0.8948 (p) REVERT: C 95 MET cc_start: 0.8417 (mmm) cc_final: 0.8054 (mmm) REVERT: C 221 LEU cc_start: 0.8631 (mt) cc_final: 0.8267 (tt) REVERT: C 279 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7524 (mt-10) REVERT: C 318 MET cc_start: 0.9240 (mmm) cc_final: 0.8296 (mtt) REVERT: C 360 GLU cc_start: 0.7756 (tt0) cc_final: 0.7326 (tt0) REVERT: C 406 ILE cc_start: 0.9074 (mt) cc_final: 0.8872 (mm) REVERT: C 419 ASP cc_start: 0.8945 (OUTLIER) cc_final: 0.8285 (p0) REVERT: C 438 LYS cc_start: 0.8941 (tttt) cc_final: 0.8594 (tptt) REVERT: C 442 ARG cc_start: 0.8133 (mmt90) cc_final: 0.7655 (mmt90) REVERT: C 445 PHE cc_start: 0.8323 (m-80) cc_final: 0.8016 (m-10) REVERT: C 458 MET cc_start: 0.8649 (mmt) cc_final: 0.8362 (mmt) REVERT: C 481 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8353 (mt-10) REVERT: C 485 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8761 (mm-30) REVERT: C 550 MET cc_start: 0.8908 (tpp) cc_final: 0.8656 (tpp) REVERT: C 567 TRP cc_start: 0.7319 (t60) cc_final: 0.7080 (t60) REVERT: D 40 LEU cc_start: 0.9046 (tp) cc_final: 0.8794 (tp) REVERT: D 42 GLN cc_start: 0.8800 (mm-40) cc_final: 0.8527 (mm-40) REVERT: D 112 CYS cc_start: 0.9089 (t) cc_final: 0.8592 (m) REVERT: D 153 ILE cc_start: 0.9000 (pt) cc_final: 0.8725 (pt) REVERT: D 201 GLU cc_start: 0.8486 (mp0) cc_final: 0.8247 (mm-30) REVERT: D 300 MET cc_start: 0.9084 (mmm) cc_final: 0.8451 (mmp) REVERT: D 355 THR cc_start: 0.9318 (m) cc_final: 0.8851 (p) REVERT: D 358 ASN cc_start: 0.8611 (t0) cc_final: 0.8186 (t0) REVERT: D 475 GLU cc_start: 0.7588 (tp30) cc_final: 0.6872 (tp30) REVERT: D 482 GLN cc_start: 0.8784 (tp40) cc_final: 0.8114 (tp40) REVERT: D 503 PHE cc_start: 0.8575 (m-80) cc_final: 0.8070 (m-80) REVERT: E 42 GLN cc_start: 0.8474 (mm-40) cc_final: 0.7964 (mm-40) REVERT: E 87 LEU cc_start: 0.8893 (mt) cc_final: 0.8548 (tt) REVERT: E 97 GLN cc_start: 0.7933 (tt0) cc_final: 0.7617 (tt0) REVERT: E 137 LYS cc_start: 0.8607 (mmtt) cc_final: 0.8218 (mmmm) REVERT: E 141 ARG cc_start: 0.8372 (mmm160) cc_final: 0.8143 (mmm160) REVERT: E 238 MET cc_start: 0.8975 (tpt) cc_final: 0.8701 (tpp) REVERT: E 336 GLU cc_start: 0.8034 (tp30) cc_final: 0.7689 (tp30) REVERT: E 345 ASN cc_start: 0.8580 (m-40) cc_final: 0.8192 (t0) REVERT: E 355 THR cc_start: 0.8962 (m) cc_final: 0.8406 (p) REVERT: E 374 GLU cc_start: 0.7978 (mp0) cc_final: 0.7731 (mp0) REVERT: E 412 ARG cc_start: 0.7896 (ttm110) cc_final: 0.7658 (ttp-110) REVERT: E 459 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7861 (mt-10) REVERT: F 83 SER cc_start: 0.9185 (t) cc_final: 0.8953 (m) REVERT: F 145 VAL cc_start: 0.9245 (t) cc_final: 0.9030 (m) REVERT: F 162 CYS cc_start: 0.8965 (m) cc_final: 0.8719 (m) REVERT: F 242 ARG cc_start: 0.8487 (ttp80) cc_final: 0.7929 (ttp80) REVERT: F 269 ILE cc_start: 0.9268 (mm) cc_final: 0.8965 (mm) REVERT: F 271 ARG cc_start: 0.8557 (ptp-170) cc_final: 0.8260 (ptp-170) REVERT: F 420 ASN cc_start: 0.9200 (m-40) cc_final: 0.8773 (m110) REVERT: F 503 PHE cc_start: 0.8972 (m-80) cc_final: 0.8766 (m-80) REVERT: G 19 TRP cc_start: 0.8826 (t60) cc_final: 0.8551 (t60) REVERT: G 76 MET cc_start: 0.8362 (mmt) cc_final: 0.7978 (mmt) REVERT: G 330 LYS cc_start: 0.9652 (mmtm) cc_final: 0.9418 (ptpp) REVERT: H 16 GLN cc_start: 0.8306 (tm-30) cc_final: 0.7733 (tm-30) REVERT: H 45 ARG cc_start: 0.8133 (mtm110) cc_final: 0.7585 (ptp-170) REVERT: H 58 MET cc_start: 0.6900 (ppp) cc_final: 0.6342 (ppp) REVERT: H 91 GLN cc_start: 0.8552 (tt0) cc_final: 0.7982 (tt0) REVERT: H 136 ARG cc_start: 0.7451 (ttp80) cc_final: 0.7153 (ttp80) REVERT: H 155 PHE cc_start: 0.8123 (t80) cc_final: 0.7874 (t80) REVERT: H 195 GLU cc_start: 0.8266 (tp30) cc_final: 0.7937 (tp30) REVERT: I 15 MET cc_start: 0.8388 (mmm) cc_final: 0.8023 (mmm) REVERT: I 67 GLN cc_start: 0.8883 (tp-100) cc_final: 0.8672 (tm-30) REVERT: I 72 MET cc_start: 0.8539 (tmm) cc_final: 0.8099 (ppp) REVERT: I 89 ASP cc_start: 0.8670 (m-30) cc_final: 0.8357 (t70) REVERT: I 90 LEU cc_start: 0.9251 (mt) cc_final: 0.8030 (mm) REVERT: I 93 ASP cc_start: 0.8221 (m-30) cc_final: 0.7926 (p0) REVERT: I 106 VAL cc_start: 0.8901 (m) cc_final: 0.8645 (m) REVERT: I 112 TYR cc_start: 0.9283 (t80) cc_final: 0.8763 (t80) REVERT: I 154 MET cc_start: 0.8412 (mmm) cc_final: 0.8106 (mmm) REVERT: I 191 LYS cc_start: 0.8214 (pttt) cc_final: 0.7699 (ptpt) REVERT: J 74 ASN cc_start: 0.8396 (p0) cc_final: 0.7862 (p0) REVERT: J 75 LEU cc_start: 0.9299 (mt) cc_final: 0.9040 (mt) REVERT: J 77 ASN cc_start: 0.9124 (m110) cc_final: 0.8820 (t0) REVERT: J 90 LEU cc_start: 0.9476 (mt) cc_final: 0.9107 (mm) REVERT: J 106 VAL cc_start: 0.8915 (m) cc_final: 0.8626 (p) REVERT: J 112 TYR cc_start: 0.8643 (t80) cc_final: 0.8242 (t80) REVERT: J 154 MET cc_start: 0.8310 (mmm) cc_final: 0.8011 (mmm) REVERT: J 177 ILE cc_start: 0.9008 (mm) cc_final: 0.8780 (mt) REVERT: J 198 SER cc_start: 0.9176 (t) cc_final: 0.8361 (p) REVERT: J 207 MET cc_start: 0.7785 (mmp) cc_final: 0.7402 (mmp) REVERT: K 72 MET cc_start: 0.8901 (ttp) cc_final: 0.8319 (tmm) REVERT: K 73 SER cc_start: 0.9356 (t) cc_final: 0.8405 (p) REVERT: K 75 LEU cc_start: 0.9436 (mm) cc_final: 0.9194 (tp) REVERT: K 76 MET cc_start: 0.8432 (mtp) cc_final: 0.7648 (mtp) REVERT: K 185 ASN cc_start: 0.8571 (p0) cc_final: 0.8270 (p0) REVERT: K 194 ASN cc_start: 0.8835 (t0) cc_final: 0.8511 (t0) REVERT: K 200 LEU cc_start: 0.8805 (OUTLIER) cc_final: 0.8504 (tt) REVERT: L 11 ILE cc_start: 0.8578 (mt) cc_final: 0.8306 (pt) REVERT: L 68 GLN cc_start: 0.8778 (tp40) cc_final: 0.8329 (tp40) REVERT: L 73 MET cc_start: 0.8542 (tmm) cc_final: 0.8276 (ppp) REVERT: L 108 ARG cc_start: 0.7142 (OUTLIER) cc_final: 0.6584 (ttp80) REVERT: M 6 GLN cc_start: 0.8636 (pm20) cc_final: 0.8319 (pp30) REVERT: M 12 LEU cc_start: 0.9134 (mt) cc_final: 0.8829 (pp) REVERT: M 56 LYS cc_start: 0.8654 (mmmt) cc_final: 0.7598 (mmmt) REVERT: M 78 GLN cc_start: 0.9495 (mm-40) cc_final: 0.9074 (mm-40) REVERT: M 80 LYS cc_start: 0.9497 (mttt) cc_final: 0.9079 (mttm) REVERT: M 81 MET cc_start: 0.8803 (OUTLIER) cc_final: 0.8337 (mtm) REVERT: M 90 GLN cc_start: 0.8842 (tm-30) cc_final: 0.8597 (pp30) REVERT: M 91 ASN cc_start: 0.7537 (m-40) cc_final: 0.7034 (m-40) REVERT: M 105 ASP cc_start: 0.8544 (t0) cc_final: 0.8285 (t0) REVERT: N 84 LEU cc_start: 0.9524 (mt) cc_final: 0.9206 (mt) REVERT: N 86 ASN cc_start: 0.9025 (m110) cc_final: 0.8824 (p0) REVERT: N 88 PHE cc_start: 0.9204 (t80) cc_final: 0.8544 (t80) REVERT: N 99 LEU cc_start: 0.9526 (mm) cc_final: 0.9267 (tt) REVERT: N 100 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.8909 (mt) REVERT: N 105 ASP cc_start: 0.8353 (t0) cc_final: 0.8011 (t0) REVERT: O 66 HIS cc_start: 0.8243 (t70) cc_final: 0.7759 (t70) REVERT: O 86 ASN cc_start: 0.9454 (m-40) cc_final: 0.9199 (m110) REVERT: O 98 ASN cc_start: 0.9479 (m-40) cc_final: 0.9254 (m110) REVERT: O 100 LEU cc_start: 0.9469 (tp) cc_final: 0.9264 (mt) REVERT: O 113 ASN cc_start: 0.9099 (m-40) cc_final: 0.8861 (m110) REVERT: P 208 MET cc_start: 0.7736 (tpt) cc_final: 0.7433 (tpt) REVERT: P 275 GLU cc_start: 0.8282 (mt-10) cc_final: 0.8011 (pt0) REVERT: P 329 GLU cc_start: 0.8788 (tm-30) cc_final: 0.8430 (tm-30) REVERT: P 334 ASP cc_start: 0.8912 (m-30) cc_final: 0.8502 (p0) REVERT: P 460 MET cc_start: 0.8232 (mmt) cc_final: 0.7642 (mmt) REVERT: Q 129 LYS cc_start: 0.9068 (mttt) cc_final: 0.8487 (mtpt) REVERT: Q 145 PRO cc_start: 0.9463 (Cg_exo) cc_final: 0.9190 (Cg_endo) REVERT: Q 151 PHE cc_start: 0.8932 (m-10) cc_final: 0.8589 (m-10) REVERT: Q 188 MET cc_start: 0.7951 (ttm) cc_final: 0.7685 (ttp) REVERT: Q 200 PHE cc_start: 0.9418 (t80) cc_final: 0.9038 (t80) REVERT: Q 203 TYR cc_start: 0.9206 (t80) cc_final: 0.8985 (t80) REVERT: Q 218 PRO cc_start: 0.8902 (Cg_exo) cc_final: 0.8600 (Cg_endo) REVERT: Q 225 LEU cc_start: 0.9665 (mt) cc_final: 0.9138 (tp) REVERT: R 109 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8494 (mt-10) REVERT: R 112 TYR cc_start: 0.9238 (t80) cc_final: 0.8994 (t80) REVERT: R 133 LEU cc_start: 0.9477 (mt) cc_final: 0.9251 (mt) REVERT: R 153 ARG cc_start: 0.9088 (mmm160) cc_final: 0.8541 (tpm170) REVERT: R 166 TYR cc_start: 0.9036 (m-80) cc_final: 0.8467 (m-10) REVERT: R 175 ILE cc_start: 0.9401 (mt) cc_final: 0.9027 (mt) REVERT: R 177 GLN cc_start: 0.9236 (mt0) cc_final: 0.9018 (mm110) REVERT: R 178 LEU cc_start: 0.9524 (mt) cc_final: 0.9149 (tp) REVERT: R 184 HIS cc_start: 0.9314 (m90) cc_final: 0.8886 (m90) REVERT: R 197 TYR cc_start: 0.8602 (t80) cc_final: 0.7773 (t80) REVERT: R 200 PHE cc_start: 0.8688 (t80) cc_final: 0.8330 (t80) REVERT: S 28 TYR cc_start: 0.8442 (t80) cc_final: 0.8216 (t80) REVERT: S 42 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8770 (mm) REVERT: S 60 TYR cc_start: 0.8801 (m-80) cc_final: 0.8418 (m-80) REVERT: S 109 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8038 (mm-30) REVERT: S 140 LEU cc_start: 0.9082 (mm) cc_final: 0.8831 (tp) REVERT: S 163 ILE cc_start: 0.9331 (mm) cc_final: 0.9011 (mm) REVERT: S 173 GLU cc_start: 0.8744 (mp0) cc_final: 0.8384 (tp30) REVERT: S 179 PHE cc_start: 0.9185 (m-80) cc_final: 0.8827 (m-80) REVERT: S 188 MET cc_start: 0.8755 (tpt) cc_final: 0.8347 (tpt) REVERT: S 192 LYS cc_start: 0.9157 (mmtt) cc_final: 0.8792 (mmmt) REVERT: S 195 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8563 (mm-30) REVERT: S 264 ASP cc_start: 0.8844 (t0) cc_final: 0.8280 (t0) REVERT: S 265 ARG cc_start: 0.9095 (mmm160) cc_final: 0.8722 (mmm160) REVERT: a 24 CYS cc_start: 0.9068 (m) cc_final: 0.7945 (t) REVERT: a 56 ARG cc_start: 0.8291 (mtt90) cc_final: 0.8086 (mmt-90) REVERT: a 65 LEU cc_start: 0.8060 (tt) cc_final: 0.7847 (tp) REVERT: a 101 PHE cc_start: 0.8553 (m-80) cc_final: 0.8106 (m-80) REVERT: a 276 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8594 (pt0) REVERT: a 299 LYS cc_start: 0.8866 (mttt) cc_final: 0.8368 (tppt) REVERT: a 355 MET cc_start: 0.7764 (mmm) cc_final: 0.4319 (mmm) REVERT: a 375 GLN cc_start: 0.8186 (tp40) cc_final: 0.7603 (tp40) REVERT: a 379 ASP cc_start: 0.8471 (m-30) cc_final: 0.7639 (m-30) REVERT: a 439 MET cc_start: 0.7670 (ptp) cc_final: 0.7316 (ppp) REVERT: a 553 VAL cc_start: 0.9388 (p) cc_final: 0.9109 (m) REVERT: a 576 GLU cc_start: 0.8113 (tp30) cc_final: 0.7429 (tp30) REVERT: a 580 MET cc_start: 0.8375 (mtp) cc_final: 0.7994 (mtp) REVERT: a 584 PHE cc_start: 0.8238 (m-10) cc_final: 0.7974 (m-80) REVERT: a 589 ILE cc_start: 0.8326 (mt) cc_final: 0.7702 (pt) REVERT: a 590 LEU cc_start: 0.8837 (OUTLIER) cc_final: 0.8543 (pp) REVERT: a 650 TRP cc_start: 0.8422 (m100) cc_final: 0.8075 (m100) REVERT: a 728 TYR cc_start: 0.7908 (m-80) cc_final: 0.7632 (m-80) REVERT: a 739 TYR cc_start: 0.7998 (m-80) cc_final: 0.7387 (m-80) REVERT: a 805 ARG cc_start: 0.8614 (OUTLIER) cc_final: 0.8216 (ptm160) REVERT: b 16 TRP cc_start: 0.8680 (m100) cc_final: 0.8148 (m100) REVERT: b 30 ASP cc_start: 0.7629 (t0) cc_final: 0.7281 (t0) REVERT: b 40 PHE cc_start: 0.6151 (m-10) cc_final: 0.5711 (m-80) REVERT: b 112 SER cc_start: 0.8685 (t) cc_final: 0.8404 (p) REVERT: b 126 ILE cc_start: 0.8889 (mt) cc_final: 0.8651 (mm) REVERT: b 131 TYR cc_start: 0.8262 (m-80) cc_final: 0.8029 (m-80) REVERT: c 274 ASP cc_start: 0.8712 (m-30) cc_final: 0.8506 (m-30) REVERT: c 363 PHE cc_start: 0.9024 (t80) cc_final: 0.8691 (t80) REVERT: c 374 LYS cc_start: 0.8908 (mttt) cc_final: 0.8443 (mtmt) REVERT: d 53 ASP cc_start: 0.8050 (m-30) cc_final: 0.7456 (t0) REVERT: d 171 GLN cc_start: 0.8974 (tp40) cc_final: 0.8514 (tp40) REVERT: d 208 MET cc_start: 0.9301 (mmm) cc_final: 0.8974 (mmm) REVERT: d 213 GLU cc_start: 0.7835 (mt-10) cc_final: 0.7575 (mt-10) REVERT: e 67 GLN cc_start: 0.6715 (tp40) cc_final: 0.6434 (tp40) REVERT: e 80 TRP cc_start: 0.2544 (t-100) cc_final: 0.1090 (t-100) REVERT: f 57 ASN cc_start: 0.8865 (m-40) cc_final: 0.8415 (p0) REVERT: f 61 LEU cc_start: 0.9309 (mt) cc_final: 0.8966 (tp) REVERT: f 63 GLU cc_start: 0.8540 (tm-30) cc_final: 0.7830 (tm-30) REVERT: f 67 TYR cc_start: 0.7568 (m-80) cc_final: 0.6989 (m-80) REVERT: g 37 SER cc_start: 0.9062 (OUTLIER) cc_final: 0.8820 (p) REVERT: g 54 LYS cc_start: 0.8908 (mttt) cc_final: 0.8502 (tttp) REVERT: g 87 TYR cc_start: 0.8117 (t80) cc_final: 0.7687 (t80) REVERT: g 123 GLN cc_start: 0.8248 (mp10) cc_final: 0.7952 (mp10) REVERT: g 124 GLN cc_start: 0.8299 (tp-100) cc_final: 0.7643 (tm-30) REVERT: h 37 SER cc_start: 0.9004 (m) cc_final: 0.8591 (p) REVERT: h 53 MET cc_start: 0.8374 (mmm) cc_final: 0.8148 (mmm) REVERT: h 123 GLN cc_start: 0.8808 (mm-40) cc_final: 0.8385 (mp10) REVERT: i 79 SER cc_start: 0.8991 (m) cc_final: 0.8657 (t) REVERT: i 91 LEU cc_start: 0.8966 (mt) cc_final: 0.8707 (mt) REVERT: i 115 ASP cc_start: 0.8744 (t70) cc_final: 0.8318 (t0) REVERT: j 39 THR cc_start: 0.8788 (m) cc_final: 0.8496 (p) REVERT: j 54 LYS cc_start: 0.8153 (mttt) cc_final: 0.7931 (mmtt) REVERT: k 12 SER cc_start: 0.8614 (p) cc_final: 0.8348 (p) REVERT: k 47 MET cc_start: 0.8110 (mtm) cc_final: 0.7894 (mtp) REVERT: k 53 MET cc_start: 0.7974 (mmm) cc_final: 0.7709 (tpp) REVERT: k 98 SER cc_start: 0.8945 (t) cc_final: 0.8589 (p) REVERT: l 26 SER cc_start: 0.8807 (m) cc_final: 0.8508 (t) REVERT: l 90 PHE cc_start: 0.8449 (m-10) cc_final: 0.7522 (m-80) REVERT: l 119 ARG cc_start: 0.7830 (mtp85) cc_final: 0.7379 (mtt180) REVERT: l 124 GLN cc_start: 0.8326 (tp-100) cc_final: 0.7446 (tm-30) REVERT: m 17 MET cc_start: 0.8279 (mmp) cc_final: 0.7827 (ttt) REVERT: m 20 SER cc_start: 0.9361 (t) cc_final: 0.9080 (t) REVERT: m 32 TYR cc_start: 0.9003 (t80) cc_final: 0.8781 (t80) REVERT: n 93 LEU cc_start: 0.9625 (tp) cc_final: 0.9326 (tt) REVERT: n 124 GLN cc_start: 0.8581 (tp-100) cc_final: 0.7877 (tp-100) REVERT: n 131 MET cc_start: 0.7312 (ttp) cc_final: 0.7020 (ttp) REVERT: o 7 ASN cc_start: 0.8005 (p0) cc_final: 0.7799 (p0) REVERT: o 54 LYS cc_start: 0.8461 (mttt) cc_final: 0.7708 (mtpp) REVERT: o 115 ASP cc_start: 0.8504 (OUTLIER) cc_final: 0.8233 (t0) REVERT: p 314 MET cc_start: 0.8355 (mmm) cc_final: 0.8010 (mmp) REVERT: p 331 MET cc_start: 0.7580 (ptp) cc_final: 0.7297 (ptp) REVERT: p 332 ASP cc_start: 0.8110 (t0) cc_final: 0.7280 (p0) outliers start: 305 outliers final: 208 residues processed: 2345 average time/residue: 0.6689 time to fit residues: 2671.8860 Evaluate side-chains 2228 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 2008 time to evaluate : 6.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 262 SER Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 SER Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 581 LEU Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 266 TYR Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 349 ASP Chi-restraints excluded: chain B residue 361 ILE Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 483 LEU Chi-restraints excluded: chain B residue 507 ILE Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 136 ILE Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 462 ASP Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 169 MET Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 298 THR Chi-restraints excluded: chain E residue 299 ASP Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain F residue 51 SER Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 22 LEU Chi-restraints excluded: chain G residue 48 LEU Chi-restraints excluded: chain G residue 68 VAL Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain G residue 374 ILE Chi-restraints excluded: chain H residue 54 THR Chi-restraints excluded: chain H residue 78 ASP Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 122 GLN Chi-restraints excluded: chain I residue 176 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 95 LEU Chi-restraints excluded: chain J residue 221 ASN Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain L residue 35 ASN Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 108 ARG Chi-restraints excluded: chain M residue 47 TYR Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 239 LEU Chi-restraints excluded: chain P residue 259 HIS Chi-restraints excluded: chain P residue 270 SER Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain P residue 412 HIS Chi-restraints excluded: chain P residue 459 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 142 ASN Chi-restraints excluded: chain Q residue 156 THR Chi-restraints excluded: chain Q residue 207 GLN Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 113 GLU Chi-restraints excluded: chain S residue 35 THR Chi-restraints excluded: chain S residue 42 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 133 LEU Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain a residue 30 GLU Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 238 GLU Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 318 CYS Chi-restraints excluded: chain a residue 330 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 372 HIS Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 435 ASN Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 534 ASN Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 804 LEU Chi-restraints excluded: chain a residue 805 ARG Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 191 VAL Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 424 LEU Chi-restraints excluded: chain d residue 20 VAL Chi-restraints excluded: chain d residue 95 SER Chi-restraints excluded: chain d residue 125 LEU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 16 PHE Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 47 CYS Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 43 ASP Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain g residue 11 SER Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 21 SER Chi-restraints excluded: chain g residue 37 SER Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 64 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 51 LEU Chi-restraints excluded: chain h residue 57 ILE Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 78 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 55 SER Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 153 SER Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 21 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain k residue 51 LEU Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 67 ILE Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 56 ILE Chi-restraints excluded: chain m residue 59 VAL Chi-restraints excluded: chain m residue 71 VAL Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 147 ILE Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 6 ASN Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain o residue 16 VAL Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain p residue 305 VAL Chi-restraints excluded: chain p residue 325 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 816 optimal weight: 4.9990 chunk 621 optimal weight: 0.8980 chunk 428 optimal weight: 3.9990 chunk 91 optimal weight: 0.8980 chunk 394 optimal weight: 3.9990 chunk 554 optimal weight: 0.8980 chunk 829 optimal weight: 2.9990 chunk 877 optimal weight: 3.9990 chunk 433 optimal weight: 7.9990 chunk 785 optimal weight: 1.9990 chunk 236 optimal weight: 0.0570 overall best weight: 0.9500 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 573 HIS B 65 GLN ** B 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 494 GLN ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN E 200 ASN ** E 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 67 GLN ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 71 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 259 HIS ** P 412 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 HIS R 135 GLN ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 372 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 720 HIS ** a 802 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 51 ASN b 168 GLN c 438 HIS ** d 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 6 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 moved from start: 0.4816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 73286 Z= 0.239 Angle : 0.666 13.442 99023 Z= 0.343 Chirality : 0.043 0.274 11236 Planarity : 0.005 0.099 12672 Dihedral : 5.135 92.633 9938 Min Nonbonded Distance : 2.045 Molprobity Statistics. All-atom Clashscore : 15.72 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.56 % Favored : 97.43 % Rotamer: Outliers : 3.97 % Allowed : 17.99 % Favored : 78.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: 0.26 (0.09), residues: 9090 helix: 0.63 (0.07), residues: 5316 sheet: -1.08 (0.17), residues: 846 loop : -0.01 (0.12), residues: 2928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP A 567 HIS 0.011 0.001 HIS R 198 PHE 0.047 0.002 PHE P 77 TYR 0.051 0.002 TYR I 56 ARG 0.012 0.001 ARG L 58 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2438 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 2129 time to evaluate : 6.653 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9021 (mmp) cc_final: 0.8558 (mmt) REVERT: A 80 LEU cc_start: 0.8924 (tt) cc_final: 0.8321 (mt) REVERT: A 134 GLU cc_start: 0.7429 (pm20) cc_final: 0.7067 (pm20) REVERT: A 159 ASN cc_start: 0.8303 (m110) cc_final: 0.8011 (m-40) REVERT: A 176 VAL cc_start: 0.9417 (t) cc_final: 0.9209 (m) REVERT: A 261 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.7860 (mp10) REVERT: A 268 ASN cc_start: 0.8221 (p0) cc_final: 0.7782 (p0) REVERT: A 350 SER cc_start: 0.8331 (t) cc_final: 0.7652 (m) REVERT: A 377 TYR cc_start: 0.8989 (p90) cc_final: 0.8656 (p90) REVERT: A 419 ASP cc_start: 0.8258 (t0) cc_final: 0.7875 (m-30) REVERT: A 436 ASP cc_start: 0.8281 (t0) cc_final: 0.8059 (t0) REVERT: A 447 SER cc_start: 0.8823 (m) cc_final: 0.8487 (p) REVERT: A 449 ASN cc_start: 0.8362 (t0) cc_final: 0.8110 (t0) REVERT: A 458 MET cc_start: 0.8467 (tpp) cc_final: 0.7761 (mmt) REVERT: A 510 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8572 (mt-10) REVERT: A 540 MET cc_start: 0.7874 (mtp) cc_final: 0.7641 (mtp) REVERT: A 548 TYR cc_start: 0.8069 (t80) cc_final: 0.7195 (t80) REVERT: A 550 MET cc_start: 0.9116 (mmm) cc_final: 0.8612 (tpp) REVERT: A 601 TYR cc_start: 0.8731 (m-80) cc_final: 0.8520 (m-80) REVERT: A 603 GLN cc_start: 0.9000 (tp40) cc_final: 0.8693 (tp-100) REVERT: B 58 GLU cc_start: 0.6998 (tm-30) cc_final: 0.6654 (tm-30) REVERT: B 106 LEU cc_start: 0.8713 (mt) cc_final: 0.8500 (mm) REVERT: B 235 ASP cc_start: 0.8993 (m-30) cc_final: 0.8790 (m-30) REVERT: B 254 CYS cc_start: 0.8242 (m) cc_final: 0.7581 (m) REVERT: B 279 GLU cc_start: 0.7263 (tp30) cc_final: 0.6572 (tp30) REVERT: B 284 MET cc_start: 0.9233 (mmp) cc_final: 0.8910 (mmp) REVERT: B 285 SER cc_start: 0.9416 (m) cc_final: 0.8885 (t) REVERT: B 305 ILE cc_start: 0.9495 (tt) cc_final: 0.9197 (tp) REVERT: B 335 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7981 (mt-10) REVERT: B 362 SER cc_start: 0.9088 (t) cc_final: 0.8888 (p) REVERT: B 372 SER cc_start: 0.9098 (m) cc_final: 0.8558 (p) REVERT: B 436 ASP cc_start: 0.8813 (t0) cc_final: 0.8593 (t70) REVERT: B 438 LYS cc_start: 0.9050 (tppt) cc_final: 0.8816 (tppp) REVERT: B 485 GLU cc_start: 0.9052 (mt-10) cc_final: 0.8751 (mm-30) REVERT: B 494 GLN cc_start: 0.8872 (mt0) cc_final: 0.8434 (pp30) REVERT: B 550 MET cc_start: 0.8252 (mmm) cc_final: 0.7654 (tpt) REVERT: B 553 ARG cc_start: 0.8876 (mtp85) cc_final: 0.8670 (mtm110) REVERT: B 574 MET cc_start: 0.8239 (mtt) cc_final: 0.7732 (mtt) REVERT: B 608 MET cc_start: 0.7850 (tmm) cc_final: 0.7636 (tmm) REVERT: C 71 SER cc_start: 0.9384 (t) cc_final: 0.8979 (p) REVERT: C 84 LYS cc_start: 0.8899 (mmtt) cc_final: 0.8441 (mmmt) REVERT: C 221 LEU cc_start: 0.8660 (mt) cc_final: 0.8310 (tt) REVERT: C 279 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7363 (mt-10) REVERT: C 318 MET cc_start: 0.9216 (mmm) cc_final: 0.8975 (mmt) REVERT: C 360 GLU cc_start: 0.7648 (tt0) cc_final: 0.7269 (tt0) REVERT: C 406 ILE cc_start: 0.9061 (mt) cc_final: 0.8833 (mm) REVERT: C 437 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8640 (tppt) REVERT: C 438 LYS cc_start: 0.8953 (tttt) cc_final: 0.8718 (mmtm) REVERT: C 445 PHE cc_start: 0.8427 (m-80) cc_final: 0.8203 (m-80) REVERT: C 478 LYS cc_start: 0.9345 (mmmm) cc_final: 0.8641 (mmmm) REVERT: C 481 GLU cc_start: 0.8607 (mt-10) cc_final: 0.8267 (mt-10) REVERT: C 494 GLN cc_start: 0.9014 (OUTLIER) cc_final: 0.8527 (pp30) REVERT: C 547 PHE cc_start: 0.9180 (t80) cc_final: 0.8900 (t80) REVERT: C 550 MET cc_start: 0.9044 (tpp) cc_final: 0.8766 (tpp) REVERT: C 553 ARG cc_start: 0.8572 (ptp-110) cc_final: 0.8360 (ptp90) REVERT: C 571 ARG cc_start: 0.9034 (ptm-80) cc_final: 0.8495 (mtm110) REVERT: D 40 LEU cc_start: 0.9004 (tp) cc_final: 0.8741 (tp) REVERT: D 42 GLN cc_start: 0.8828 (mm-40) cc_final: 0.8364 (mm-40) REVERT: D 112 CYS cc_start: 0.9105 (t) cc_final: 0.8546 (m) REVERT: D 153 ILE cc_start: 0.8988 (OUTLIER) cc_final: 0.8690 (pt) REVERT: D 182 SER cc_start: 0.8121 (t) cc_final: 0.7912 (t) REVERT: D 238 MET cc_start: 0.7769 (tpt) cc_final: 0.7342 (tpt) REVERT: D 242 ARG cc_start: 0.8471 (ttm110) cc_final: 0.8138 (ttm110) REVERT: D 300 MET cc_start: 0.9079 (mmm) cc_final: 0.8575 (mmp) REVERT: D 355 THR cc_start: 0.9181 (m) cc_final: 0.8561 (p) REVERT: D 358 ASN cc_start: 0.8567 (t0) cc_final: 0.8156 (t0) REVERT: D 468 TYR cc_start: 0.7443 (m-10) cc_final: 0.7182 (m-10) REVERT: D 475 GLU cc_start: 0.7625 (tp30) cc_final: 0.6879 (tp30) REVERT: D 482 GLN cc_start: 0.8841 (tp40) cc_final: 0.8175 (tp40) REVERT: D 485 ARG cc_start: 0.8547 (ttp80) cc_final: 0.8084 (mtp85) REVERT: E 42 GLN cc_start: 0.8491 (mm-40) cc_final: 0.7917 (mm-40) REVERT: E 87 LEU cc_start: 0.9041 (mt) cc_final: 0.8624 (tp) REVERT: E 127 MET cc_start: 0.8675 (mtp) cc_final: 0.8141 (mtm) REVERT: E 137 LYS cc_start: 0.8642 (mmtt) cc_final: 0.8217 (mmmm) REVERT: E 238 MET cc_start: 0.8958 (tpt) cc_final: 0.8632 (tpp) REVERT: E 336 GLU cc_start: 0.7985 (tp30) cc_final: 0.7476 (tp30) REVERT: E 345 ASN cc_start: 0.8589 (m-40) cc_final: 0.8165 (t0) REVERT: E 355 THR cc_start: 0.9020 (m) cc_final: 0.8489 (p) REVERT: E 374 GLU cc_start: 0.8018 (mp0) cc_final: 0.7667 (mp0) REVERT: F 83 SER cc_start: 0.9175 (t) cc_final: 0.8896 (m) REVERT: F 162 CYS cc_start: 0.8922 (m) cc_final: 0.8665 (m) REVERT: F 242 ARG cc_start: 0.8451 (ttp80) cc_final: 0.8245 (ttp80) REVERT: F 254 MET cc_start: 0.8624 (tpt) cc_final: 0.8230 (tpt) REVERT: F 269 ILE cc_start: 0.9277 (mm) cc_final: 0.9024 (mm) REVERT: F 359 ASP cc_start: 0.8322 (OUTLIER) cc_final: 0.7917 (t70) REVERT: F 420 ASN cc_start: 0.9158 (m-40) cc_final: 0.8723 (m110) REVERT: F 435 MET cc_start: 0.8605 (mmm) cc_final: 0.8064 (mmm) REVERT: F 448 ASP cc_start: 0.8979 (m-30) cc_final: 0.8389 (p0) REVERT: F 494 ARG cc_start: 0.9054 (mmt-90) cc_final: 0.8782 (mpt180) REVERT: G 109 MET cc_start: 0.8035 (tpt) cc_final: 0.7818 (mmm) REVERT: H 16 GLN cc_start: 0.8231 (tm-30) cc_final: 0.7651 (tm-30) REVERT: H 45 ARG cc_start: 0.8194 (mtm110) cc_final: 0.7677 (ptp-170) REVERT: H 58 MET cc_start: 0.6951 (ppp) cc_final: 0.6460 (ppp) REVERT: H 91 GLN cc_start: 0.8522 (tt0) cc_final: 0.7981 (tt0) REVERT: H 136 ARG cc_start: 0.7568 (ttp80) cc_final: 0.7073 (ttp80) REVERT: H 155 PHE cc_start: 0.8220 (t80) cc_final: 0.7660 (t80) REVERT: H 173 GLU cc_start: 0.8309 (tp30) cc_final: 0.7805 (tp30) REVERT: H 195 GLU cc_start: 0.8226 (tp30) cc_final: 0.7969 (tp30) REVERT: I 62 LYS cc_start: 0.9268 (mttt) cc_final: 0.9017 (mmmt) REVERT: I 67 GLN cc_start: 0.8867 (tp-100) cc_final: 0.8628 (tm-30) REVERT: I 72 MET cc_start: 0.8524 (tmm) cc_final: 0.8118 (ppp) REVERT: I 89 ASP cc_start: 0.8674 (m-30) cc_final: 0.8060 (t70) REVERT: I 106 VAL cc_start: 0.8856 (m) cc_final: 0.8635 (m) REVERT: I 112 TYR cc_start: 0.9249 (t80) cc_final: 0.8785 (t80) REVERT: I 154 MET cc_start: 0.8386 (mmm) cc_final: 0.8088 (mmm) REVERT: I 182 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7451 (mt-10) REVERT: I 184 TYR cc_start: 0.8473 (m-80) cc_final: 0.7968 (m-80) REVERT: I 191 LYS cc_start: 0.8088 (pttt) cc_final: 0.7821 (ptpt) REVERT: J 74 ASN cc_start: 0.8396 (p0) cc_final: 0.7969 (p0) REVERT: J 75 LEU cc_start: 0.9313 (mt) cc_final: 0.9080 (mt) REVERT: J 77 ASN cc_start: 0.9061 (m110) cc_final: 0.8802 (t0) REVERT: J 90 LEU cc_start: 0.9500 (mt) cc_final: 0.9131 (mm) REVERT: J 106 VAL cc_start: 0.8880 (m) cc_final: 0.8639 (m) REVERT: J 174 PRO cc_start: 0.9304 (Cg_exo) cc_final: 0.9039 (Cg_endo) REVERT: J 207 MET cc_start: 0.7817 (mmp) cc_final: 0.7579 (mmp) REVERT: K 57 TYR cc_start: 0.8810 (m-80) cc_final: 0.8479 (m-80) REVERT: K 72 MET cc_start: 0.8914 (ttp) cc_final: 0.8344 (tmm) REVERT: K 73 SER cc_start: 0.9339 (t) cc_final: 0.8418 (p) REVERT: K 75 LEU cc_start: 0.9420 (mm) cc_final: 0.9173 (tp) REVERT: K 76 MET cc_start: 0.8482 (mtp) cc_final: 0.7695 (mtp) REVERT: K 90 LEU cc_start: 0.9171 (mt) cc_final: 0.8949 (mt) REVERT: K 185 ASN cc_start: 0.8587 (p0) cc_final: 0.8291 (p0) REVERT: K 194 ASN cc_start: 0.8878 (t0) cc_final: 0.8517 (t0) REVERT: K 200 LEU cc_start: 0.8750 (OUTLIER) cc_final: 0.8517 (tt) REVERT: K 208 MET cc_start: 0.8852 (tpp) cc_final: 0.8328 (mmm) REVERT: L 58 ARG cc_start: 0.8643 (ttp-110) cc_final: 0.8360 (ttp-110) REVERT: L 68 GLN cc_start: 0.8672 (tp40) cc_final: 0.8252 (tp40) REVERT: L 108 ARG cc_start: 0.7378 (OUTLIER) cc_final: 0.6592 (ttp80) REVERT: M 6 GLN cc_start: 0.8619 (pm20) cc_final: 0.8268 (pp30) REVERT: M 12 LEU cc_start: 0.9149 (mt) cc_final: 0.8868 (pp) REVERT: M 78 GLN cc_start: 0.9525 (mm-40) cc_final: 0.9123 (mm-40) REVERT: M 80 LYS cc_start: 0.9499 (mttt) cc_final: 0.9049 (mttm) REVERT: M 81 MET cc_start: 0.8848 (OUTLIER) cc_final: 0.8398 (mtm) REVERT: M 87 TYR cc_start: 0.8398 (m-80) cc_final: 0.8157 (m-80) REVERT: M 90 GLN cc_start: 0.8843 (tm-30) cc_final: 0.8469 (pp30) REVERT: M 91 ASN cc_start: 0.7455 (m-40) cc_final: 0.6430 (m-40) REVERT: M 105 ASP cc_start: 0.8428 (t0) cc_final: 0.8059 (t0) REVERT: N 84 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9194 (mt) REVERT: N 88 PHE cc_start: 0.9190 (t80) cc_final: 0.8511 (t80) REVERT: N 99 LEU cc_start: 0.9515 (OUTLIER) cc_final: 0.9285 (tt) REVERT: N 100 LEU cc_start: 0.9299 (OUTLIER) cc_final: 0.8757 (mt) REVERT: N 105 ASP cc_start: 0.8375 (t0) cc_final: 0.7940 (t0) REVERT: O 66 HIS cc_start: 0.8284 (t70) cc_final: 0.7803 (t70) REVERT: O 86 ASN cc_start: 0.9475 (m-40) cc_final: 0.9207 (m110) REVERT: O 96 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8941 (mm) REVERT: O 100 LEU cc_start: 0.9451 (tp) cc_final: 0.9247 (mt) REVERT: O 113 ASN cc_start: 0.9106 (m-40) cc_final: 0.8810 (m110) REVERT: P 275 GLU cc_start: 0.8164 (mt-10) cc_final: 0.7911 (pt0) REVERT: P 438 MET cc_start: 0.8917 (mtt) cc_final: 0.8425 (ptp) REVERT: Q 93 ARG cc_start: 0.8274 (ttp80) cc_final: 0.7973 (ttp-170) REVERT: Q 113 GLU cc_start: 0.8715 (tp30) cc_final: 0.8163 (tp30) REVERT: Q 117 GLN cc_start: 0.9034 (OUTLIER) cc_final: 0.8261 (mp10) REVERT: Q 129 LYS cc_start: 0.9035 (mttt) cc_final: 0.8530 (mtmt) REVERT: Q 138 ASP cc_start: 0.8739 (m-30) cc_final: 0.8505 (p0) REVERT: Q 145 PRO cc_start: 0.9448 (Cg_exo) cc_final: 0.9173 (Cg_endo) REVERT: Q 151 PHE cc_start: 0.8886 (m-10) cc_final: 0.8624 (m-10) REVERT: Q 188 MET cc_start: 0.7989 (ttm) cc_final: 0.7719 (ttp) REVERT: Q 197 TYR cc_start: 0.7820 (t80) cc_final: 0.7329 (t80) REVERT: Q 200 PHE cc_start: 0.9364 (t80) cc_final: 0.9061 (t80) REVERT: Q 218 PRO cc_start: 0.8897 (Cg_exo) cc_final: 0.8664 (Cg_endo) REVERT: Q 225 LEU cc_start: 0.9643 (mt) cc_final: 0.9196 (tp) REVERT: R 33 MET cc_start: 0.7874 (tmm) cc_final: 0.7640 (tpp) REVERT: R 109 GLU cc_start: 0.8758 (mt-10) cc_final: 0.8452 (mt-10) REVERT: R 132 GLN cc_start: 0.9052 (mp10) cc_final: 0.8841 (mp10) REVERT: R 133 LEU cc_start: 0.9466 (mt) cc_final: 0.9248 (mt) REVERT: R 153 ARG cc_start: 0.9138 (mmm160) cc_final: 0.8728 (tpm170) REVERT: R 155 MET cc_start: 0.8884 (OUTLIER) cc_final: 0.8528 (ptp) REVERT: R 166 TYR cc_start: 0.9008 (m-80) cc_final: 0.8454 (m-80) REVERT: R 178 LEU cc_start: 0.9576 (mt) cc_final: 0.9254 (tp) REVERT: R 184 HIS cc_start: 0.9216 (m90) cc_final: 0.8942 (m90) REVERT: S 28 TYR cc_start: 0.8470 (t80) cc_final: 0.8118 (t80) REVERT: S 42 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8470 (mm) REVERT: S 60 TYR cc_start: 0.8700 (m-80) cc_final: 0.8332 (m-80) REVERT: S 90 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8173 (mm-30) REVERT: S 109 GLU cc_start: 0.8450 (mt-10) cc_final: 0.7923 (mm-30) REVERT: S 130 LEU cc_start: 0.9513 (OUTLIER) cc_final: 0.9300 (tp) REVERT: S 151 PHE cc_start: 0.8027 (OUTLIER) cc_final: 0.7729 (t80) REVERT: S 179 PHE cc_start: 0.9223 (m-80) cc_final: 0.8831 (m-80) REVERT: S 188 MET cc_start: 0.8777 (tpt) cc_final: 0.8377 (tpt) REVERT: S 192 LYS cc_start: 0.9173 (mmtt) cc_final: 0.8786 (mmmt) REVERT: S 195 GLU cc_start: 0.8854 (mm-30) cc_final: 0.8646 (mm-30) REVERT: S 264 ASP cc_start: 0.8855 (t0) cc_final: 0.8405 (t0) REVERT: S 265 ARG cc_start: 0.9162 (mmm160) cc_final: 0.8738 (mmm160) REVERT: a 34 LYS cc_start: 0.8273 (ttmt) cc_final: 0.8032 (ttmt) REVERT: a 59 GLU cc_start: 0.8670 (mt-10) cc_final: 0.8355 (mp0) REVERT: a 65 LEU cc_start: 0.8092 (tt) cc_final: 0.7879 (tp) REVERT: a 101 PHE cc_start: 0.8539 (m-80) cc_final: 0.8184 (m-80) REVERT: a 270 MET cc_start: 0.7865 (mmm) cc_final: 0.7626 (mmm) REVERT: a 299 LYS cc_start: 0.8871 (mttt) cc_final: 0.8368 (tppt) REVERT: a 375 GLN cc_start: 0.8231 (tp40) cc_final: 0.7646 (tp40) REVERT: a 379 ASP cc_start: 0.8354 (m-30) cc_final: 0.7584 (m-30) REVERT: a 439 MET cc_start: 0.7717 (ptp) cc_final: 0.7427 (ppp) REVERT: a 442 MET cc_start: 0.8777 (mmm) cc_final: 0.8498 (mmm) REVERT: a 540 MET cc_start: 0.7994 (ptp) cc_final: 0.7653 (ptm) REVERT: a 553 VAL cc_start: 0.9318 (p) cc_final: 0.9077 (m) REVERT: a 576 GLU cc_start: 0.8300 (tp30) cc_final: 0.7661 (tp30) REVERT: a 580 MET cc_start: 0.8327 (mtp) cc_final: 0.7898 (mtp) REVERT: a 584 PHE cc_start: 0.8297 (m-10) cc_final: 0.8027 (m-80) REVERT: a 616 MET cc_start: 0.8033 (ttt) cc_final: 0.7752 (tpt) REVERT: a 650 TRP cc_start: 0.8484 (m100) cc_final: 0.7944 (m100) REVERT: a 739 TYR cc_start: 0.7948 (m-80) cc_final: 0.7347 (m-80) REVERT: a 805 ARG cc_start: 0.8644 (OUTLIER) cc_final: 0.8400 (ttm170) REVERT: b 30 ASP cc_start: 0.7689 (t0) cc_final: 0.7350 (t0) REVERT: b 40 PHE cc_start: 0.5931 (m-10) cc_final: 0.5518 (m-80) REVERT: b 112 SER cc_start: 0.8477 (t) cc_final: 0.8209 (p) REVERT: b 131 TYR cc_start: 0.8434 (m-80) cc_final: 0.8177 (m-80) REVERT: c 363 PHE cc_start: 0.9031 (t80) cc_final: 0.8725 (t80) REVERT: c 373 LYS cc_start: 0.8949 (mttt) cc_final: 0.8426 (mttm) REVERT: c 439 MET cc_start: 0.9122 (mmt) cc_final: 0.8601 (mmt) REVERT: d 53 ASP cc_start: 0.8030 (m-30) cc_final: 0.7623 (t0) REVERT: d 171 GLN cc_start: 0.9006 (tp40) cc_final: 0.8531 (tp40) REVERT: d 262 GLU cc_start: 0.8622 (mp0) cc_final: 0.8374 (mp0) REVERT: e 40 MET cc_start: 0.6941 (ptt) cc_final: 0.6621 (ppp) REVERT: e 67 GLN cc_start: 0.6790 (tp40) cc_final: 0.6512 (tp40) REVERT: f 28 MET cc_start: 0.8603 (tpp) cc_final: 0.8375 (tpp) REVERT: f 61 LEU cc_start: 0.9324 (mt) cc_final: 0.9123 (tp) REVERT: f 63 GLU cc_start: 0.8521 (tm-30) cc_final: 0.6845 (tm-30) REVERT: f 67 TYR cc_start: 0.7371 (m-80) cc_final: 0.6845 (m-80) REVERT: g 37 SER cc_start: 0.9063 (OUTLIER) cc_final: 0.8862 (p) REVERT: g 54 LYS cc_start: 0.8716 (mttt) cc_final: 0.8405 (tttp) REVERT: g 87 TYR cc_start: 0.8169 (t80) cc_final: 0.7743 (t80) REVERT: g 124 GLN cc_start: 0.8308 (tp-100) cc_final: 0.7400 (tm-30) REVERT: h 37 SER cc_start: 0.8924 (m) cc_final: 0.8516 (p) REVERT: h 48 ARG cc_start: 0.8158 (mmm-85) cc_final: 0.7927 (tpp80) REVERT: h 53 MET cc_start: 0.8435 (mmm) cc_final: 0.8144 (mmm) REVERT: h 123 GLN cc_start: 0.8741 (mm-40) cc_final: 0.8389 (mp10) REVERT: i 79 SER cc_start: 0.8993 (m) cc_final: 0.8492 (t) REVERT: i 91 LEU cc_start: 0.9014 (mt) cc_final: 0.8726 (mt) REVERT: i 115 ASP cc_start: 0.8732 (t70) cc_final: 0.8293 (t0) REVERT: j 54 LYS cc_start: 0.8144 (mttt) cc_final: 0.7918 (mmtt) REVERT: k 12 SER cc_start: 0.8479 (p) cc_final: 0.8246 (p) REVERT: k 53 MET cc_start: 0.7961 (mmm) cc_final: 0.7745 (tmm) REVERT: k 61 MET cc_start: 0.8194 (mmm) cc_final: 0.7979 (mmm) REVERT: k 98 SER cc_start: 0.8969 (t) cc_final: 0.8682 (p) REVERT: k 112 ILE cc_start: 0.9602 (mm) cc_final: 0.9375 (mm) REVERT: l 26 SER cc_start: 0.8773 (m) cc_final: 0.8531 (t) REVERT: l 119 ARG cc_start: 0.7811 (mtp85) cc_final: 0.7363 (mtt180) REVERT: l 124 GLN cc_start: 0.8476 (tp-100) cc_final: 0.7451 (tm-30) REVERT: m 17 MET cc_start: 0.8274 (mmp) cc_final: 0.7823 (ttt) REVERT: m 20 SER cc_start: 0.9370 (t) cc_final: 0.9035 (t) REVERT: m 92 GLN cc_start: 0.8259 (mt0) cc_final: 0.7924 (mt0) REVERT: m 123 GLN cc_start: 0.7256 (mt0) cc_final: 0.7029 (mt0) REVERT: n 93 LEU cc_start: 0.9619 (tp) cc_final: 0.9344 (tt) REVERT: n 124 GLN cc_start: 0.8626 (tp-100) cc_final: 0.7862 (tp40) REVERT: n 131 MET cc_start: 0.7248 (ttp) cc_final: 0.6905 (ttp) REVERT: o 7 ASN cc_start: 0.8014 (p0) cc_final: 0.7805 (p0) REVERT: o 48 ARG cc_start: 0.8638 (mmm-85) cc_final: 0.8430 (mmm-85) REVERT: o 54 LYS cc_start: 0.8462 (mttt) cc_final: 0.7710 (mtpp) REVERT: o 115 ASP cc_start: 0.8490 (OUTLIER) cc_final: 0.8257 (t0) REVERT: p 314 MET cc_start: 0.8362 (mmm) cc_final: 0.7973 (mmt) REVERT: p 329 TRP cc_start: 0.7289 (t60) cc_final: 0.6763 (t-100) REVERT: p 331 MET cc_start: 0.7635 (ptp) cc_final: 0.7308 (ptp) REVERT: p 332 ASP cc_start: 0.7945 (t0) cc_final: 0.7093 (p0) outliers start: 309 outliers final: 219 residues processed: 2290 average time/residue: 0.6665 time to fit residues: 2610.1570 Evaluate side-chains 2206 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1967 time to evaluate : 6.565 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 262 SER Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 SER Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 266 TYR Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 361 ILE Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 483 LEU Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 229 THR Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 304 SER Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 422 THR Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 443 LYS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 462 ASP Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain D residue 71 ILE Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 169 MET Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 145 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 48 LEU Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 122 GLN Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 221 ASN Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 192 VAL Chi-restraints excluded: chain K residue 200 LEU Chi-restraints excluded: chain L residue 35 ASN Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 108 ARG Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 23 SER Chi-restraints excluded: chain M residue 47 TYR Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 77 THR Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain N residue 84 LEU Chi-restraints excluded: chain N residue 99 LEU Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 156 MET Chi-restraints excluded: chain P residue 270 SER Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain P residue 412 HIS Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 117 GLN Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 207 GLN Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 47 GLU Chi-restraints excluded: chain R residue 113 GLU Chi-restraints excluded: chain R residue 128 VAL Chi-restraints excluded: chain R residue 155 MET Chi-restraints excluded: chain S residue 42 LEU Chi-restraints excluded: chain S residue 113 GLU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 133 LEU Chi-restraints excluded: chain S residue 151 PHE Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 30 GLU Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 318 CYS Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 435 ASN Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 463 ILE Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 559 ASN Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 804 LEU Chi-restraints excluded: chain a residue 805 ARG Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 303 LEU Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain d residue 95 SER Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 47 CYS Chi-restraints excluded: chain e residue 51 PHE Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 43 ASP Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 21 SER Chi-restraints excluded: chain g residue 37 SER Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 64 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 98 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 136 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 51 LEU Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 78 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain i residue 55 SER Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 153 SER Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 21 SER Chi-restraints excluded: chain j residue 55 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 101 LEU Chi-restraints excluded: chain j residue 102 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 51 LEU Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 9 GLU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 67 ILE Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 56 ILE Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 147 ILE Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 16 VAL Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain p residue 302 GLU Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 325 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 730 optimal weight: 5.9990 chunk 498 optimal weight: 5.9990 chunk 12 optimal weight: 7.9990 chunk 653 optimal weight: 2.9990 chunk 362 optimal weight: 5.9990 chunk 748 optimal weight: 3.9990 chunk 606 optimal weight: 3.9990 chunk 1 optimal weight: 1.9990 chunk 448 optimal weight: 20.0000 chunk 787 optimal weight: 2.9990 chunk 221 optimal weight: 3.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 468 HIS ** B 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 343 HIS ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 282 ASN ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 343 HIS C 397 ASN D 350 GLN ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN F 465 GLN ** G 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 152 GLN ** I 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 63 GLN ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 67 GLN K 71 GLN ** L 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 88 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 405 GLN P 412 HIS Q 222 GLN R 132 GLN ** S 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 534 ASN ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 354 GLN ** c 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 346 ASN ** f 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 92 GLN i 92 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8029 moved from start: 0.5171 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.071 73286 Z= 0.496 Angle : 0.771 14.571 99023 Z= 0.402 Chirality : 0.047 0.306 11236 Planarity : 0.005 0.097 12672 Dihedral : 5.283 98.768 9938 Min Nonbonded Distance : 2.046 Molprobity Statistics. All-atom Clashscore : 18.72 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.56 % Favored : 96.42 % Rotamer: Outliers : 5.46 % Allowed : 18.38 % Favored : 76.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: -0.08 (0.09), residues: 9090 helix: 0.37 (0.07), residues: 5221 sheet: -1.25 (0.17), residues: 814 loop : -0.19 (0.11), residues: 3055 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.002 TRP A 567 HIS 0.012 0.002 HIS S 127 PHE 0.039 0.003 PHE a 823 TYR 0.043 0.002 TYR f 62 ARG 0.010 0.001 ARG a 192 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2452 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 2027 time to evaluate : 6.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.8939 (mmp) cc_final: 0.8512 (mmt) REVERT: A 134 GLU cc_start: 0.7463 (pm20) cc_final: 0.7129 (pm20) REVERT: A 268 ASN cc_start: 0.8293 (p0) cc_final: 0.7848 (p0) REVERT: A 510 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8419 (mt-10) REVERT: A 516 LYS cc_start: 0.8950 (ptpt) cc_final: 0.8150 (mtmt) REVERT: A 520 LEU cc_start: 0.9023 (mt) cc_final: 0.8761 (mm) REVERT: A 540 MET cc_start: 0.7926 (mtp) cc_final: 0.7312 (mtp) REVERT: A 548 TYR cc_start: 0.8207 (t80) cc_final: 0.7972 (t80) REVERT: A 550 MET cc_start: 0.9131 (mmm) cc_final: 0.8654 (tpp) REVERT: A 601 TYR cc_start: 0.8817 (m-80) cc_final: 0.8340 (m-10) REVERT: A 603 GLN cc_start: 0.8939 (tp40) cc_final: 0.8650 (tp-100) REVERT: B 58 GLU cc_start: 0.7186 (tm-30) cc_final: 0.6760 (tm-30) REVERT: B 254 CYS cc_start: 0.8370 (m) cc_final: 0.7782 (m) REVERT: B 285 SER cc_start: 0.9398 (m) cc_final: 0.8887 (t) REVERT: B 305 ILE cc_start: 0.9514 (tt) cc_final: 0.9278 (tp) REVERT: B 335 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7939 (mt-10) REVERT: B 362 SER cc_start: 0.9333 (t) cc_final: 0.9028 (p) REVERT: B 436 ASP cc_start: 0.8837 (t0) cc_final: 0.8503 (t0) REVERT: B 438 LYS cc_start: 0.9082 (tppt) cc_final: 0.8728 (tppp) REVERT: B 485 GLU cc_start: 0.9087 (mt-10) cc_final: 0.8803 (mm-30) REVERT: B 494 GLN cc_start: 0.8923 (mt0) cc_final: 0.8454 (pp30) REVERT: B 506 LYS cc_start: 0.9207 (mtmm) cc_final: 0.8950 (pttp) REVERT: B 550 MET cc_start: 0.8325 (mmm) cc_final: 0.7785 (tpt) REVERT: B 553 ARG cc_start: 0.8884 (mtp85) cc_final: 0.8666 (mtm110) REVERT: B 574 MET cc_start: 0.8372 (mtt) cc_final: 0.7873 (mtt) REVERT: C 279 GLU cc_start: 0.7634 (mt-10) cc_final: 0.7186 (mt-10) REVERT: C 318 MET cc_start: 0.9099 (mmm) cc_final: 0.8427 (mtp) REVERT: C 347 MET cc_start: 0.6699 (ttt) cc_final: 0.6440 (ttt) REVERT: C 360 GLU cc_start: 0.7824 (tt0) cc_final: 0.7547 (tt0) REVERT: C 407 VAL cc_start: 0.8967 (OUTLIER) cc_final: 0.8541 (m) REVERT: C 437 LYS cc_start: 0.9120 (OUTLIER) cc_final: 0.8649 (tppt) REVERT: C 438 LYS cc_start: 0.9108 (tttt) cc_final: 0.8807 (mmtm) REVERT: C 445 PHE cc_start: 0.8447 (m-80) cc_final: 0.8231 (m-80) REVERT: C 458 MET cc_start: 0.8906 (mmt) cc_final: 0.7860 (mmt) REVERT: C 476 ARG cc_start: 0.9089 (ttp-170) cc_final: 0.8888 (ttp-170) REVERT: C 478 LYS cc_start: 0.9376 (mmmm) cc_final: 0.8810 (mmmm) REVERT: C 481 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8292 (mt-10) REVERT: C 494 GLN cc_start: 0.9122 (OUTLIER) cc_final: 0.8708 (pp30) REVERT: C 550 MET cc_start: 0.9046 (tpp) cc_final: 0.8839 (tpp) REVERT: C 571 ARG cc_start: 0.9167 (ptm-80) cc_final: 0.8562 (mtm110) REVERT: D 40 LEU cc_start: 0.9031 (tp) cc_final: 0.8799 (tp) REVERT: D 42 GLN cc_start: 0.8833 (mm-40) cc_final: 0.8279 (mm-40) REVERT: D 112 CYS cc_start: 0.9178 (t) cc_final: 0.8612 (m) REVERT: D 182 SER cc_start: 0.8244 (t) cc_final: 0.8038 (t) REVERT: D 238 MET cc_start: 0.7979 (tpt) cc_final: 0.7735 (tpp) REVERT: D 242 ARG cc_start: 0.8504 (ttm110) cc_final: 0.8147 (ttm110) REVERT: D 300 MET cc_start: 0.9079 (mmm) cc_final: 0.8585 (mmp) REVERT: D 358 ASN cc_start: 0.8620 (t0) cc_final: 0.8222 (t0) REVERT: D 398 LEU cc_start: 0.9268 (OUTLIER) cc_final: 0.9060 (tp) REVERT: D 475 GLU cc_start: 0.7766 (tp30) cc_final: 0.7203 (tp30) REVERT: D 482 GLN cc_start: 0.8856 (tp40) cc_final: 0.8236 (tp40) REVERT: D 485 ARG cc_start: 0.8663 (ttp80) cc_final: 0.8251 (mtp85) REVERT: E 87 LEU cc_start: 0.9108 (mt) cc_final: 0.8643 (tp) REVERT: E 137 LYS cc_start: 0.8612 (mmtt) cc_final: 0.8237 (mmmm) REVERT: E 148 GLU cc_start: 0.8062 (mt-10) cc_final: 0.7682 (mt-10) REVERT: E 238 MET cc_start: 0.8982 (tpt) cc_final: 0.8528 (tpp) REVERT: E 336 GLU cc_start: 0.8017 (tp30) cc_final: 0.7464 (tp30) REVERT: E 353 ILE cc_start: 0.8965 (mt) cc_final: 0.8527 (mm) REVERT: E 355 THR cc_start: 0.9224 (m) cc_final: 0.8533 (p) REVERT: E 374 GLU cc_start: 0.8163 (mp0) cc_final: 0.7869 (mp0) REVERT: F 83 SER cc_start: 0.9280 (t) cc_final: 0.9067 (m) REVERT: F 148 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7619 (mp0) REVERT: F 201 GLU cc_start: 0.8420 (mp0) cc_final: 0.8217 (mp0) REVERT: F 234 MET cc_start: 0.7969 (mtt) cc_final: 0.7563 (mtt) REVERT: F 242 ARG cc_start: 0.8577 (ttp80) cc_final: 0.8343 (ttp80) REVERT: F 387 GLN cc_start: 0.8691 (mp10) cc_final: 0.8392 (mp10) REVERT: F 420 ASN cc_start: 0.9195 (m-40) cc_final: 0.8885 (m110) REVERT: F 452 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8680 (mm) REVERT: F 491 MET cc_start: 0.8704 (mmt) cc_final: 0.8247 (mmm) REVERT: G 109 MET cc_start: 0.8169 (tpt) cc_final: 0.7886 (mmm) REVERT: H 14 MET cc_start: 0.8390 (ttp) cc_final: 0.8069 (ttp) REVERT: H 16 GLN cc_start: 0.8391 (tm-30) cc_final: 0.7971 (tm-30) REVERT: H 38 ASP cc_start: 0.8236 (m-30) cc_final: 0.7976 (m-30) REVERT: H 58 MET cc_start: 0.7062 (ppp) cc_final: 0.6561 (ppp) REVERT: H 91 GLN cc_start: 0.8511 (tt0) cc_final: 0.8002 (tt0) REVERT: H 136 ARG cc_start: 0.7778 (ttp80) cc_final: 0.7297 (ttp80) REVERT: H 155 PHE cc_start: 0.8366 (t80) cc_final: 0.8134 (t80) REVERT: H 173 GLU cc_start: 0.8482 (tp30) cc_final: 0.7892 (tp30) REVERT: H 195 GLU cc_start: 0.8388 (tp30) cc_final: 0.8113 (tp30) REVERT: I 62 LYS cc_start: 0.9276 (mttt) cc_final: 0.9023 (mmmt) REVERT: I 67 GLN cc_start: 0.8964 (tp-100) cc_final: 0.8694 (tm-30) REVERT: I 72 MET cc_start: 0.8598 (tmm) cc_final: 0.8297 (ppp) REVERT: I 89 ASP cc_start: 0.8661 (m-30) cc_final: 0.8071 (t0) REVERT: I 90 LEU cc_start: 0.9264 (mt) cc_final: 0.8886 (mm) REVERT: I 96 ASN cc_start: 0.9317 (t0) cc_final: 0.8913 (t0) REVERT: I 112 TYR cc_start: 0.9286 (t80) cc_final: 0.8930 (t80) REVERT: I 154 MET cc_start: 0.8623 (mmm) cc_final: 0.8316 (mmm) REVERT: I 182 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7665 (mt-10) REVERT: I 191 LYS cc_start: 0.8108 (pttt) cc_final: 0.7740 (ptpt) REVERT: I 201 ASP cc_start: 0.8211 (p0) cc_final: 0.8009 (p0) REVERT: J 74 ASN cc_start: 0.8599 (p0) cc_final: 0.8235 (p0) REVERT: J 77 ASN cc_start: 0.9096 (m110) cc_final: 0.8826 (t0) REVERT: J 87 ARG cc_start: 0.7615 (tpt170) cc_final: 0.7353 (tpt170) REVERT: J 90 LEU cc_start: 0.9512 (mt) cc_final: 0.9286 (mm) REVERT: J 117 ASP cc_start: 0.8852 (OUTLIER) cc_final: 0.8480 (p0) REVERT: J 154 MET cc_start: 0.8469 (mmm) cc_final: 0.8118 (mmm) REVERT: J 207 MET cc_start: 0.7960 (mmp) cc_final: 0.7706 (mmp) REVERT: K 57 TYR cc_start: 0.8795 (m-80) cc_final: 0.8506 (m-80) REVERT: K 66 GLN cc_start: 0.8798 (pt0) cc_final: 0.8598 (pt0) REVERT: K 72 MET cc_start: 0.9000 (ttp) cc_final: 0.8460 (tmm) REVERT: K 73 SER cc_start: 0.9442 (t) cc_final: 0.8585 (p) REVERT: K 76 MET cc_start: 0.8589 (mtp) cc_final: 0.7988 (mtp) REVERT: K 185 ASN cc_start: 0.8776 (p0) cc_final: 0.8022 (p0) REVERT: K 187 ASP cc_start: 0.8997 (m-30) cc_final: 0.8698 (p0) REVERT: K 194 ASN cc_start: 0.8911 (t0) cc_final: 0.8651 (t0) REVERT: L 68 GLN cc_start: 0.8642 (tp40) cc_final: 0.8177 (tp40) REVERT: L 108 ARG cc_start: 0.7542 (OUTLIER) cc_final: 0.6785 (ttp80) REVERT: M 6 GLN cc_start: 0.8710 (pm20) cc_final: 0.8440 (pp30) REVERT: M 78 GLN cc_start: 0.9546 (mm-40) cc_final: 0.9044 (mm-40) REVERT: M 80 LYS cc_start: 0.9527 (mttt) cc_final: 0.9062 (mttm) REVERT: M 81 MET cc_start: 0.8865 (OUTLIER) cc_final: 0.8410 (mtm) REVERT: M 105 ASP cc_start: 0.8501 (t0) cc_final: 0.8147 (t0) REVERT: N 88 PHE cc_start: 0.9297 (t80) cc_final: 0.8612 (t80) REVERT: N 100 LEU cc_start: 0.9353 (OUTLIER) cc_final: 0.9144 (mt) REVERT: N 105 ASP cc_start: 0.8415 (t0) cc_final: 0.8000 (t0) REVERT: O 86 ASN cc_start: 0.9516 (m-40) cc_final: 0.9239 (m110) REVERT: O 92 ARG cc_start: 0.8815 (ptm160) cc_final: 0.8302 (tmm-80) REVERT: O 96 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.8986 (mm) REVERT: O 113 ASN cc_start: 0.9181 (m-40) cc_final: 0.8948 (m110) REVERT: P 100 MET cc_start: 0.8051 (tpt) cc_final: 0.7815 (mmm) REVERT: P 105 HIS cc_start: 0.7643 (m90) cc_final: 0.7044 (m90) REVERT: P 208 MET cc_start: 0.8005 (tpt) cc_final: 0.7659 (tpp) REVERT: P 245 PHE cc_start: 0.8453 (t80) cc_final: 0.8094 (t80) REVERT: P 275 GLU cc_start: 0.8266 (mt-10) cc_final: 0.8018 (pt0) REVERT: P 318 LEU cc_start: 0.9483 (mt) cc_final: 0.9202 (tt) REVERT: Q 113 GLU cc_start: 0.8706 (tp30) cc_final: 0.8235 (tp30) REVERT: Q 129 LYS cc_start: 0.9158 (mttt) cc_final: 0.8718 (mtpt) REVERT: Q 140 LEU cc_start: 0.9327 (tp) cc_final: 0.8883 (tt) REVERT: Q 145 PRO cc_start: 0.9526 (Cg_exo) cc_final: 0.9276 (Cg_endo) REVERT: Q 153 ARG cc_start: 0.9171 (tpp80) cc_final: 0.8948 (mmm160) REVERT: Q 188 MET cc_start: 0.7991 (ttm) cc_final: 0.7745 (ttp) REVERT: Q 192 LYS cc_start: 0.8873 (mmtt) cc_final: 0.8536 (mmmm) REVERT: Q 200 PHE cc_start: 0.9486 (t80) cc_final: 0.9245 (t80) REVERT: Q 218 PRO cc_start: 0.8858 (Cg_exo) cc_final: 0.8635 (Cg_endo) REVERT: Q 225 LEU cc_start: 0.9645 (mt) cc_final: 0.9026 (tp) REVERT: R 33 MET cc_start: 0.7911 (tmm) cc_final: 0.7644 (tpp) REVERT: R 109 GLU cc_start: 0.8811 (mt-10) cc_final: 0.8557 (mt-10) REVERT: R 133 LEU cc_start: 0.9494 (mt) cc_final: 0.9276 (mt) REVERT: R 153 ARG cc_start: 0.9097 (mmm160) cc_final: 0.8683 (tpm170) REVERT: R 166 TYR cc_start: 0.9019 (m-80) cc_final: 0.8528 (m-10) REVERT: R 178 LEU cc_start: 0.9577 (mt) cc_final: 0.9266 (tp) REVERT: R 184 HIS cc_start: 0.9187 (m90) cc_final: 0.8958 (m90) REVERT: S 60 TYR cc_start: 0.8767 (m-80) cc_final: 0.8317 (m-80) REVERT: S 90 GLU cc_start: 0.8811 (mm-30) cc_final: 0.8361 (mm-30) REVERT: S 130 LEU cc_start: 0.9529 (OUTLIER) cc_final: 0.9301 (tp) REVERT: S 179 PHE cc_start: 0.9264 (m-80) cc_final: 0.8920 (m-80) REVERT: S 188 MET cc_start: 0.8817 (tpt) cc_final: 0.8446 (tpt) REVERT: S 192 LYS cc_start: 0.9199 (mmtt) cc_final: 0.8829 (mmmt) REVERT: S 200 PHE cc_start: 0.8578 (m-80) cc_final: 0.8365 (m-80) REVERT: S 260 LEU cc_start: 0.9261 (mm) cc_final: 0.8873 (pp) REVERT: S 264 ASP cc_start: 0.8885 (t0) cc_final: 0.8202 (t0) REVERT: S 265 ARG cc_start: 0.9194 (mmm160) cc_final: 0.8756 (mmm160) REVERT: a 34 LYS cc_start: 0.8545 (ttmt) cc_final: 0.8141 (ttmt) REVERT: a 59 GLU cc_start: 0.8763 (mt-10) cc_final: 0.8530 (pt0) REVERT: a 299 LYS cc_start: 0.8920 (mttt) cc_final: 0.8382 (tppt) REVERT: a 439 MET cc_start: 0.7751 (ptp) cc_final: 0.7381 (ppp) REVERT: a 540 MET cc_start: 0.8236 (ptp) cc_final: 0.7902 (ptm) REVERT: a 553 VAL cc_start: 0.9339 (p) cc_final: 0.9038 (m) REVERT: a 576 GLU cc_start: 0.8290 (tp30) cc_final: 0.7696 (tp30) REVERT: a 580 MET cc_start: 0.8382 (mtp) cc_final: 0.7966 (mtp) REVERT: a 584 PHE cc_start: 0.8434 (m-10) cc_final: 0.8076 (m-80) REVERT: a 628 MET cc_start: 0.4309 (tpt) cc_final: 0.3429 (tpp) REVERT: a 650 TRP cc_start: 0.8639 (m100) cc_final: 0.7844 (m100) REVERT: a 805 ARG cc_start: 0.8671 (ptm160) cc_final: 0.8290 (ptm160) REVERT: b 40 PHE cc_start: 0.6229 (m-10) cc_final: 0.5576 (m-10) REVERT: b 107 MET cc_start: 0.7788 (tpp) cc_final: 0.7583 (mpp) REVERT: b 112 SER cc_start: 0.8654 (t) cc_final: 0.8243 (p) REVERT: b 131 TYR cc_start: 0.8641 (m-80) cc_final: 0.8403 (m-80) REVERT: c 318 LYS cc_start: 0.8004 (mttt) cc_final: 0.7779 (mttp) REVERT: c 363 PHE cc_start: 0.9119 (t80) cc_final: 0.8751 (t80) REVERT: c 366 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7344 (mt-10) REVERT: c 373 LYS cc_start: 0.8976 (mttt) cc_final: 0.8436 (mttm) REVERT: d 13 ASN cc_start: 0.8459 (m-40) cc_final: 0.8067 (m-40) REVERT: d 53 ASP cc_start: 0.8078 (m-30) cc_final: 0.7873 (t0) REVERT: d 171 GLN cc_start: 0.9053 (tp40) cc_final: 0.8616 (tp40) REVERT: d 208 MET cc_start: 0.9169 (mmm) cc_final: 0.8958 (tpp) REVERT: e 67 GLN cc_start: 0.7026 (tp40) cc_final: 0.6761 (tp40) REVERT: f 28 MET cc_start: 0.8703 (tpp) cc_final: 0.8493 (tpp) REVERT: f 49 LYS cc_start: 0.8991 (OUTLIER) cc_final: 0.8291 (pptt) REVERT: f 61 LEU cc_start: 0.9356 (mt) cc_final: 0.9091 (tp) REVERT: f 63 GLU cc_start: 0.8557 (tm-30) cc_final: 0.6628 (tm-30) REVERT: f 67 TYR cc_start: 0.7448 (m-80) cc_final: 0.6858 (m-80) REVERT: g 54 LYS cc_start: 0.8778 (mttt) cc_final: 0.8287 (tttp) REVERT: g 55 SER cc_start: 0.9115 (m) cc_final: 0.8588 (t) REVERT: g 61 MET cc_start: 0.8827 (OUTLIER) cc_final: 0.8504 (ttm) REVERT: g 67 ILE cc_start: 0.9239 (mt) cc_final: 0.8934 (mm) REVERT: g 87 TYR cc_start: 0.8357 (t80) cc_final: 0.7759 (t80) REVERT: g 124 GLN cc_start: 0.8536 (tp-100) cc_final: 0.7731 (tm-30) REVERT: g 128 PHE cc_start: 0.8662 (t80) cc_final: 0.8409 (t80) REVERT: g 144 TYR cc_start: 0.8597 (m-80) cc_final: 0.8018 (m-80) REVERT: g 155 LYS cc_start: 0.8164 (ttmm) cc_final: 0.7926 (tttp) REVERT: h 6 ASN cc_start: 0.8135 (t0) cc_final: 0.7414 (t0) REVERT: h 37 SER cc_start: 0.9088 (m) cc_final: 0.8642 (p) REVERT: h 48 ARG cc_start: 0.8470 (mmm-85) cc_final: 0.8047 (tpp80) REVERT: h 53 MET cc_start: 0.8490 (mmm) cc_final: 0.8177 (mmm) REVERT: h 123 GLN cc_start: 0.8750 (mm-40) cc_final: 0.8370 (mp10) REVERT: i 79 SER cc_start: 0.9157 (m) cc_final: 0.8944 (t) REVERT: i 115 ASP cc_start: 0.8917 (t70) cc_final: 0.8482 (t0) REVERT: i 155 LYS cc_start: 0.8270 (tppt) cc_final: 0.7907 (tppt) REVERT: j 54 LYS cc_start: 0.8169 (mttt) cc_final: 0.7952 (mmtt) REVERT: j 135 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8686 (mm) REVERT: k 12 SER cc_start: 0.8531 (p) cc_final: 0.8314 (p) REVERT: k 53 MET cc_start: 0.7997 (mmm) cc_final: 0.7764 (tmm) REVERT: k 54 LYS cc_start: 0.8133 (tptt) cc_final: 0.7053 (tptt) REVERT: k 64 ILE cc_start: 0.9239 (OUTLIER) cc_final: 0.9010 (tt) REVERT: k 98 SER cc_start: 0.9048 (t) cc_final: 0.8489 (p) REVERT: l 6 ASN cc_start: 0.7348 (t0) cc_final: 0.7017 (t0) REVERT: l 9 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7952 (tt0) REVERT: l 17 MET cc_start: 0.8298 (tpp) cc_final: 0.7908 (mmm) REVERT: l 26 SER cc_start: 0.8893 (m) cc_final: 0.8657 (t) REVERT: l 44 MET cc_start: 0.8923 (OUTLIER) cc_final: 0.8721 (ppp) REVERT: l 119 ARG cc_start: 0.7879 (mtp85) cc_final: 0.7484 (mtt180) REVERT: l 124 GLN cc_start: 0.8885 (tp-100) cc_final: 0.7725 (tm-30) REVERT: m 17 MET cc_start: 0.8306 (mmp) cc_final: 0.7958 (ttt) REVERT: m 20 SER cc_start: 0.9466 (t) cc_final: 0.9245 (t) REVERT: m 123 GLN cc_start: 0.7282 (mt0) cc_final: 0.7024 (mt0) REVERT: n 54 LYS cc_start: 0.8515 (mttt) cc_final: 0.7966 (mmtt) REVERT: n 93 LEU cc_start: 0.9647 (tp) cc_final: 0.9367 (tt) REVERT: n 124 GLN cc_start: 0.8825 (tp-100) cc_final: 0.7958 (tp40) REVERT: n 131 MET cc_start: 0.7333 (ttp) cc_final: 0.6951 (ttp) REVERT: o 54 LYS cc_start: 0.8581 (mttt) cc_final: 0.7875 (mtpp) REVERT: o 61 MET cc_start: 0.8659 (mmm) cc_final: 0.8454 (mmm) REVERT: o 115 ASP cc_start: 0.8657 (OUTLIER) cc_final: 0.8419 (t0) REVERT: p 314 MET cc_start: 0.8561 (mmm) cc_final: 0.8097 (mmp) REVERT: p 329 TRP cc_start: 0.7556 (t60) cc_final: 0.6979 (t-100) REVERT: p 331 MET cc_start: 0.7924 (ptp) cc_final: 0.7558 (ptp) REVERT: p 332 ASP cc_start: 0.8101 (t0) cc_final: 0.7155 (p0) outliers start: 425 outliers final: 330 residues processed: 2243 average time/residue: 0.6624 time to fit residues: 2530.5751 Evaluate side-chains 2254 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1906 time to evaluate : 6.499 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 42 LEU Chi-restraints excluded: chain A residue 55 ILE Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 227 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 262 SER Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 384 SER Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain B residue 98 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 188 SER Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 332 THR Chi-restraints excluded: chain B residue 351 THR Chi-restraints excluded: chain B residue 361 ILE Chi-restraints excluded: chain B residue 391 ARG Chi-restraints excluded: chain B residue 410 VAL Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 452 ILE Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 483 LEU Chi-restraints excluded: chain B residue 505 ASP Chi-restraints excluded: chain B residue 567 TRP Chi-restraints excluded: chain B residue 580 LYS Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 229 THR Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 304 SER Chi-restraints excluded: chain C residue 331 ILE Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 353 ARG Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 443 LYS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 462 ASP Chi-restraints excluded: chain C residue 488 ASP Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain C residue 584 MET Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 71 ILE Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 361 ILE Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain D residue 419 SER Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 145 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 255 ASP Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 274 THR Chi-restraints excluded: chain E residue 298 THR Chi-restraints excluded: chain E residue 299 ASP Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 371 TYR Chi-restraints excluded: chain F residue 51 SER Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 156 GLN Chi-restraints excluded: chain F residue 257 VAL Chi-restraints excluded: chain F residue 327 MET Chi-restraints excluded: chain F residue 355 THR Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 34 VAL Chi-restraints excluded: chain G residue 48 LEU Chi-restraints excluded: chain G residue 118 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 16 MET Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 119 LEU Chi-restraints excluded: chain I residue 122 GLN Chi-restraints excluded: chain I residue 176 ASP Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 16 MET Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 117 ASP Chi-restraints excluded: chain J residue 195 THR Chi-restraints excluded: chain J residue 221 ASN Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 152 ILE Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 35 ASN Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 108 ARG Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 23 SER Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 99 LEU Chi-restraints excluded: chain N residue 100 LEU Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 270 SER Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain Q residue 14 THR Chi-restraints excluded: chain Q residue 35 THR Chi-restraints excluded: chain Q residue 74 CYS Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 128 VAL Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 168 ILE Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 14 THR Chi-restraints excluded: chain R residue 35 THR Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 150 ASN Chi-restraints excluded: chain R residue 186 LEU Chi-restraints excluded: chain R residue 221 ASP Chi-restraints excluded: chain S residue 35 THR Chi-restraints excluded: chain S residue 113 GLU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 133 LEU Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain S residue 194 ASP Chi-restraints excluded: chain S residue 221 ASP Chi-restraints excluded: chain a residue 7 SER Chi-restraints excluded: chain a residue 24 CYS Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 183 PHE Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 318 CYS Chi-restraints excluded: chain a residue 330 LEU Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 372 HIS Chi-restraints excluded: chain a residue 383 ILE Chi-restraints excluded: chain a residue 397 ILE Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 435 ASN Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 463 ILE Chi-restraints excluded: chain a residue 502 GLN Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 559 ASN Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 647 CYS Chi-restraints excluded: chain a residue 733 ILE Chi-restraints excluded: chain a residue 804 LEU Chi-restraints excluded: chain a residue 826 PHE Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 37 VAL Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 61 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 70 TYR Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 90 ASN Chi-restraints excluded: chain b residue 95 ILE Chi-restraints excluded: chain b residue 109 ILE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 132 HIS Chi-restraints excluded: chain b residue 155 VAL Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 303 LEU Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 306 THR Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 432 ILE Chi-restraints excluded: chain c residue 440 ILE Chi-restraints excluded: chain d residue 19 LEU Chi-restraints excluded: chain d residue 29 SER Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 34 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 70 ILE Chi-restraints excluded: chain d residue 79 VAL Chi-restraints excluded: chain d residue 106 ILE Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 149 GLU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 177 ASN Chi-restraints excluded: chain d residue 180 ILE Chi-restraints excluded: chain d residue 232 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 19 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 43 ASP Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 49 LYS Chi-restraints excluded: chain f residue 57 ASN Chi-restraints excluded: chain g residue 11 SER Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 21 SER Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 61 MET Chi-restraints excluded: chain g residue 64 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 76 ILE Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 51 LEU Chi-restraints excluded: chain h residue 57 ILE Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 78 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 55 SER Chi-restraints excluded: chain i residue 82 ASP Chi-restraints excluded: chain i residue 113 VAL Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 150 LEU Chi-restraints excluded: chain i residue 153 SER Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 21 SER Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 55 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 102 SER Chi-restraints excluded: chain j residue 110 ILE Chi-restraints excluded: chain j residue 134 ILE Chi-restraints excluded: chain j residue 135 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 51 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 9 GLU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 44 MET Chi-restraints excluded: chain l residue 67 ILE Chi-restraints excluded: chain l residue 71 VAL Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 97 LEU Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 134 ILE Chi-restraints excluded: chain l residue 136 ILE Chi-restraints excluded: chain l residue 150 LEU Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 55 SER Chi-restraints excluded: chain m residue 59 VAL Chi-restraints excluded: chain m residue 71 VAL Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 112 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 147 ILE Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 74 VAL Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain n residue 113 VAL Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain o residue 16 VAL Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 51 LEU Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 86 LEU Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 110 ILE Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 136 ILE Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain p residue 305 VAL Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 317 LEU Chi-restraints excluded: chain p residue 325 SER Chi-restraints excluded: chain p residue 328 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 295 optimal weight: 0.6980 chunk 790 optimal weight: 1.9990 chunk 173 optimal weight: 0.9990 chunk 515 optimal weight: 10.0000 chunk 216 optimal weight: 1.9990 chunk 878 optimal weight: 0.1980 chunk 729 optimal weight: 1.9990 chunk 406 optimal weight: 0.9990 chunk 73 optimal weight: 0.7980 chunk 290 optimal weight: 0.8980 chunk 461 optimal weight: 6.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 200 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN F 415 HIS F 465 GLN ** I 24 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 72 GLN P 88 GLN P 412 HIS R 17 GLN ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS ** c 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 438 HIS d 309 GLN d 346 ASN ** f 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 123 GLN o 6 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7942 moved from start: 0.5407 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 73286 Z= 0.227 Angle : 0.692 14.740 99023 Z= 0.353 Chirality : 0.043 0.336 11236 Planarity : 0.005 0.102 12672 Dihedral : 5.138 93.884 9938 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 16.56 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.75 % Favored : 97.24 % Rotamer: Outliers : 4.05 % Allowed : 21.19 % Favored : 74.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: 0.02 (0.09), residues: 9090 helix: 0.46 (0.07), residues: 5243 sheet: -1.22 (0.17), residues: 812 loop : -0.16 (0.11), residues: 3035 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP A 567 HIS 0.011 0.001 HIS P 412 PHE 0.039 0.002 PHE f 33 TYR 0.042 0.002 TYR a 593 ARG 0.011 0.001 ARG a 192 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2407 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 2092 time to evaluate : 6.549 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9075 (mmp) cc_final: 0.8684 (mmt) REVERT: A 69 GLU cc_start: 0.7448 (mp0) cc_final: 0.7057 (mp0) REVERT: A 80 LEU cc_start: 0.8865 (tt) cc_final: 0.8230 (mt) REVERT: A 134 GLU cc_start: 0.7547 (pm20) cc_final: 0.7298 (pm20) REVERT: A 268 ASN cc_start: 0.8182 (p0) cc_final: 0.7744 (p0) REVERT: A 350 SER cc_start: 0.8124 (t) cc_final: 0.7690 (m) REVERT: A 377 TYR cc_start: 0.8949 (p90) cc_final: 0.8704 (p90) REVERT: A 510 GLU cc_start: 0.9184 (mm-30) cc_final: 0.8564 (mt-10) REVERT: A 540 MET cc_start: 0.7906 (mtp) cc_final: 0.7255 (mtp) REVERT: A 577 ILE cc_start: 0.9400 (OUTLIER) cc_final: 0.9200 (pt) REVERT: A 601 TYR cc_start: 0.8766 (m-80) cc_final: 0.8399 (m-10) REVERT: A 603 GLN cc_start: 0.8968 (tp40) cc_final: 0.8731 (tp-100) REVERT: B 58 GLU cc_start: 0.7114 (tm-30) cc_final: 0.6708 (tm-30) REVERT: B 167 MET cc_start: 0.9009 (ptt) cc_final: 0.8714 (ptm) REVERT: B 254 CYS cc_start: 0.8319 (m) cc_final: 0.7771 (m) REVERT: B 284 MET cc_start: 0.9205 (mmp) cc_final: 0.8911 (mmp) REVERT: B 285 SER cc_start: 0.9389 (m) cc_final: 0.8780 (t) REVERT: B 305 ILE cc_start: 0.9512 (tt) cc_final: 0.9245 (tp) REVERT: B 335 GLU cc_start: 0.8155 (mt-10) cc_final: 0.7779 (mt-10) REVERT: B 362 SER cc_start: 0.9183 (t) cc_final: 0.8945 (p) REVERT: B 436 ASP cc_start: 0.8827 (t0) cc_final: 0.8622 (t70) REVERT: B 438 LYS cc_start: 0.9034 (tppt) cc_final: 0.8827 (tppp) REVERT: B 485 GLU cc_start: 0.9047 (mt-10) cc_final: 0.8753 (mm-30) REVERT: B 494 GLN cc_start: 0.8876 (mt0) cc_final: 0.8440 (pp30) REVERT: B 506 LYS cc_start: 0.9339 (mtmm) cc_final: 0.9017 (pttt) REVERT: B 532 CYS cc_start: 0.8721 (t) cc_final: 0.8419 (t) REVERT: B 550 MET cc_start: 0.8292 (mmm) cc_final: 0.7751 (tpt) REVERT: B 553 ARG cc_start: 0.8890 (mtp85) cc_final: 0.8666 (mtm110) REVERT: B 574 MET cc_start: 0.8268 (mtt) cc_final: 0.7973 (mtt) REVERT: C 20 TYR cc_start: 0.8043 (m-80) cc_final: 0.6973 (m-10) REVERT: C 80 LEU cc_start: 0.9027 (tp) cc_final: 0.8592 (mm) REVERT: C 84 LYS cc_start: 0.8904 (mmtt) cc_final: 0.8458 (mmmt) REVERT: C 87 SER cc_start: 0.9353 (m) cc_final: 0.9146 (p) REVERT: C 219 GLU cc_start: 0.8062 (tt0) cc_final: 0.7737 (tm-30) REVERT: C 279 GLU cc_start: 0.7623 (mt-10) cc_final: 0.7227 (mt-10) REVERT: C 360 GLU cc_start: 0.7710 (tt0) cc_final: 0.7338 (tt0) REVERT: C 437 LYS cc_start: 0.9108 (OUTLIER) cc_final: 0.8662 (tppt) REVERT: C 438 LYS cc_start: 0.9068 (tttt) cc_final: 0.8827 (mmtm) REVERT: C 445 PHE cc_start: 0.8440 (m-80) cc_final: 0.8186 (m-80) REVERT: C 478 LYS cc_start: 0.9283 (mmmm) cc_final: 0.8857 (mmmm) REVERT: C 481 GLU cc_start: 0.8666 (mt-10) cc_final: 0.8293 (mt-10) REVERT: C 494 GLN cc_start: 0.9097 (OUTLIER) cc_final: 0.8549 (pp30) REVERT: C 547 PHE cc_start: 0.9169 (t80) cc_final: 0.8939 (t80) REVERT: C 571 ARG cc_start: 0.9160 (ptm-80) cc_final: 0.8523 (mtm110) REVERT: D 40 LEU cc_start: 0.8998 (tp) cc_final: 0.8788 (tp) REVERT: D 42 GLN cc_start: 0.8892 (mm-40) cc_final: 0.8279 (mm-40) REVERT: D 112 CYS cc_start: 0.9040 (t) cc_final: 0.8505 (m) REVERT: D 182 SER cc_start: 0.8183 (t) cc_final: 0.7953 (t) REVERT: D 238 MET cc_start: 0.7776 (tpt) cc_final: 0.7534 (tpp) REVERT: D 242 ARG cc_start: 0.8431 (ttm110) cc_final: 0.8194 (ttm110) REVERT: D 300 MET cc_start: 0.8979 (mmm) cc_final: 0.8459 (mmp) REVERT: D 358 ASN cc_start: 0.8579 (t0) cc_final: 0.8135 (t0) REVERT: D 398 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8618 (pp) REVERT: D 468 TYR cc_start: 0.7294 (m-10) cc_final: 0.7078 (m-10) REVERT: D 475 GLU cc_start: 0.7848 (tp30) cc_final: 0.7194 (tp30) REVERT: D 482 GLN cc_start: 0.8864 (tp40) cc_final: 0.8193 (tp40) REVERT: E 87 LEU cc_start: 0.8983 (mt) cc_final: 0.8716 (tp) REVERT: E 127 MET cc_start: 0.8402 (mtp) cc_final: 0.7741 (mtm) REVERT: E 137 LYS cc_start: 0.8627 (mmtt) cc_final: 0.8214 (mmmm) REVERT: E 148 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7692 (mt-10) REVERT: E 238 MET cc_start: 0.8907 (tpt) cc_final: 0.8594 (tpp) REVERT: E 261 LEU cc_start: 0.8977 (mm) cc_final: 0.8645 (mt) REVERT: E 345 ASN cc_start: 0.8562 (m-40) cc_final: 0.8053 (t0) REVERT: E 355 THR cc_start: 0.9116 (m) cc_final: 0.8519 (p) REVERT: E 356 MET cc_start: 0.8337 (mtp) cc_final: 0.8015 (mtp) REVERT: E 367 ASP cc_start: 0.9062 (t70) cc_final: 0.8757 (t0) REVERT: E 374 GLU cc_start: 0.8054 (mp0) cc_final: 0.7674 (mp0) REVERT: E 491 MET cc_start: 0.8275 (tpp) cc_final: 0.7974 (tpt) REVERT: F 83 SER cc_start: 0.9232 (t) cc_final: 0.8977 (m) REVERT: F 148 GLU cc_start: 0.7943 (mt-10) cc_final: 0.7600 (mp0) REVERT: F 234 MET cc_start: 0.7998 (mtt) cc_final: 0.7498 (mtt) REVERT: F 242 ARG cc_start: 0.8464 (ttp80) cc_final: 0.8207 (ttp80) REVERT: F 254 MET cc_start: 0.8606 (tpt) cc_final: 0.8327 (tpt) REVERT: F 359 ASP cc_start: 0.8260 (OUTLIER) cc_final: 0.7917 (t70) REVERT: F 412 ARG cc_start: 0.7349 (mpt180) cc_final: 0.6149 (mpt180) REVERT: F 452 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8578 (mm) REVERT: G 76 MET cc_start: 0.8151 (mmt) cc_final: 0.7791 (mmt) REVERT: G 109 MET cc_start: 0.8106 (tpt) cc_final: 0.7816 (mmm) REVERT: H 16 GLN cc_start: 0.8435 (tm-30) cc_final: 0.7927 (tm-30) REVERT: H 23 LEU cc_start: 0.8634 (tp) cc_final: 0.8247 (tt) REVERT: H 27 GLN cc_start: 0.7005 (mp10) cc_final: 0.6702 (mp10) REVERT: H 38 ASP cc_start: 0.8244 (m-30) cc_final: 0.8006 (m-30) REVERT: H 91 GLN cc_start: 0.8430 (tt0) cc_final: 0.7982 (tt0) REVERT: H 155 PHE cc_start: 0.8334 (t80) cc_final: 0.8071 (t80) REVERT: H 195 GLU cc_start: 0.8285 (tp30) cc_final: 0.8005 (tp30) REVERT: I 67 GLN cc_start: 0.8984 (tp-100) cc_final: 0.8712 (tm-30) REVERT: I 72 MET cc_start: 0.8593 (tmm) cc_final: 0.8103 (tmm) REVERT: I 89 ASP cc_start: 0.8592 (m-30) cc_final: 0.8134 (t70) REVERT: I 96 ASN cc_start: 0.9296 (t0) cc_final: 0.8875 (t0) REVERT: I 112 TYR cc_start: 0.9170 (t80) cc_final: 0.8888 (t80) REVERT: I 154 MET cc_start: 0.8446 (mmm) cc_final: 0.8164 (mmm) REVERT: I 182 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7543 (mt-10) REVERT: I 184 TYR cc_start: 0.8567 (m-80) cc_final: 0.8140 (m-80) REVERT: I 191 LYS cc_start: 0.7995 (pttt) cc_final: 0.7772 (ptpt) REVERT: J 74 ASN cc_start: 0.8570 (p0) cc_final: 0.8244 (p0) REVERT: J 90 LEU cc_start: 0.9499 (mt) cc_final: 0.9039 (mt) REVERT: J 117 ASP cc_start: 0.8776 (OUTLIER) cc_final: 0.8383 (p0) REVERT: J 154 MET cc_start: 0.8367 (mmm) cc_final: 0.8028 (mmm) REVERT: K 15 MET cc_start: -0.1315 (ppp) cc_final: -0.2051 (ppp) REVERT: K 72 MET cc_start: 0.8942 (ttp) cc_final: 0.8436 (tmm) REVERT: K 73 SER cc_start: 0.9402 (t) cc_final: 0.8546 (p) REVERT: K 76 MET cc_start: 0.8555 (mtp) cc_final: 0.7722 (mtp) REVERT: K 185 ASN cc_start: 0.8601 (p0) cc_final: 0.7939 (p0) REVERT: K 187 ASP cc_start: 0.8854 (m-30) cc_final: 0.8508 (p0) REVERT: K 194 ASN cc_start: 0.8938 (t0) cc_final: 0.8608 (t0) REVERT: K 201 ASP cc_start: 0.8561 (p0) cc_final: 0.8233 (p0) REVERT: L 68 GLN cc_start: 0.8543 (tp40) cc_final: 0.8137 (tp40) REVERT: M 6 GLN cc_start: 0.8647 (pm20) cc_final: 0.8335 (pp30) REVERT: M 81 MET cc_start: 0.8715 (OUTLIER) cc_final: 0.8399 (mtm) REVERT: M 86 ASN cc_start: 0.9152 (m110) cc_final: 0.8846 (p0) REVERT: M 113 ASN cc_start: 0.8506 (m-40) cc_final: 0.8196 (m-40) REVERT: N 80 LYS cc_start: 0.9631 (mmtm) cc_final: 0.9290 (mmtm) REVERT: N 88 PHE cc_start: 0.9358 (t80) cc_final: 0.8892 (t80) REVERT: N 105 ASP cc_start: 0.8322 (t0) cc_final: 0.7978 (t0) REVERT: O 81 MET cc_start: 0.9136 (mtm) cc_final: 0.8861 (pmm) REVERT: O 86 ASN cc_start: 0.9497 (m-40) cc_final: 0.9218 (m110) REVERT: P 100 MET cc_start: 0.7902 (tpt) cc_final: 0.7695 (mmm) REVERT: P 208 MET cc_start: 0.7832 (tpt) cc_final: 0.7504 (tpp) REVERT: P 275 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7909 (pt0) REVERT: P 460 MET cc_start: 0.7809 (mmt) cc_final: 0.6298 (mmm) REVERT: Q 74 CYS cc_start: 0.7984 (m) cc_final: 0.7729 (m) REVERT: Q 86 LEU cc_start: 0.9000 (tp) cc_final: 0.8780 (tp) REVERT: Q 129 LYS cc_start: 0.9048 (mttt) cc_final: 0.8630 (mtpt) REVERT: Q 150 ASN cc_start: 0.8926 (m-40) cc_final: 0.8687 (m110) REVERT: Q 151 PHE cc_start: 0.8951 (m-10) cc_final: 0.8725 (m-80) REVERT: Q 155 MET cc_start: 0.9098 (mtm) cc_final: 0.8480 (mtp) REVERT: Q 188 MET cc_start: 0.7967 (ttm) cc_final: 0.7740 (ttp) REVERT: Q 192 LYS cc_start: 0.8813 (mmtt) cc_final: 0.8470 (mmmm) REVERT: Q 200 PHE cc_start: 0.9420 (t80) cc_final: 0.9161 (t80) REVERT: Q 218 PRO cc_start: 0.8876 (Cg_exo) cc_final: 0.8663 (Cg_endo) REVERT: Q 234 MET cc_start: 0.9105 (ppp) cc_final: 0.8833 (ppp) REVERT: R 109 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8495 (mt-10) REVERT: R 132 GLN cc_start: 0.9053 (mp10) cc_final: 0.8761 (mp10) REVERT: R 133 LEU cc_start: 0.9463 (mt) cc_final: 0.9240 (mt) REVERT: R 153 ARG cc_start: 0.9049 (mmm160) cc_final: 0.8672 (tpm170) REVERT: R 166 TYR cc_start: 0.8961 (m-80) cc_final: 0.8183 (m-80) REVERT: R 170 GLU cc_start: 0.8128 (tt0) cc_final: 0.7687 (pm20) REVERT: R 178 LEU cc_start: 0.9536 (mt) cc_final: 0.9281 (tp) REVERT: R 184 HIS cc_start: 0.9180 (m90) cc_final: 0.8828 (m90) REVERT: S 28 TYR cc_start: 0.8343 (t80) cc_final: 0.7904 (t80) REVERT: S 47 GLU cc_start: 0.8465 (mp0) cc_final: 0.7871 (pm20) REVERT: S 60 TYR cc_start: 0.8596 (m-80) cc_final: 0.8147 (m-80) REVERT: S 90 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8382 (mm-30) REVERT: S 103 MET cc_start: 0.7741 (tpp) cc_final: 0.7110 (tpp) REVERT: S 109 GLU cc_start: 0.8403 (mt-10) cc_final: 0.8061 (mm-30) REVERT: S 130 LEU cc_start: 0.9514 (OUTLIER) cc_final: 0.9304 (tp) REVERT: S 151 PHE cc_start: 0.8003 (OUTLIER) cc_final: 0.7686 (t80) REVERT: S 179 PHE cc_start: 0.9225 (m-80) cc_final: 0.8899 (m-80) REVERT: S 188 MET cc_start: 0.8773 (tpt) cc_final: 0.8337 (tpt) REVERT: S 192 LYS cc_start: 0.9140 (mmtt) cc_final: 0.8452 (mmmt) REVERT: S 264 ASP cc_start: 0.8836 (t0) cc_final: 0.8133 (t0) REVERT: S 265 ARG cc_start: 0.9149 (mmm160) cc_final: 0.8692 (mmm160) REVERT: a 34 LYS cc_start: 0.8187 (ttmt) cc_final: 0.7914 (ttmt) REVERT: a 269 GLN cc_start: 0.8783 (pp30) cc_final: 0.8517 (pp30) REVERT: a 270 MET cc_start: 0.8084 (mmm) cc_final: 0.7877 (mmm) REVERT: a 299 LYS cc_start: 0.8939 (mttt) cc_final: 0.8299 (tppt) REVERT: a 439 MET cc_start: 0.7726 (ptp) cc_final: 0.7344 (ppp) REVERT: a 444 PHE cc_start: 0.8036 (t80) cc_final: 0.7681 (t80) REVERT: a 474 ILE cc_start: 0.7979 (mp) cc_final: 0.7769 (tp) REVERT: a 584 PHE cc_start: 0.8306 (m-10) cc_final: 0.7860 (m-80) REVERT: a 586 TYR cc_start: 0.7409 (t80) cc_final: 0.7138 (t80) REVERT: a 650 TRP cc_start: 0.8497 (m100) cc_final: 0.7902 (m100) REVERT: a 739 TYR cc_start: 0.8240 (m-80) cc_final: 0.7553 (m-80) REVERT: a 805 ARG cc_start: 0.8737 (OUTLIER) cc_final: 0.8301 (ttm-80) REVERT: b 30 ASP cc_start: 0.7790 (t0) cc_final: 0.7513 (t0) REVERT: b 40 PHE cc_start: 0.6021 (m-10) cc_final: 0.5562 (m-10) REVERT: b 112 SER cc_start: 0.8667 (t) cc_final: 0.8293 (p) REVERT: b 131 TYR cc_start: 0.8488 (m-80) cc_final: 0.8257 (m-80) REVERT: c 326 TYR cc_start: 0.6555 (t80) cc_final: 0.4408 (t80) REVERT: c 363 PHE cc_start: 0.9089 (t80) cc_final: 0.8721 (t80) REVERT: c 373 LYS cc_start: 0.8910 (mttt) cc_final: 0.8350 (mttm) REVERT: c 374 LYS cc_start: 0.8781 (mttt) cc_final: 0.8376 (mtmt) REVERT: d 111 LEU cc_start: 0.8942 (mp) cc_final: 0.8680 (tp) REVERT: d 171 GLN cc_start: 0.8962 (tp40) cc_final: 0.8520 (tp40) REVERT: e 40 MET cc_start: 0.6729 (ptt) cc_final: 0.5934 (ppp) REVERT: e 67 GLN cc_start: 0.6802 (tp40) cc_final: 0.6518 (tp40) REVERT: f 28 MET cc_start: 0.8678 (tpp) cc_final: 0.8431 (tpp) REVERT: f 61 LEU cc_start: 0.9325 (mt) cc_final: 0.9056 (tp) REVERT: f 63 GLU cc_start: 0.8570 (tm-30) cc_final: 0.6742 (tm-30) REVERT: f 67 TYR cc_start: 0.7393 (m-80) cc_final: 0.6737 (m-80) REVERT: g 54 LYS cc_start: 0.8675 (mttt) cc_final: 0.8429 (tttp) REVERT: g 87 TYR cc_start: 0.8252 (t80) cc_final: 0.7905 (t80) REVERT: g 124 GLN cc_start: 0.8395 (tp-100) cc_final: 0.7819 (tm-30) REVERT: g 128 PHE cc_start: 0.8509 (t80) cc_final: 0.8291 (t80) REVERT: h 6 ASN cc_start: 0.8185 (t0) cc_final: 0.7307 (t0) REVERT: h 37 SER cc_start: 0.8947 (m) cc_final: 0.8559 (p) REVERT: h 48 ARG cc_start: 0.8261 (mmm-85) cc_final: 0.7941 (tpp80) REVERT: h 123 GLN cc_start: 0.8630 (mm-40) cc_final: 0.8243 (mp10) REVERT: i 79 SER cc_start: 0.9091 (m) cc_final: 0.8572 (t) REVERT: i 91 LEU cc_start: 0.9095 (mt) cc_final: 0.8744 (mt) REVERT: i 115 ASP cc_start: 0.8787 (t70) cc_final: 0.8394 (t0) REVERT: i 155 LYS cc_start: 0.8098 (tppt) cc_final: 0.7675 (tppt) REVERT: j 108 PHE cc_start: 0.8846 (m-80) cc_final: 0.8430 (m-80) REVERT: k 12 SER cc_start: 0.8510 (p) cc_final: 0.8282 (p) REVERT: k 53 MET cc_start: 0.7940 (mmm) cc_final: 0.7670 (tmm) REVERT: k 54 LYS cc_start: 0.8019 (tptt) cc_final: 0.7025 (tptt) REVERT: k 64 ILE cc_start: 0.9226 (OUTLIER) cc_final: 0.8957 (tt) REVERT: k 98 SER cc_start: 0.8975 (t) cc_final: 0.8673 (p) REVERT: k 131 MET cc_start: 0.7418 (ttp) cc_final: 0.7172 (ttp) REVERT: l 6 ASN cc_start: 0.7352 (t0) cc_final: 0.7022 (t0) REVERT: l 9 GLU cc_start: 0.8068 (OUTLIER) cc_final: 0.7861 (tt0) REVERT: l 17 MET cc_start: 0.7990 (tpp) cc_final: 0.7742 (mmm) REVERT: l 119 ARG cc_start: 0.7769 (mtp85) cc_final: 0.7436 (mtt90) REVERT: l 124 GLN cc_start: 0.8718 (tp-100) cc_final: 0.7751 (tm-30) REVERT: l 144 TYR cc_start: 0.8089 (m-80) cc_final: 0.7828 (m-80) REVERT: m 12 SER cc_start: 0.9106 (p) cc_final: 0.8875 (p) REVERT: m 17 MET cc_start: 0.8422 (mmp) cc_final: 0.7948 (ttt) REVERT: m 20 SER cc_start: 0.9366 (t) cc_final: 0.9054 (t) REVERT: m 37 SER cc_start: 0.9346 (t) cc_final: 0.8850 (t) REVERT: m 92 GLN cc_start: 0.8329 (mt0) cc_final: 0.7983 (mp10) REVERT: n 93 LEU cc_start: 0.9603 (tp) cc_final: 0.9369 (tt) REVERT: n 124 GLN cc_start: 0.8727 (tp-100) cc_final: 0.7941 (tp40) REVERT: n 131 MET cc_start: 0.7320 (ttp) cc_final: 0.6816 (ttp) REVERT: o 10 TYR cc_start: 0.8849 (p90) cc_final: 0.8418 (p90) REVERT: o 54 LYS cc_start: 0.8515 (mttt) cc_final: 0.7820 (mtpp) REVERT: o 115 ASP cc_start: 0.8535 (OUTLIER) cc_final: 0.8324 (t0) REVERT: p 314 MET cc_start: 0.8409 (mmm) cc_final: 0.8031 (mmt) REVERT: p 329 TRP cc_start: 0.7346 (t60) cc_final: 0.6727 (t-100) REVERT: p 331 MET cc_start: 0.7886 (ptp) cc_final: 0.7475 (ptp) REVERT: p 332 ASP cc_start: 0.8014 (t0) cc_final: 0.7092 (p0) outliers start: 315 outliers final: 235 residues processed: 2250 average time/residue: 0.6702 time to fit residues: 2580.8979 Evaluate side-chains 2208 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 249 poor density : 1959 time to evaluate : 6.516 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 331 ILE Chi-restraints excluded: chain A residue 437 LYS Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 577 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 361 ILE Chi-restraints excluded: chain B residue 391 ARG Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 483 LEU Chi-restraints excluded: chain B residue 567 TRP Chi-restraints excluded: chain B residue 580 LYS Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 229 THR Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 306 MET Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 353 ARG Chi-restraints excluded: chain C residue 356 GLU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 443 LYS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 462 ASP Chi-restraints excluded: chain C residue 488 ASP Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain D residue 71 ILE Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 169 MET Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 371 TYR Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 156 GLN Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 298 THR Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain F residue 371 TYR Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain F residue 473 VAL Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 48 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 134 LEU Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 122 GLN Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 16 MET Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 117 ASP Chi-restraints excluded: chain J residue 221 ASN Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 152 ILE Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 35 ASN Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 91 ILE Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 23 SER Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain N residue 11 LEU Chi-restraints excluded: chain N residue 99 LEU Chi-restraints excluded: chain O residue 66 HIS Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 156 MET Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain P residue 270 SER Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain P residue 412 HIS Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 150 ASN Chi-restraints excluded: chain R residue 197 TYR Chi-restraints excluded: chain S residue 113 GLU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 133 LEU Chi-restraints excluded: chain S residue 151 PHE Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain a residue 24 CYS Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 330 LEU Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 372 HIS Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 435 ASN Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 559 ASN Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 733 ILE Chi-restraints excluded: chain a residue 804 LEU Chi-restraints excluded: chain a residue 805 ARG Chi-restraints excluded: chain a residue 826 PHE Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 70 TYR Chi-restraints excluded: chain b residue 90 ASN Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 303 LEU Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 334 PHE Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 379 VAL Chi-restraints excluded: chain d residue 19 LEU Chi-restraints excluded: chain d residue 34 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 121 SER Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 177 ASN Chi-restraints excluded: chain d residue 180 ILE Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 43 ASP Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 57 ASN Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 21 SER Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 64 ILE Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 51 LEU Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 78 ASN Chi-restraints excluded: chain h residue 102 SER Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 150 LEU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 101 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 75 LEU Chi-restraints excluded: chain k residue 110 ILE Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 9 GLU Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain m residue 26 SER Chi-restraints excluded: chain m residue 55 SER Chi-restraints excluded: chain m residue 59 VAL Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 112 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 16 VAL Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 302 GLU Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 317 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 847 optimal weight: 0.2980 chunk 99 optimal weight: 0.6980 chunk 500 optimal weight: 10.0000 chunk 641 optimal weight: 3.9990 chunk 497 optimal weight: 0.9990 chunk 739 optimal weight: 1.9990 chunk 490 optimal weight: 4.9990 chunk 875 optimal weight: 0.6980 chunk 547 optimal weight: 4.9990 chunk 533 optimal weight: 6.9990 chunk 404 optimal weight: 7.9990 overall best weight: 0.9384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 200 ASN ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 465 GLN H 152 GLN ** I 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 9 GLN ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 113 ASN ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 412 HIS R 132 GLN ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 807 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 128 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS ** c 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 438 HIS ** f 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 123 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7944 moved from start: 0.5602 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 73286 Z= 0.243 Angle : 0.700 15.572 99023 Z= 0.356 Chirality : 0.044 0.380 11236 Planarity : 0.005 0.094 12672 Dihedral : 5.079 96.374 9938 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 16.62 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.97 % Favored : 97.02 % Rotamer: Outliers : 3.93 % Allowed : 22.12 % Favored : 73.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: -0.01 (0.09), residues: 9090 helix: 0.44 (0.07), residues: 5246 sheet: -1.19 (0.17), residues: 832 loop : -0.19 (0.11), residues: 3012 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP G 5 HIS 0.022 0.001 HIS P 412 PHE 0.041 0.002 PHE P 77 TYR 0.042 0.002 TYR a 593 ARG 0.010 0.001 ARG d 257 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2352 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 2046 time to evaluate : 6.856 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9054 (mmp) cc_final: 0.8772 (mmp) REVERT: A 80 LEU cc_start: 0.8907 (tt) cc_final: 0.8241 (mt) REVERT: A 134 GLU cc_start: 0.7536 (pm20) cc_final: 0.7294 (pm20) REVERT: A 173 ARG cc_start: 0.8395 (ptp90) cc_final: 0.8195 (ptp90) REVERT: A 268 ASN cc_start: 0.8108 (p0) cc_final: 0.7671 (p0) REVERT: A 350 SER cc_start: 0.8290 (t) cc_final: 0.7933 (m) REVERT: A 377 TYR cc_start: 0.8979 (p90) cc_final: 0.8671 (p90) REVERT: A 447 SER cc_start: 0.9061 (m) cc_final: 0.8856 (p) REVERT: A 449 ASN cc_start: 0.8370 (t0) cc_final: 0.8003 (t0) REVERT: A 510 GLU cc_start: 0.9183 (mm-30) cc_final: 0.8572 (mt-10) REVERT: A 513 LYS cc_start: 0.9321 (tmtt) cc_final: 0.9019 (tptp) REVERT: A 540 MET cc_start: 0.7958 (mtp) cc_final: 0.7590 (mtp) REVERT: A 550 MET cc_start: 0.8910 (mmm) cc_final: 0.8706 (mtm) REVERT: A 603 GLN cc_start: 0.8963 (tp40) cc_final: 0.8743 (tp-100) REVERT: B 58 GLU cc_start: 0.7205 (tm-30) cc_final: 0.6767 (tm-30) REVERT: B 167 MET cc_start: 0.9026 (ptt) cc_final: 0.8741 (ptm) REVERT: B 254 CYS cc_start: 0.8214 (m) cc_final: 0.7571 (m) REVERT: B 284 MET cc_start: 0.9210 (mmp) cc_final: 0.8912 (mmp) REVERT: B 285 SER cc_start: 0.9358 (m) cc_final: 0.8697 (t) REVERT: B 305 ILE cc_start: 0.9514 (tt) cc_final: 0.9249 (tp) REVERT: B 335 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7904 (mt-10) REVERT: B 360 GLU cc_start: 0.8368 (tp30) cc_final: 0.8095 (tp30) REVERT: B 436 ASP cc_start: 0.8847 (t0) cc_final: 0.8564 (t0) REVERT: B 438 LYS cc_start: 0.9048 (tppt) cc_final: 0.8739 (tppp) REVERT: B 485 GLU cc_start: 0.9073 (mt-10) cc_final: 0.8787 (mm-30) REVERT: B 487 GLU cc_start: 0.8947 (tp30) cc_final: 0.8703 (tp30) REVERT: B 494 GLN cc_start: 0.8888 (mt0) cc_final: 0.8449 (pp30) REVERT: B 506 LYS cc_start: 0.9325 (mtmm) cc_final: 0.8989 (pttt) REVERT: B 532 CYS cc_start: 0.8746 (t) cc_final: 0.8431 (t) REVERT: B 550 MET cc_start: 0.8279 (mmm) cc_final: 0.7777 (tpt) REVERT: B 553 ARG cc_start: 0.8893 (mtp85) cc_final: 0.8679 (mtm110) REVERT: B 574 MET cc_start: 0.8235 (mtt) cc_final: 0.7887 (mtt) REVERT: C 80 LEU cc_start: 0.9037 (tp) cc_final: 0.8647 (mm) REVERT: C 84 LYS cc_start: 0.8902 (mmtt) cc_final: 0.8445 (mmmt) REVERT: C 87 SER cc_start: 0.9387 (m) cc_final: 0.9181 (p) REVERT: C 279 GLU cc_start: 0.7572 (mt-10) cc_final: 0.7195 (mt-10) REVERT: C 291 PHE cc_start: 0.8732 (OUTLIER) cc_final: 0.7987 (t80) REVERT: C 360 GLU cc_start: 0.7676 (tt0) cc_final: 0.7309 (tt0) REVERT: C 437 LYS cc_start: 0.9133 (OUTLIER) cc_final: 0.8722 (tppt) REVERT: C 438 LYS cc_start: 0.9054 (tttt) cc_final: 0.8804 (mmtm) REVERT: C 443 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.8247 (mptt) REVERT: C 445 PHE cc_start: 0.8556 (m-80) cc_final: 0.8292 (m-10) REVERT: C 478 LYS cc_start: 0.9292 (mmmm) cc_final: 0.8577 (mmmm) REVERT: C 481 GLU cc_start: 0.8717 (mt-10) cc_final: 0.8329 (mt-10) REVERT: C 494 GLN cc_start: 0.9113 (OUTLIER) cc_final: 0.8572 (pp30) REVERT: C 571 ARG cc_start: 0.9167 (ptm-80) cc_final: 0.8515 (mtm110) REVERT: D 40 LEU cc_start: 0.9019 (tp) cc_final: 0.8792 (tp) REVERT: D 112 CYS cc_start: 0.9030 (t) cc_final: 0.8499 (m) REVERT: D 182 SER cc_start: 0.8183 (t) cc_final: 0.7971 (t) REVERT: D 238 MET cc_start: 0.7783 (tpt) cc_final: 0.7498 (tpp) REVERT: D 242 ARG cc_start: 0.8425 (ttm110) cc_final: 0.8174 (ttm110) REVERT: D 300 MET cc_start: 0.9033 (mmm) cc_final: 0.8512 (mmp) REVERT: D 358 ASN cc_start: 0.8499 (t0) cc_final: 0.8066 (t0) REVERT: D 398 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8674 (pp) REVERT: D 475 GLU cc_start: 0.7853 (tp30) cc_final: 0.7215 (tp30) REVERT: D 482 GLN cc_start: 0.8881 (tp40) cc_final: 0.8242 (tp40) REVERT: D 485 ARG cc_start: 0.8497 (mtp85) cc_final: 0.7945 (mtp180) REVERT: E 39 TYR cc_start: 0.7853 (p90) cc_final: 0.7629 (p90) REVERT: E 61 ASP cc_start: 0.8622 (t70) cc_final: 0.8133 (t70) REVERT: E 87 LEU cc_start: 0.9015 (mt) cc_final: 0.8450 (tp) REVERT: E 137 LYS cc_start: 0.8629 (mmtt) cc_final: 0.8227 (mmmm) REVERT: E 148 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7620 (mt-10) REVERT: E 180 MET cc_start: 0.8292 (mtp) cc_final: 0.6867 (ttm) REVERT: E 345 ASN cc_start: 0.8569 (m-40) cc_final: 0.8057 (t0) REVERT: E 355 THR cc_start: 0.9075 (m) cc_final: 0.8426 (p) REVERT: E 356 MET cc_start: 0.8312 (mtp) cc_final: 0.8107 (mtp) REVERT: E 367 ASP cc_start: 0.9057 (t70) cc_final: 0.8752 (t0) REVERT: E 374 GLU cc_start: 0.7994 (mp0) cc_final: 0.7654 (mp0) REVERT: E 491 MET cc_start: 0.8268 (tpp) cc_final: 0.7983 (tpt) REVERT: F 83 SER cc_start: 0.9238 (t) cc_final: 0.8958 (m) REVERT: F 148 GLU cc_start: 0.7883 (mt-10) cc_final: 0.7542 (mp0) REVERT: F 234 MET cc_start: 0.7993 (mtt) cc_final: 0.7485 (mtt) REVERT: F 242 ARG cc_start: 0.8477 (ttp80) cc_final: 0.8217 (ttp80) REVERT: F 359 ASP cc_start: 0.8233 (OUTLIER) cc_final: 0.7962 (t70) REVERT: F 412 ARG cc_start: 0.7051 (mpt180) cc_final: 0.6224 (mpt-90) REVERT: F 420 ASN cc_start: 0.9262 (OUTLIER) cc_final: 0.8829 (t0) REVERT: F 452 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8544 (mm) REVERT: F 465 GLN cc_start: 0.7786 (tp-100) cc_final: 0.7383 (tp40) REVERT: F 474 TYR cc_start: 0.7249 (t80) cc_final: 0.6867 (m-80) REVERT: F 490 GLU cc_start: 0.8958 (pm20) cc_final: 0.8049 (pm20) REVERT: F 491 MET cc_start: 0.8647 (mmt) cc_final: 0.8186 (mmm) REVERT: G 109 MET cc_start: 0.8145 (tpt) cc_final: 0.7829 (mmm) REVERT: G 258 MET cc_start: 0.2748 (ptt) cc_final: 0.0970 (ppp) REVERT: H 16 GLN cc_start: 0.8385 (tm-30) cc_final: 0.7670 (tm-30) REVERT: H 38 ASP cc_start: 0.8274 (m-30) cc_final: 0.7996 (m-30) REVERT: H 91 GLN cc_start: 0.8450 (tt0) cc_final: 0.8011 (tt0) REVERT: H 155 PHE cc_start: 0.8376 (t80) cc_final: 0.8163 (t80) REVERT: H 173 GLU cc_start: 0.8535 (tp30) cc_final: 0.7826 (tp30) REVERT: H 195 GLU cc_start: 0.8294 (tp30) cc_final: 0.8016 (tp30) REVERT: H 213 LYS cc_start: 0.8872 (tppt) cc_final: 0.8649 (tppt) REVERT: I 67 GLN cc_start: 0.8995 (tp-100) cc_final: 0.8747 (tm-30) REVERT: I 72 MET cc_start: 0.8618 (tmm) cc_final: 0.8120 (tmm) REVERT: I 89 ASP cc_start: 0.8591 (m-30) cc_final: 0.8170 (t70) REVERT: I 96 ASN cc_start: 0.9312 (t0) cc_final: 0.8951 (t0) REVERT: I 154 MET cc_start: 0.8440 (mmm) cc_final: 0.8175 (mmm) REVERT: I 182 GLU cc_start: 0.8064 (mt-10) cc_final: 0.7531 (mt-10) REVERT: I 184 TYR cc_start: 0.8609 (m-80) cc_final: 0.8170 (m-80) REVERT: I 191 LYS cc_start: 0.7993 (pttt) cc_final: 0.7736 (ptpt) REVERT: J 117 ASP cc_start: 0.8757 (OUTLIER) cc_final: 0.8379 (p0) REVERT: J 154 MET cc_start: 0.8373 (mmm) cc_final: 0.8022 (mmm) REVERT: K 72 MET cc_start: 0.8943 (ttp) cc_final: 0.8428 (tmm) REVERT: K 73 SER cc_start: 0.9402 (t) cc_final: 0.8474 (p) REVERT: K 76 MET cc_start: 0.8580 (mtp) cc_final: 0.7747 (mtp) REVERT: K 185 ASN cc_start: 0.8534 (p0) cc_final: 0.7914 (p0) REVERT: K 187 ASP cc_start: 0.8797 (m-30) cc_final: 0.8430 (p0) REVERT: K 194 ASN cc_start: 0.8961 (t0) cc_final: 0.8617 (t0) REVERT: K 201 ASP cc_start: 0.8537 (p0) cc_final: 0.8246 (p0) REVERT: L 45 ILE cc_start: 0.9414 (tp) cc_final: 0.9166 (tp) REVERT: L 49 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8160 (mm-30) REVERT: L 68 GLN cc_start: 0.8496 (tp40) cc_final: 0.8092 (tp40) REVERT: M 6 GLN cc_start: 0.8648 (pm20) cc_final: 0.8329 (pp30) REVERT: M 81 MET cc_start: 0.8747 (OUTLIER) cc_final: 0.8415 (mtm) REVERT: N 80 LYS cc_start: 0.9605 (mmtm) cc_final: 0.9294 (mmtm) REVERT: N 105 ASP cc_start: 0.8463 (t0) cc_final: 0.7980 (t0) REVERT: O 86 ASN cc_start: 0.9503 (m-40) cc_final: 0.9227 (m110) REVERT: P 100 MET cc_start: 0.7919 (tpt) cc_final: 0.7712 (mmm) REVERT: P 208 MET cc_start: 0.7787 (tpt) cc_final: 0.7493 (tpp) REVERT: P 275 GLU cc_start: 0.8137 (mt-10) cc_final: 0.7567 (pt0) REVERT: P 460 MET cc_start: 0.8030 (mmt) cc_final: 0.6242 (mmm) REVERT: Q 74 CYS cc_start: 0.7982 (OUTLIER) cc_final: 0.7687 (m) REVERT: Q 86 LEU cc_start: 0.8995 (tp) cc_final: 0.8719 (tp) REVERT: Q 117 GLN cc_start: 0.8993 (OUTLIER) cc_final: 0.8674 (pm20) REVERT: Q 126 TYR cc_start: 0.7713 (m-80) cc_final: 0.7454 (m-80) REVERT: Q 129 LYS cc_start: 0.9076 (mttt) cc_final: 0.8587 (mtpt) REVERT: Q 140 LEU cc_start: 0.9244 (tp) cc_final: 0.9012 (tp) REVERT: Q 151 PHE cc_start: 0.8919 (m-10) cc_final: 0.8538 (m-80) REVERT: Q 181 LEU cc_start: 0.9345 (mm) cc_final: 0.8979 (tt) REVERT: Q 183 LEU cc_start: 0.9259 (mm) cc_final: 0.9003 (mm) REVERT: Q 192 LYS cc_start: 0.8808 (mmtt) cc_final: 0.8462 (mmmm) REVERT: Q 200 PHE cc_start: 0.9424 (t80) cc_final: 0.9144 (t80) REVERT: Q 218 PRO cc_start: 0.8863 (Cg_exo) cc_final: 0.8648 (Cg_endo) REVERT: R 33 MET cc_start: 0.7887 (tmm) cc_final: 0.7662 (tpp) REVERT: R 109 GLU cc_start: 0.8853 (mt-10) cc_final: 0.8528 (mt-10) REVERT: R 129 LYS cc_start: 0.9146 (mmtp) cc_final: 0.8603 (mttt) REVERT: R 132 GLN cc_start: 0.8865 (mp-120) cc_final: 0.8568 (mm-40) REVERT: R 133 LEU cc_start: 0.9464 (mt) cc_final: 0.9247 (mt) REVERT: R 150 ASN cc_start: 0.9207 (OUTLIER) cc_final: 0.8645 (p0) REVERT: R 153 ARG cc_start: 0.9107 (mmm160) cc_final: 0.8636 (tpm170) REVERT: R 166 TYR cc_start: 0.8969 (m-80) cc_final: 0.8547 (m-80) REVERT: R 178 LEU cc_start: 0.9605 (mt) cc_final: 0.9295 (tp) REVERT: R 184 HIS cc_start: 0.9169 (m90) cc_final: 0.8480 (m90) REVERT: S 47 GLU cc_start: 0.8390 (mp0) cc_final: 0.7747 (pm20) REVERT: S 60 TYR cc_start: 0.8584 (m-80) cc_final: 0.8243 (m-80) REVERT: S 90 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8398 (mm-30) REVERT: S 103 MET cc_start: 0.7919 (tpp) cc_final: 0.7298 (tpp) REVERT: S 109 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8051 (mm-30) REVERT: S 130 LEU cc_start: 0.9519 (OUTLIER) cc_final: 0.9307 (tp) REVERT: S 153 ARG cc_start: 0.8733 (ttm110) cc_final: 0.8123 (mtm110) REVERT: S 178 LEU cc_start: 0.9359 (mm) cc_final: 0.9156 (mp) REVERT: S 179 PHE cc_start: 0.9228 (m-80) cc_final: 0.8931 (m-80) REVERT: S 188 MET cc_start: 0.8825 (tpt) cc_final: 0.8381 (tpt) REVERT: S 200 PHE cc_start: 0.8055 (m-80) cc_final: 0.7835 (m-80) REVERT: S 264 ASP cc_start: 0.8843 (t0) cc_final: 0.8145 (t0) REVERT: S 265 ARG cc_start: 0.9141 (mmm160) cc_final: 0.8669 (mmm160) REVERT: a 34 LYS cc_start: 0.8240 (ttmt) cc_final: 0.7955 (ttmt) REVERT: a 56 ARG cc_start: 0.8276 (mmt-90) cc_final: 0.8049 (mmt-90) REVERT: a 298 ARG cc_start: 0.7879 (mtm180) cc_final: 0.7583 (mtm180) REVERT: a 299 LYS cc_start: 0.8961 (mttt) cc_final: 0.8315 (tppt) REVERT: a 330 LEU cc_start: 0.9234 (OUTLIER) cc_final: 0.9009 (mt) REVERT: a 337 LEU cc_start: 0.9050 (OUTLIER) cc_final: 0.8736 (mm) REVERT: a 430 ILE cc_start: 0.8887 (mt) cc_final: 0.8683 (mt) REVERT: a 439 MET cc_start: 0.7747 (ptp) cc_final: 0.7359 (ppp) REVERT: a 444 PHE cc_start: 0.8128 (t80) cc_final: 0.7803 (t80) REVERT: a 584 PHE cc_start: 0.8348 (m-10) cc_final: 0.8009 (m-80) REVERT: a 594 LYS cc_start: 0.9264 (mmmt) cc_final: 0.8690 (mmmt) REVERT: a 628 MET cc_start: 0.5166 (tpp) cc_final: 0.4210 (tpp) REVERT: a 650 TRP cc_start: 0.8555 (m100) cc_final: 0.7828 (m100) REVERT: a 739 TYR cc_start: 0.8268 (m-80) cc_final: 0.7600 (m-80) REVERT: a 800 PHE cc_start: 0.9051 (t80) cc_final: 0.8828 (t80) REVERT: b 30 ASP cc_start: 0.7961 (t0) cc_final: 0.7552 (t0) REVERT: b 40 PHE cc_start: 0.6028 (m-10) cc_final: 0.5544 (m-10) REVERT: b 107 MET cc_start: 0.7195 (OUTLIER) cc_final: 0.6748 (mpp) REVERT: b 112 SER cc_start: 0.8644 (t) cc_final: 0.8256 (p) REVERT: b 116 GLU cc_start: 0.8456 (OUTLIER) cc_final: 0.7901 (mp0) REVERT: b 131 TYR cc_start: 0.8538 (m-80) cc_final: 0.8231 (m-80) REVERT: c 326 TYR cc_start: 0.6505 (t80) cc_final: 0.6155 (t80) REVERT: c 363 PHE cc_start: 0.9083 (t80) cc_final: 0.8748 (t80) REVERT: c 373 LYS cc_start: 0.8879 (mttt) cc_final: 0.8300 (mttm) REVERT: c 374 LYS cc_start: 0.8825 (mttt) cc_final: 0.8416 (mtmt) REVERT: d 13 ASN cc_start: 0.8272 (m-40) cc_final: 0.7899 (m-40) REVERT: d 111 LEU cc_start: 0.8914 (mp) cc_final: 0.8688 (tp) REVERT: d 118 HIS cc_start: 0.8507 (m-70) cc_final: 0.8293 (m170) REVERT: d 171 GLN cc_start: 0.8948 (tp40) cc_final: 0.8492 (tp40) REVERT: d 189 TYR cc_start: 0.9460 (OUTLIER) cc_final: 0.9149 (t80) REVERT: d 208 MET cc_start: 0.9245 (mmm) cc_final: 0.8919 (mmm) REVERT: d 257 ARG cc_start: 0.7180 (mtm110) cc_final: 0.6943 (mtm110) REVERT: e 40 MET cc_start: 0.6717 (ptt) cc_final: 0.6034 (ppp) REVERT: e 67 GLN cc_start: 0.6825 (tp40) cc_final: 0.6557 (tp40) REVERT: f 28 MET cc_start: 0.8693 (tpp) cc_final: 0.8429 (tpp) REVERT: f 49 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8451 (pptt) REVERT: f 51 PHE cc_start: 0.6576 (m-80) cc_final: 0.6094 (m-10) REVERT: f 61 LEU cc_start: 0.9329 (mt) cc_final: 0.9050 (tp) REVERT: f 63 GLU cc_start: 0.8610 (tm-30) cc_final: 0.6828 (tm-30) REVERT: f 67 TYR cc_start: 0.7476 (m-80) cc_final: 0.6741 (m-80) REVERT: g 61 MET cc_start: 0.8400 (ttm) cc_final: 0.8189 (tpp) REVERT: g 87 TYR cc_start: 0.8319 (t80) cc_final: 0.7885 (t80) REVERT: g 124 GLN cc_start: 0.8255 (tp-100) cc_final: 0.7817 (tm-30) REVERT: h 6 ASN cc_start: 0.8056 (t0) cc_final: 0.7044 (t0) REVERT: h 37 SER cc_start: 0.8924 (m) cc_final: 0.8525 (p) REVERT: h 48 ARG cc_start: 0.8210 (mmm-85) cc_final: 0.7872 (ttm-80) REVERT: h 55 SER cc_start: 0.9340 (m) cc_final: 0.9124 (t) REVERT: h 75 LEU cc_start: 0.8803 (tp) cc_final: 0.8511 (tp) REVERT: h 123 GLN cc_start: 0.8537 (mm-40) cc_final: 0.8288 (mp10) REVERT: i 79 SER cc_start: 0.9149 (m) cc_final: 0.8593 (t) REVERT: i 91 LEU cc_start: 0.9125 (mt) cc_final: 0.8780 (mt) REVERT: i 115 ASP cc_start: 0.8773 (t70) cc_final: 0.8365 (t0) REVERT: i 155 LYS cc_start: 0.8175 (tppt) cc_final: 0.7918 (tppt) REVERT: j 108 PHE cc_start: 0.8812 (m-80) cc_final: 0.8443 (m-80) REVERT: k 12 SER cc_start: 0.8497 (p) cc_final: 0.8270 (p) REVERT: k 53 MET cc_start: 0.7977 (mmm) cc_final: 0.7760 (tpp) REVERT: k 64 ILE cc_start: 0.9290 (OUTLIER) cc_final: 0.8992 (tt) REVERT: k 98 SER cc_start: 0.9005 (t) cc_final: 0.8715 (p) REVERT: k 115 ASP cc_start: 0.8707 (t0) cc_final: 0.8490 (t0) REVERT: k 131 MET cc_start: 0.7412 (ttp) cc_final: 0.7209 (ttp) REVERT: l 6 ASN cc_start: 0.7401 (t0) cc_final: 0.7072 (t0) REVERT: l 46 VAL cc_start: 0.9323 (m) cc_final: 0.8967 (p) REVERT: l 54 LYS cc_start: 0.8707 (mtpp) cc_final: 0.8231 (tttp) REVERT: l 119 ARG cc_start: 0.7775 (mtp85) cc_final: 0.7380 (mtt-85) REVERT: l 124 GLN cc_start: 0.8730 (tp-100) cc_final: 0.7767 (tm-30) REVERT: l 144 TYR cc_start: 0.8153 (m-80) cc_final: 0.7937 (m-80) REVERT: m 12 SER cc_start: 0.9085 (p) cc_final: 0.8877 (p) REVERT: m 17 MET cc_start: 0.8398 (mmp) cc_final: 0.7954 (ttt) REVERT: m 20 SER cc_start: 0.9321 (t) cc_final: 0.9008 (t) REVERT: m 55 SER cc_start: 0.8946 (p) cc_final: 0.8606 (t) REVERT: m 98 SER cc_start: 0.8319 (m) cc_final: 0.7800 (p) REVERT: m 131 MET cc_start: 0.7513 (ttm) cc_final: 0.7311 (ttp) REVERT: n 93 LEU cc_start: 0.9594 (tp) cc_final: 0.9356 (tt) REVERT: n 124 GLN cc_start: 0.8778 (tp-100) cc_final: 0.8021 (tp40) REVERT: n 131 MET cc_start: 0.7277 (ttp) cc_final: 0.6829 (ttp) REVERT: o 10 TYR cc_start: 0.8852 (p90) cc_final: 0.8416 (p90) REVERT: o 54 LYS cc_start: 0.8527 (mttt) cc_final: 0.7910 (mtpp) REVERT: o 115 ASP cc_start: 0.8564 (OUTLIER) cc_final: 0.8345 (t0) REVERT: p 302 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7289 (mp0) REVERT: p 314 MET cc_start: 0.8469 (mmm) cc_final: 0.8047 (mmt) REVERT: p 329 TRP cc_start: 0.7507 (t60) cc_final: 0.6868 (t-100) REVERT: p 332 ASP cc_start: 0.7891 (t0) cc_final: 0.7030 (p0) outliers start: 306 outliers final: 231 residues processed: 2203 average time/residue: 0.6704 time to fit residues: 2523.4236 Evaluate side-chains 2220 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1966 time to evaluate : 6.541 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 55 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 331 ILE Chi-restraints excluded: chain A residue 437 LYS Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 391 ARG Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 567 TRP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 229 THR Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 294 LEU Chi-restraints excluded: chain C residue 304 SER Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 331 ILE Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 353 ARG Chi-restraints excluded: chain C residue 356 GLU Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 443 LYS Chi-restraints excluded: chain C residue 462 ASP Chi-restraints excluded: chain C residue 488 ASP Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 169 MET Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain D residue 419 SER Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 371 TYR Chi-restraints excluded: chain F residue 51 SER Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 156 GLN Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain F residue 371 TYR Chi-restraints excluded: chain F residue 420 ASN Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain G residue 371 TYR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 16 MET Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 117 ASP Chi-restraints excluded: chain J residue 221 ASN Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 207 MET Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 108 ARG Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 23 SER Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain N residue 99 LEU Chi-restraints excluded: chain O residue 113 ASN Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 156 MET Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain P residue 407 LEU Chi-restraints excluded: chain Q residue 74 CYS Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 81 LEU Chi-restraints excluded: chain Q residue 117 GLN Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 150 ASN Chi-restraints excluded: chain S residue 35 THR Chi-restraints excluded: chain S residue 113 GLU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 133 LEU Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain a residue 24 CYS Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 297 VAL Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 330 LEU Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 463 ILE Chi-restraints excluded: chain a residue 475 PHE Chi-restraints excluded: chain a residue 502 GLN Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 559 ASN Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 733 ILE Chi-restraints excluded: chain a residue 804 LEU Chi-restraints excluded: chain a residue 826 PHE Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 70 TYR Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain b residue 116 GLU Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 303 LEU Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 379 VAL Chi-restraints excluded: chain c residue 432 ILE Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 56 ASN Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 177 ASN Chi-restraints excluded: chain d residue 189 TYR Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 51 PHE Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 49 LYS Chi-restraints excluded: chain f residue 57 ASN Chi-restraints excluded: chain g residue 11 SER Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 51 LEU Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 78 ASN Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain h residue 102 SER Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 55 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 101 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 51 LEU Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 67 ILE Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain m residue 26 SER Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 59 VAL Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 112 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 147 ILE Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 56 ILE Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 98 SER Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 16 VAL Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain o residue 143 LEU Chi-restraints excluded: chain p residue 302 GLU Chi-restraints excluded: chain p residue 305 VAL Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 317 LEU Chi-restraints excluded: chain p residue 325 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 541 optimal weight: 9.9990 chunk 349 optimal weight: 5.9990 chunk 522 optimal weight: 10.0000 chunk 263 optimal weight: 2.9990 chunk 171 optimal weight: 0.9990 chunk 169 optimal weight: 2.9990 chunk 556 optimal weight: 5.9990 chunk 596 optimal weight: 2.9990 chunk 432 optimal weight: 0.7980 chunk 81 optimal weight: 4.9990 chunk 687 optimal weight: 1.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN ** F 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 72 GLN ** P 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 206 GLN P 412 HIS ** Q 21 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS ** c 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 123 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.5777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.077 73286 Z= 0.352 Angle : 0.746 14.867 99023 Z= 0.383 Chirality : 0.046 0.445 11236 Planarity : 0.005 0.145 12672 Dihedral : 5.126 96.388 9938 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 18.51 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.52 % Favored : 96.47 % Rotamer: Outliers : 4.34 % Allowed : 22.10 % Favored : 73.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: -0.06 (0.09), residues: 9090 helix: 0.44 (0.07), residues: 5315 sheet: -1.28 (0.17), residues: 831 loop : -0.29 (0.12), residues: 2944 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP A 567 HIS 0.019 0.001 HIS F 363 PHE 0.047 0.002 PHE R 151 TYR 0.052 0.002 TYR R 232 ARG 0.013 0.001 ARG S 46 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2353 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 2015 time to evaluate : 6.753 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9018 (mmp) cc_final: 0.8600 (mmt) REVERT: A 80 LEU cc_start: 0.8941 (tt) cc_final: 0.8256 (mt) REVERT: A 134 GLU cc_start: 0.7595 (pm20) cc_final: 0.7327 (pm20) REVERT: A 268 ASN cc_start: 0.8127 (p0) cc_final: 0.7734 (p0) REVERT: A 293 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7910 (tp30) REVERT: A 377 TYR cc_start: 0.9015 (p90) cc_final: 0.8155 (p90) REVERT: A 447 SER cc_start: 0.9179 (m) cc_final: 0.8931 (p) REVERT: A 449 ASN cc_start: 0.8412 (t0) cc_final: 0.8042 (t0) REVERT: A 510 GLU cc_start: 0.9197 (mm-30) cc_final: 0.8604 (mt-10) REVERT: A 581 LEU cc_start: 0.9178 (tp) cc_final: 0.8913 (tt) REVERT: A 603 GLN cc_start: 0.8962 (tp40) cc_final: 0.8738 (tp-100) REVERT: B 58 GLU cc_start: 0.7245 (tm-30) cc_final: 0.6846 (tm-30) REVERT: B 80 LEU cc_start: 0.8489 (tp) cc_final: 0.8285 (tt) REVERT: B 151 ASP cc_start: 0.7505 (OUTLIER) cc_final: 0.7298 (m-30) REVERT: B 254 CYS cc_start: 0.8276 (m) cc_final: 0.7721 (m) REVERT: B 285 SER cc_start: 0.9414 (m) cc_final: 0.8770 (t) REVERT: B 305 ILE cc_start: 0.9532 (tt) cc_final: 0.9249 (tp) REVERT: B 335 GLU cc_start: 0.8323 (mt-10) cc_final: 0.7968 (mt-10) REVERT: B 360 GLU cc_start: 0.8397 (tp30) cc_final: 0.8102 (tp30) REVERT: B 436 ASP cc_start: 0.8880 (t0) cc_final: 0.8588 (t0) REVERT: B 438 LYS cc_start: 0.9062 (tppt) cc_final: 0.8733 (tppp) REVERT: B 485 GLU cc_start: 0.9081 (mt-10) cc_final: 0.8801 (mm-30) REVERT: B 487 GLU cc_start: 0.8933 (tp30) cc_final: 0.8640 (tp30) REVERT: B 494 GLN cc_start: 0.8883 (mt0) cc_final: 0.8457 (pp30) REVERT: B 506 LYS cc_start: 0.9330 (mtmm) cc_final: 0.9081 (pttt) REVERT: B 532 CYS cc_start: 0.8733 (t) cc_final: 0.8334 (t) REVERT: B 549 ASP cc_start: 0.9318 (m-30) cc_final: 0.9051 (m-30) REVERT: B 550 MET cc_start: 0.8357 (mmm) cc_final: 0.7700 (tpt) REVERT: B 553 ARG cc_start: 0.8927 (mtp85) cc_final: 0.8707 (mtm110) REVERT: B 574 MET cc_start: 0.8091 (mtt) cc_final: 0.7813 (mtt) REVERT: C 80 LEU cc_start: 0.9021 (tp) cc_final: 0.8599 (mm) REVERT: C 84 LYS cc_start: 0.8941 (mmtt) cc_final: 0.8476 (mmmt) REVERT: C 95 MET cc_start: 0.8509 (mmm) cc_final: 0.7952 (mmm) REVERT: C 279 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7272 (mt-10) REVERT: C 291 PHE cc_start: 0.8771 (OUTLIER) cc_final: 0.7993 (t80) REVERT: C 347 MET cc_start: 0.6685 (OUTLIER) cc_final: 0.6251 (ttt) REVERT: C 360 GLU cc_start: 0.7657 (tt0) cc_final: 0.7254 (tt0) REVERT: C 407 VAL cc_start: 0.8937 (t) cc_final: 0.8484 (m) REVERT: C 437 LYS cc_start: 0.9173 (OUTLIER) cc_final: 0.8799 (tppt) REVERT: C 438 LYS cc_start: 0.9072 (tttt) cc_final: 0.8857 (mmtm) REVERT: C 443 LYS cc_start: 0.8481 (OUTLIER) cc_final: 0.8139 (tptt) REVERT: C 445 PHE cc_start: 0.8593 (m-80) cc_final: 0.8288 (m-80) REVERT: C 478 LYS cc_start: 0.9303 (mmmm) cc_final: 0.8576 (mmmm) REVERT: C 481 GLU cc_start: 0.8720 (mt-10) cc_final: 0.8340 (mt-10) REVERT: C 494 GLN cc_start: 0.9164 (OUTLIER) cc_final: 0.8592 (pp30) REVERT: C 529 ASP cc_start: 0.7388 (OUTLIER) cc_final: 0.6703 (t70) REVERT: C 571 ARG cc_start: 0.9169 (ptm-80) cc_final: 0.8484 (mtm110) REVERT: D 40 LEU cc_start: 0.9035 (tp) cc_final: 0.8818 (tp) REVERT: D 112 CYS cc_start: 0.9066 (t) cc_final: 0.8518 (m) REVERT: D 300 MET cc_start: 0.8979 (mmm) cc_final: 0.8425 (mmp) REVERT: D 358 ASN cc_start: 0.8528 (t0) cc_final: 0.8109 (t0) REVERT: D 398 LEU cc_start: 0.9211 (OUTLIER) cc_final: 0.8725 (pp) REVERT: D 475 GLU cc_start: 0.7885 (tp30) cc_final: 0.7272 (tp30) REVERT: D 485 ARG cc_start: 0.8404 (mtp85) cc_final: 0.7954 (mtp85) REVERT: E 39 TYR cc_start: 0.8063 (p90) cc_final: 0.7666 (p90) REVERT: E 127 MET cc_start: 0.8704 (mtp) cc_final: 0.8428 (mtp) REVERT: E 137 LYS cc_start: 0.8618 (mmtt) cc_final: 0.8221 (mmmm) REVERT: E 180 MET cc_start: 0.8321 (mtp) cc_final: 0.6944 (ttm) REVERT: E 336 GLU cc_start: 0.8006 (tp30) cc_final: 0.7220 (tp30) REVERT: E 345 ASN cc_start: 0.8569 (m-40) cc_final: 0.8094 (t0) REVERT: E 355 THR cc_start: 0.9171 (m) cc_final: 0.8452 (p) REVERT: E 367 ASP cc_start: 0.9116 (t70) cc_final: 0.8817 (t0) REVERT: E 374 GLU cc_start: 0.8109 (mp0) cc_final: 0.7776 (mp0) REVERT: F 70 GLU cc_start: 0.8271 (tt0) cc_final: 0.7907 (tt0) REVERT: F 83 SER cc_start: 0.9282 (t) cc_final: 0.9061 (m) REVERT: F 148 GLU cc_start: 0.7894 (mt-10) cc_final: 0.7540 (mp0) REVERT: F 242 ARG cc_start: 0.8580 (ttp80) cc_final: 0.8326 (ttp80) REVERT: F 359 ASP cc_start: 0.8286 (OUTLIER) cc_final: 0.7939 (t70) REVERT: F 412 ARG cc_start: 0.7127 (mpt180) cc_final: 0.5954 (mpt180) REVERT: F 420 ASN cc_start: 0.9263 (OUTLIER) cc_final: 0.8787 (t0) REVERT: F 452 LEU cc_start: 0.9122 (OUTLIER) cc_final: 0.8677 (mm) REVERT: F 474 TYR cc_start: 0.7314 (t80) cc_final: 0.6724 (m-80) REVERT: F 490 GLU cc_start: 0.8979 (pm20) cc_final: 0.8107 (pm20) REVERT: F 491 MET cc_start: 0.8678 (mmt) cc_final: 0.8207 (mmm) REVERT: G 75 TYR cc_start: 0.8780 (m-80) cc_final: 0.8455 (m-80) REVERT: G 76 MET cc_start: 0.8018 (mmt) cc_final: 0.7690 (mmt) REVERT: G 109 MET cc_start: 0.8193 (tpt) cc_final: 0.7866 (mmm) REVERT: G 136 LEU cc_start: 0.8412 (mm) cc_final: 0.7989 (pp) REVERT: G 258 MET cc_start: 0.2594 (ptt) cc_final: 0.0909 (ppp) REVERT: G 298 LYS cc_start: 0.9398 (mmtp) cc_final: 0.9137 (mttt) REVERT: G 308 LEU cc_start: 0.9260 (mt) cc_final: 0.8914 (tp) REVERT: H 14 MET cc_start: 0.8316 (ttp) cc_final: 0.7917 (ttp) REVERT: H 16 GLN cc_start: 0.8445 (tm-30) cc_final: 0.7570 (tm-30) REVERT: H 38 ASP cc_start: 0.8294 (m-30) cc_final: 0.8016 (m-30) REVERT: H 91 GLN cc_start: 0.8445 (tt0) cc_final: 0.8068 (tt0) REVERT: H 155 PHE cc_start: 0.8381 (t80) cc_final: 0.8150 (t80) REVERT: H 195 GLU cc_start: 0.8342 (tp30) cc_final: 0.8085 (tp30) REVERT: H 213 LYS cc_start: 0.8910 (tppt) cc_final: 0.8637 (tppt) REVERT: I 59 LYS cc_start: 0.9265 (pptt) cc_final: 0.9012 (pptt) REVERT: I 67 GLN cc_start: 0.8989 (tp-100) cc_final: 0.8739 (tm-30) REVERT: I 72 MET cc_start: 0.8656 (tmm) cc_final: 0.8183 (tmm) REVERT: I 89 ASP cc_start: 0.8556 (m-30) cc_final: 0.8316 (t70) REVERT: I 96 ASN cc_start: 0.9325 (t0) cc_final: 0.8993 (t0) REVERT: I 112 TYR cc_start: 0.9105 (t80) cc_final: 0.8712 (t80) REVERT: I 154 MET cc_start: 0.8566 (mmm) cc_final: 0.8255 (mmm) REVERT: I 182 GLU cc_start: 0.8071 (mt-10) cc_final: 0.7578 (mt-10) REVERT: I 203 ILE cc_start: 0.8788 (pt) cc_final: 0.8539 (tt) REVERT: I 207 MET cc_start: 0.8821 (mmm) cc_final: 0.8221 (mmp) REVERT: J 117 ASP cc_start: 0.8746 (OUTLIER) cc_final: 0.8379 (p0) REVERT: J 154 MET cc_start: 0.8468 (mmm) cc_final: 0.8155 (mmm) REVERT: K 72 MET cc_start: 0.8993 (ttp) cc_final: 0.8570 (tmm) REVERT: K 73 SER cc_start: 0.9413 (t) cc_final: 0.8739 (p) REVERT: K 76 MET cc_start: 0.8635 (mtp) cc_final: 0.8003 (mtp) REVERT: K 185 ASN cc_start: 0.8634 (p0) cc_final: 0.8034 (p0) REVERT: K 187 ASP cc_start: 0.8795 (m-30) cc_final: 0.8421 (p0) REVERT: K 194 ASN cc_start: 0.8913 (t0) cc_final: 0.8618 (t0) REVERT: L 49 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8278 (mm-30) REVERT: L 68 GLN cc_start: 0.8455 (tp40) cc_final: 0.8010 (tp40) REVERT: M 6 GLN cc_start: 0.8633 (pm20) cc_final: 0.8426 (pp30) REVERT: M 81 MET cc_start: 0.8760 (OUTLIER) cc_final: 0.8450 (mtm) REVERT: M 86 ASN cc_start: 0.8983 (m110) cc_final: 0.8737 (p0) REVERT: M 105 ASP cc_start: 0.8279 (t0) cc_final: 0.7988 (t0) REVERT: N 80 LYS cc_start: 0.9599 (mmtm) cc_final: 0.9333 (mmtm) REVERT: N 105 ASP cc_start: 0.8501 (t0) cc_final: 0.8079 (t0) REVERT: O 86 ASN cc_start: 0.9510 (m-40) cc_final: 0.9225 (m110) REVERT: O 100 LEU cc_start: 0.9292 (mt) cc_final: 0.9076 (mt) REVERT: P 105 HIS cc_start: 0.7627 (m90) cc_final: 0.7019 (m90) REVERT: P 208 MET cc_start: 0.7821 (tpt) cc_final: 0.7592 (tpp) REVERT: P 245 PHE cc_start: 0.8102 (t80) cc_final: 0.7893 (t80) REVERT: P 389 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.7918 (tp30) REVERT: P 460 MET cc_start: 0.8099 (mmt) cc_final: 0.6487 (mmm) REVERT: Q 74 CYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7701 (m) REVERT: Q 86 LEU cc_start: 0.8983 (tp) cc_final: 0.8672 (tp) REVERT: Q 129 LYS cc_start: 0.9110 (mttt) cc_final: 0.8664 (mtpt) REVERT: Q 181 LEU cc_start: 0.9363 (mm) cc_final: 0.8958 (tt) REVERT: Q 183 LEU cc_start: 0.9272 (mm) cc_final: 0.9006 (mm) REVERT: Q 192 LYS cc_start: 0.8926 (mmtt) cc_final: 0.8721 (mmmm) REVERT: Q 200 PHE cc_start: 0.9449 (t80) cc_final: 0.9229 (t80) REVERT: Q 218 PRO cc_start: 0.8891 (Cg_exo) cc_final: 0.8663 (Cg_endo) REVERT: R 33 MET cc_start: 0.7859 (tmm) cc_final: 0.7601 (tpp) REVERT: R 109 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8443 (mt-10) REVERT: R 129 LYS cc_start: 0.9176 (mmtp) cc_final: 0.8664 (mttt) REVERT: R 133 LEU cc_start: 0.9495 (mt) cc_final: 0.9277 (mt) REVERT: R 150 ASN cc_start: 0.9286 (OUTLIER) cc_final: 0.8736 (p0) REVERT: R 153 ARG cc_start: 0.9110 (mmm160) cc_final: 0.8710 (tpm170) REVERT: R 166 TYR cc_start: 0.8987 (m-80) cc_final: 0.8594 (m-80) REVERT: R 178 LEU cc_start: 0.9615 (mt) cc_final: 0.9300 (tp) REVERT: R 184 HIS cc_start: 0.9114 (m90) cc_final: 0.8791 (m90) REVERT: S 60 TYR cc_start: 0.8633 (m-80) cc_final: 0.8264 (m-80) REVERT: S 90 GLU cc_start: 0.8794 (mm-30) cc_final: 0.8420 (mm-30) REVERT: S 103 MET cc_start: 0.7970 (tpp) cc_final: 0.7236 (tpp) REVERT: S 109 GLU cc_start: 0.8481 (mt-10) cc_final: 0.7710 (mm-30) REVERT: S 130 LEU cc_start: 0.9532 (OUTLIER) cc_final: 0.9310 (tp) REVERT: S 153 ARG cc_start: 0.8737 (ttm110) cc_final: 0.8142 (mtm110) REVERT: S 179 PHE cc_start: 0.9265 (m-80) cc_final: 0.8959 (m-80) REVERT: S 188 MET cc_start: 0.8835 (tpt) cc_final: 0.8390 (tpt) REVERT: S 264 ASP cc_start: 0.8825 (t0) cc_final: 0.8208 (t0) REVERT: S 265 ARG cc_start: 0.9139 (mmm160) cc_final: 0.8656 (mmm160) REVERT: a 34 LYS cc_start: 0.8302 (ttmt) cc_final: 0.7845 (ttmt) REVERT: a 135 THR cc_start: 0.8521 (p) cc_final: 0.8286 (t) REVERT: a 298 ARG cc_start: 0.7944 (mtm180) cc_final: 0.7668 (mtm180) REVERT: a 299 LYS cc_start: 0.8966 (mttt) cc_final: 0.8295 (tppt) REVERT: a 330 LEU cc_start: 0.9271 (OUTLIER) cc_final: 0.9023 (mt) REVERT: a 337 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8743 (mm) REVERT: a 439 MET cc_start: 0.7792 (ptp) cc_final: 0.7370 (ppp) REVERT: a 584 PHE cc_start: 0.8502 (m-10) cc_final: 0.8095 (m-80) REVERT: a 628 MET cc_start: 0.5203 (tpp) cc_final: 0.4163 (tpp) REVERT: a 639 PHE cc_start: 0.8090 (m-10) cc_final: 0.7890 (m-10) REVERT: a 650 TRP cc_start: 0.8526 (m100) cc_final: 0.7980 (m100) REVERT: a 716 ASP cc_start: 0.8715 (m-30) cc_final: 0.8511 (m-30) REVERT: a 739 TYR cc_start: 0.8417 (m-80) cc_final: 0.7757 (m-80) REVERT: b 30 ASP cc_start: 0.8095 (t0) cc_final: 0.7646 (t0) REVERT: b 40 PHE cc_start: 0.6255 (m-10) cc_final: 0.5650 (m-10) REVERT: b 107 MET cc_start: 0.7396 (OUTLIER) cc_final: 0.6863 (mpp) REVERT: b 116 GLU cc_start: 0.8498 (OUTLIER) cc_final: 0.7972 (mp0) REVERT: b 131 TYR cc_start: 0.8575 (m-80) cc_final: 0.8288 (m-80) REVERT: c 326 TYR cc_start: 0.6696 (t80) cc_final: 0.6401 (t80) REVERT: c 363 PHE cc_start: 0.9138 (t80) cc_final: 0.8841 (t80) REVERT: c 373 LYS cc_start: 0.8886 (mttt) cc_final: 0.8487 (mttm) REVERT: c 374 LYS cc_start: 0.8917 (mttt) cc_final: 0.8424 (mtmt) REVERT: d 13 ASN cc_start: 0.8388 (m-40) cc_final: 0.7997 (m-40) REVERT: d 111 LEU cc_start: 0.8946 (mp) cc_final: 0.8690 (tp) REVERT: d 171 GLN cc_start: 0.8978 (tp40) cc_final: 0.8538 (tp40) REVERT: d 176 MET cc_start: 0.8137 (tpp) cc_final: 0.7876 (tpt) REVERT: d 189 TYR cc_start: 0.9477 (OUTLIER) cc_final: 0.9162 (t80) REVERT: d 208 MET cc_start: 0.9231 (mmm) cc_final: 0.8717 (tpp) REVERT: e 40 MET cc_start: 0.6809 (ptt) cc_final: 0.6060 (ppp) REVERT: e 67 GLN cc_start: 0.7036 (tp40) cc_final: 0.6762 (tp40) REVERT: f 28 MET cc_start: 0.8670 (tpp) cc_final: 0.8395 (tpp) REVERT: f 49 LYS cc_start: 0.8991 (OUTLIER) cc_final: 0.8455 (pptt) REVERT: f 51 PHE cc_start: 0.6572 (m-80) cc_final: 0.6275 (m-10) REVERT: f 61 LEU cc_start: 0.9315 (mt) cc_final: 0.9055 (tp) REVERT: f 63 GLU cc_start: 0.8599 (tm-30) cc_final: 0.6798 (tm-30) REVERT: f 67 TYR cc_start: 0.7560 (m-80) cc_final: 0.6690 (m-80) REVERT: g 54 LYS cc_start: 0.8443 (mttp) cc_final: 0.7925 (tttp) REVERT: g 55 SER cc_start: 0.8972 (m) cc_final: 0.8722 (t) REVERT: g 61 MET cc_start: 0.8717 (ttm) cc_final: 0.8341 (tpp) REVERT: g 87 TYR cc_start: 0.8406 (t80) cc_final: 0.7986 (t80) REVERT: g 124 GLN cc_start: 0.8397 (tp-100) cc_final: 0.7745 (tm-30) REVERT: g 144 TYR cc_start: 0.8645 (m-80) cc_final: 0.8126 (m-80) REVERT: g 155 LYS cc_start: 0.7903 (ttmm) cc_final: 0.7551 (tttp) REVERT: h 6 ASN cc_start: 0.8177 (t0) cc_final: 0.7760 (t0) REVERT: h 37 SER cc_start: 0.8961 (m) cc_final: 0.8580 (p) REVERT: h 75 LEU cc_start: 0.8840 (tp) cc_final: 0.8553 (tp) REVERT: i 79 SER cc_start: 0.9175 (m) cc_final: 0.8669 (t) REVERT: i 115 ASP cc_start: 0.8830 (t70) cc_final: 0.8464 (t0) REVERT: i 155 LYS cc_start: 0.8417 (tppt) cc_final: 0.8190 (tppt) REVERT: j 108 PHE cc_start: 0.8880 (m-80) cc_final: 0.8499 (m-80) REVERT: k 12 SER cc_start: 0.8503 (p) cc_final: 0.8277 (p) REVERT: k 64 ILE cc_start: 0.9328 (OUTLIER) cc_final: 0.9047 (tt) REVERT: k 98 SER cc_start: 0.9026 (t) cc_final: 0.8697 (p) REVERT: l 6 ASN cc_start: 0.7184 (t0) cc_final: 0.6857 (t0) REVERT: l 46 VAL cc_start: 0.9251 (m) cc_final: 0.8938 (p) REVERT: l 48 ARG cc_start: 0.8093 (mmm-85) cc_final: 0.7774 (mmm-85) REVERT: l 54 LYS cc_start: 0.8723 (mtpp) cc_final: 0.8252 (tttp) REVERT: l 119 ARG cc_start: 0.7802 (mtp85) cc_final: 0.7446 (mtt90) REVERT: l 124 GLN cc_start: 0.8828 (tp-100) cc_final: 0.7636 (tm-30) REVERT: m 12 SER cc_start: 0.9138 (p) cc_final: 0.8923 (p) REVERT: m 17 MET cc_start: 0.8425 (mmp) cc_final: 0.8025 (ttt) REVERT: m 20 SER cc_start: 0.9360 (t) cc_final: 0.9121 (t) REVERT: m 32 TYR cc_start: 0.8967 (t80) cc_final: 0.8720 (t80) REVERT: m 55 SER cc_start: 0.8996 (OUTLIER) cc_final: 0.8790 (t) REVERT: m 98 SER cc_start: 0.8380 (m) cc_final: 0.7809 (p) REVERT: m 131 MET cc_start: 0.7448 (ttm) cc_final: 0.7215 (ttp) REVERT: n 23 MET cc_start: 0.8631 (tpp) cc_final: 0.8192 (tpp) REVERT: n 54 LYS cc_start: 0.8460 (mttt) cc_final: 0.7890 (mptt) REVERT: n 93 LEU cc_start: 0.9628 (tp) cc_final: 0.9371 (tt) REVERT: n 124 GLN cc_start: 0.8864 (tp-100) cc_final: 0.8060 (tp40) REVERT: n 131 MET cc_start: 0.7334 (ttp) cc_final: 0.6877 (ttp) REVERT: o 115 ASP cc_start: 0.8633 (OUTLIER) cc_final: 0.8368 (t0) REVERT: p 314 MET cc_start: 0.8493 (mmm) cc_final: 0.8002 (mmt) REVERT: p 329 TRP cc_start: 0.7619 (t60) cc_final: 0.6960 (t-100) REVERT: p 332 ASP cc_start: 0.8098 (t0) cc_final: 0.7400 (p0) outliers start: 338 outliers final: 266 residues processed: 2177 average time/residue: 0.6743 time to fit residues: 2507.5510 Evaluate side-chains 2223 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1931 time to evaluate : 6.650 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 55 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 331 ILE Chi-restraints excluded: chain A residue 437 LYS Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain B residue 98 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 211 VAL Chi-restraints excluded: chain B residue 228 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 361 ILE Chi-restraints excluded: chain B residue 391 ARG Chi-restraints excluded: chain B residue 410 VAL Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 452 ILE Chi-restraints excluded: chain B residue 567 TRP Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 190 VAL Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 229 THR Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 269 SER Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 294 LEU Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 331 ILE Chi-restraints excluded: chain C residue 346 MET Chi-restraints excluded: chain C residue 347 MET Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 353 ARG Chi-restraints excluded: chain C residue 356 GLU Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 443 LYS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 488 ASP Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 505 ASP Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain C residue 540 MET Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain D residue 71 ILE Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 169 MET Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain D residue 419 SER Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 299 ASP Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 341 VAL Chi-restraints excluded: chain E residue 371 TYR Chi-restraints excluded: chain F residue 51 SER Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 167 GLU Chi-restraints excluded: chain F residue 170 ILE Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 298 THR Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain F residue 420 ASN Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 117 ASP Chi-restraints excluded: chain K residue 95 LEU Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 207 MET Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 70 ILE Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 23 SER Chi-restraints excluded: chain M residue 47 TYR Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain N residue 53 LYS Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 156 MET Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain P residue 293 LEU Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain P residue 374 LYS Chi-restraints excluded: chain P residue 389 GLU Chi-restraints excluded: chain P residue 390 LEU Chi-restraints excluded: chain P residue 407 LEU Chi-restraints excluded: chain P residue 412 HIS Chi-restraints excluded: chain Q residue 74 CYS Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 128 VAL Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 14 THR Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 150 ASN Chi-restraints excluded: chain R residue 197 TYR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain S residue 221 ASP Chi-restraints excluded: chain a residue 24 CYS Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 297 VAL Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 330 LEU Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 372 HIS Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 435 ASN Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 502 GLN Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 559 ASN Chi-restraints excluded: chain a residue 569 ILE Chi-restraints excluded: chain a residue 647 CYS Chi-restraints excluded: chain a residue 733 ILE Chi-restraints excluded: chain a residue 792 LEU Chi-restraints excluded: chain a residue 804 LEU Chi-restraints excluded: chain a residue 826 PHE Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 13 VAL Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 70 TYR Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 91 LEU Chi-restraints excluded: chain b residue 95 ILE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain b residue 116 GLU Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 303 LEU Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 334 PHE Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 379 VAL Chi-restraints excluded: chain c residue 432 ILE Chi-restraints excluded: chain c residue 440 ILE Chi-restraints excluded: chain d residue 29 SER Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 34 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 56 ASN Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 121 SER Chi-restraints excluded: chain d residue 149 GLU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 177 ASN Chi-restraints excluded: chain d residue 180 ILE Chi-restraints excluded: chain d residue 189 TYR Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 51 PHE Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain f residue 29 LEU Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 43 ASP Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 49 LYS Chi-restraints excluded: chain f residue 57 ASN Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 LEU Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 110 ILE Chi-restraints excluded: chain g residue 143 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 51 LEU Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 97 LEU Chi-restraints excluded: chain h residue 102 SER Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 20 SER Chi-restraints excluded: chain i residue 84 ILE Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 141 LEU Chi-restraints excluded: chain i residue 150 LEU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 51 LEU Chi-restraints excluded: chain j residue 55 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 71 VAL Chi-restraints excluded: chain j residue 101 LEU Chi-restraints excluded: chain j residue 102 SER Chi-restraints excluded: chain j residue 153 SER Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 150 LEU Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain l residue 150 LEU Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 26 SER Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 55 SER Chi-restraints excluded: chain m residue 59 VAL Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 112 ILE Chi-restraints excluded: chain m residue 115 ASP Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 147 ILE Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 56 ILE Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 16 VAL Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 85 THR Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 115 ASP Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 305 VAL Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 317 LEU Chi-restraints excluded: chain p residue 325 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 796 optimal weight: 0.6980 chunk 838 optimal weight: 0.5980 chunk 764 optimal weight: 0.9990 chunk 815 optimal weight: 0.6980 chunk 490 optimal weight: 9.9990 chunk 355 optimal weight: 3.9990 chunk 640 optimal weight: 2.9990 chunk 250 optimal weight: 0.7980 chunk 736 optimal weight: 4.9990 chunk 771 optimal weight: 0.7980 chunk 812 optimal weight: 0.2980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 97 GLN E 415 HIS ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 465 GLN H 46 GLN H 152 GLN ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 412 HIS Q 21 GLN R 132 GLN ** S 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS c 354 GLN ** c 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 92 GLN l 78 ASN n 123 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7931 moved from start: 0.5940 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.076 73286 Z= 0.230 Angle : 0.748 17.870 99023 Z= 0.380 Chirality : 0.045 0.363 11236 Planarity : 0.005 0.096 12672 Dihedral : 5.070 99.984 9938 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 17.63 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.93 % Favored : 97.06 % Rotamer: Outliers : 3.47 % Allowed : 23.91 % Favored : 72.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: -0.16 (0.09), residues: 9090 helix: 0.33 (0.07), residues: 5346 sheet: -1.11 (0.17), residues: 795 loop : -0.34 (0.12), residues: 2949 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRP A 567 HIS 0.026 0.001 HIS P 412 PHE 0.048 0.002 PHE G 291 TYR 0.047 0.002 TYR a 593 ARG 0.010 0.001 ARG a 192 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2329 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2059 time to evaluate : 6.780 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9074 (mmp) cc_final: 0.8817 (mmp) REVERT: A 80 LEU cc_start: 0.8915 (tt) cc_final: 0.8250 (mt) REVERT: A 134 GLU cc_start: 0.7528 (pm20) cc_final: 0.7289 (pm20) REVERT: A 173 ARG cc_start: 0.8476 (ptp90) cc_final: 0.8127 (ptp90) REVERT: A 268 ASN cc_start: 0.8026 (p0) cc_final: 0.7593 (p0) REVERT: A 350 SER cc_start: 0.8267 (t) cc_final: 0.7929 (m) REVERT: A 356 GLU cc_start: 0.8390 (tp30) cc_final: 0.8176 (tp30) REVERT: A 447 SER cc_start: 0.9146 (m) cc_final: 0.8901 (p) REVERT: A 449 ASN cc_start: 0.8415 (t0) cc_final: 0.8040 (t0) REVERT: A 510 GLU cc_start: 0.9188 (mm-30) cc_final: 0.8590 (mt-10) REVERT: A 516 LYS cc_start: 0.8858 (ptpt) cc_final: 0.8352 (mtmt) REVERT: A 540 MET cc_start: 0.7697 (mtp) cc_final: 0.7389 (mtp) REVERT: A 550 MET cc_start: 0.8898 (mmm) cc_final: 0.8683 (mtm) REVERT: A 601 TYR cc_start: 0.8695 (m-80) cc_final: 0.8398 (m-80) REVERT: A 603 GLN cc_start: 0.8981 (tp40) cc_final: 0.7843 (tp-100) REVERT: B 58 GLU cc_start: 0.7275 (tm-30) cc_final: 0.6882 (tm-30) REVERT: B 254 CYS cc_start: 0.8194 (m) cc_final: 0.7624 (m) REVERT: B 284 MET cc_start: 0.9198 (mmp) cc_final: 0.8913 (mmp) REVERT: B 285 SER cc_start: 0.9407 (m) cc_final: 0.8745 (t) REVERT: B 305 ILE cc_start: 0.9512 (tt) cc_final: 0.9259 (tp) REVERT: B 335 GLU cc_start: 0.8293 (mt-10) cc_final: 0.7955 (mt-10) REVERT: B 360 GLU cc_start: 0.8344 (tp30) cc_final: 0.8073 (tp30) REVERT: B 436 ASP cc_start: 0.8861 (t0) cc_final: 0.8469 (t0) REVERT: B 438 LYS cc_start: 0.9050 (tppt) cc_final: 0.8756 (tppp) REVERT: B 487 GLU cc_start: 0.8894 (tp30) cc_final: 0.8611 (tp30) REVERT: B 494 GLN cc_start: 0.8854 (mt0) cc_final: 0.8449 (pp30) REVERT: B 506 LYS cc_start: 0.9331 (mtmm) cc_final: 0.9119 (pttt) REVERT: B 532 CYS cc_start: 0.8770 (t) cc_final: 0.8463 (t) REVERT: B 550 MET cc_start: 0.8519 (mmm) cc_final: 0.8020 (tpp) REVERT: C 80 LEU cc_start: 0.8986 (tp) cc_final: 0.8557 (mm) REVERT: C 84 LYS cc_start: 0.8896 (mmtt) cc_final: 0.8441 (mmmt) REVERT: C 95 MET cc_start: 0.8528 (mmm) cc_final: 0.7987 (mmm) REVERT: C 279 GLU cc_start: 0.7548 (mt-10) cc_final: 0.7144 (mt-10) REVERT: C 318 MET cc_start: 0.9134 (mmm) cc_final: 0.8625 (mtp) REVERT: C 360 GLU cc_start: 0.7576 (tt0) cc_final: 0.7193 (tt0) REVERT: C 407 VAL cc_start: 0.8865 (OUTLIER) cc_final: 0.8484 (m) REVERT: C 437 LYS cc_start: 0.9130 (OUTLIER) cc_final: 0.8654 (tppt) REVERT: C 438 LYS cc_start: 0.9056 (tttt) cc_final: 0.8836 (mmtm) REVERT: C 445 PHE cc_start: 0.8576 (m-80) cc_final: 0.8356 (m-10) REVERT: C 459 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.8037 (ptp-170) REVERT: C 478 LYS cc_start: 0.9285 (mmmm) cc_final: 0.8602 (mmmm) REVERT: C 481 GLU cc_start: 0.8694 (mt-10) cc_final: 0.8370 (mt-10) REVERT: C 494 GLN cc_start: 0.9140 (OUTLIER) cc_final: 0.8700 (pp30) REVERT: C 508 THR cc_start: 0.9349 (p) cc_final: 0.9116 (p) REVERT: C 529 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.6847 (t70) REVERT: C 573 HIS cc_start: 0.9005 (m90) cc_final: 0.8769 (t70) REVERT: D 40 LEU cc_start: 0.9007 (tp) cc_final: 0.8775 (tp) REVERT: D 112 CYS cc_start: 0.9017 (t) cc_final: 0.8445 (m) REVERT: D 300 MET cc_start: 0.8941 (mmm) cc_final: 0.8346 (mmp) REVERT: D 305 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6973 (mm-30) REVERT: D 358 ASN cc_start: 0.8542 (t0) cc_final: 0.8100 (t0) REVERT: D 398 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8682 (pp) REVERT: D 475 GLU cc_start: 0.7904 (tp30) cc_final: 0.7301 (tp30) REVERT: D 482 GLN cc_start: 0.8921 (tp40) cc_final: 0.8328 (tp40) REVERT: E 39 TYR cc_start: 0.7997 (p90) cc_final: 0.7630 (p90) REVERT: E 127 MET cc_start: 0.8585 (mtp) cc_final: 0.8371 (mtp) REVERT: E 137 LYS cc_start: 0.8618 (mmtt) cc_final: 0.8210 (mmmm) REVERT: E 345 ASN cc_start: 0.8544 (m-40) cc_final: 0.8029 (t0) REVERT: E 355 THR cc_start: 0.9049 (m) cc_final: 0.8451 (p) REVERT: E 367 ASP cc_start: 0.9001 (t70) cc_final: 0.8706 (t0) REVERT: E 374 GLU cc_start: 0.7932 (mp0) cc_final: 0.7678 (mp0) REVERT: E 378 TYR cc_start: 0.8328 (t80) cc_final: 0.7852 (t80) REVERT: F 70 GLU cc_start: 0.8226 (tt0) cc_final: 0.7829 (tt0) REVERT: F 83 SER cc_start: 0.9243 (t) cc_final: 0.8973 (m) REVERT: F 87 LEU cc_start: 0.8762 (mt) cc_final: 0.8426 (tt) REVERT: F 242 ARG cc_start: 0.8514 (ttp80) cc_final: 0.8252 (ttp80) REVERT: F 359 ASP cc_start: 0.8258 (OUTLIER) cc_final: 0.7948 (t70) REVERT: F 402 MET cc_start: 0.8277 (ttp) cc_final: 0.8075 (tpp) REVERT: F 412 ARG cc_start: 0.7062 (mpt180) cc_final: 0.5908 (mpt-90) REVERT: F 420 ASN cc_start: 0.9213 (OUTLIER) cc_final: 0.8785 (t0) REVERT: F 435 MET cc_start: 0.8653 (mmm) cc_final: 0.8063 (mmm) REVERT: F 452 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8644 (mm) REVERT: F 465 GLN cc_start: 0.7737 (tp-100) cc_final: 0.7300 (tp40) REVERT: F 474 TYR cc_start: 0.7266 (t80) cc_final: 0.6754 (m-80) REVERT: F 490 GLU cc_start: 0.8950 (pm20) cc_final: 0.8251 (pm20) REVERT: F 491 MET cc_start: 0.8576 (mmt) cc_final: 0.8271 (mmm) REVERT: G 6 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8543 (mm) REVERT: G 75 TYR cc_start: 0.8731 (m-80) cc_final: 0.8416 (m-80) REVERT: G 76 MET cc_start: 0.8062 (mmt) cc_final: 0.7704 (mmt) REVERT: G 109 MET cc_start: 0.8144 (tpt) cc_final: 0.7823 (mmm) REVERT: G 136 LEU cc_start: 0.8377 (mm) cc_final: 0.7955 (pp) REVERT: G 258 MET cc_start: 0.2586 (ptt) cc_final: 0.0942 (ppp) REVERT: G 298 LYS cc_start: 0.9386 (mmtp) cc_final: 0.9178 (mttt) REVERT: G 308 LEU cc_start: 0.9291 (mt) cc_final: 0.8904 (tp) REVERT: H 16 GLN cc_start: 0.8412 (tm-30) cc_final: 0.7662 (tm-30) REVERT: H 38 ASP cc_start: 0.8428 (m-30) cc_final: 0.8216 (m-30) REVERT: H 91 GLN cc_start: 0.8346 (tt0) cc_final: 0.8018 (tt0) REVERT: H 155 PHE cc_start: 0.8291 (t80) cc_final: 0.8029 (t80) REVERT: H 173 GLU cc_start: 0.8618 (tp30) cc_final: 0.8139 (mm-30) REVERT: H 195 GLU cc_start: 0.8373 (tp30) cc_final: 0.8078 (tp30) REVERT: H 213 LYS cc_start: 0.8956 (tppt) cc_final: 0.8638 (tppt) REVERT: I 59 LYS cc_start: 0.9234 (pptt) cc_final: 0.8982 (pptt) REVERT: I 67 GLN cc_start: 0.8971 (tp-100) cc_final: 0.8734 (tm-30) REVERT: I 89 ASP cc_start: 0.8586 (m-30) cc_final: 0.8328 (t70) REVERT: I 96 ASN cc_start: 0.9310 (t0) cc_final: 0.8965 (t0) REVERT: I 112 TYR cc_start: 0.8890 (t80) cc_final: 0.8613 (t80) REVERT: I 154 MET cc_start: 0.8497 (mmm) cc_final: 0.8159 (mmm) REVERT: I 182 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7399 (mt-10) REVERT: I 184 TYR cc_start: 0.8602 (m-80) cc_final: 0.8115 (m-80) REVERT: I 191 LYS cc_start: 0.7986 (pttt) cc_final: 0.7700 (ptpt) REVERT: I 207 MET cc_start: 0.8738 (mmm) cc_final: 0.8225 (mmp) REVERT: J 117 ASP cc_start: 0.8671 (OUTLIER) cc_final: 0.8307 (p0) REVERT: J 154 MET cc_start: 0.8403 (mmm) cc_final: 0.8080 (mmm) REVERT: K 72 MET cc_start: 0.8992 (ttp) cc_final: 0.8572 (tmm) REVERT: K 73 SER cc_start: 0.9400 (t) cc_final: 0.8738 (p) REVERT: K 76 MET cc_start: 0.8654 (mtp) cc_final: 0.8038 (mtp) REVERT: K 185 ASN cc_start: 0.8487 (p0) cc_final: 0.7912 (p0) REVERT: K 187 ASP cc_start: 0.8735 (m-30) cc_final: 0.8371 (p0) REVERT: K 194 ASN cc_start: 0.8953 (t0) cc_final: 0.8606 (t0) REVERT: K 208 MET cc_start: 0.9043 (mmm) cc_final: 0.8823 (mmm) REVERT: M 26 ARG cc_start: 0.9371 (mmt90) cc_final: 0.8773 (mmt90) REVERT: M 29 LYS cc_start: 0.9103 (pptt) cc_final: 0.8832 (pptt) REVERT: M 30 ASN cc_start: 0.9394 (m-40) cc_final: 0.8974 (m-40) REVERT: M 58 LYS cc_start: 0.8983 (mmtm) cc_final: 0.8773 (mppt) REVERT: M 81 MET cc_start: 0.8722 (OUTLIER) cc_final: 0.8406 (mtm) REVERT: M 86 ASN cc_start: 0.8942 (m110) cc_final: 0.8699 (p0) REVERT: M 107 ARG cc_start: 0.8478 (ttm-80) cc_final: 0.8257 (ptp-110) REVERT: N 80 LYS cc_start: 0.9614 (mmtm) cc_final: 0.9316 (mmtm) REVERT: N 88 PHE cc_start: 0.9360 (t80) cc_final: 0.8720 (t80) REVERT: N 105 ASP cc_start: 0.8469 (t0) cc_final: 0.8010 (t0) REVERT: O 86 ASN cc_start: 0.9481 (m-40) cc_final: 0.9229 (m110) REVERT: O 100 LEU cc_start: 0.9266 (mt) cc_final: 0.9051 (mt) REVERT: P 41 MET cc_start: -0.0369 (tpt) cc_final: -0.0778 (tpt) REVERT: P 81 MET cc_start: 0.5813 (ppp) cc_final: 0.5524 (ppp) REVERT: P 105 HIS cc_start: 0.7636 (m90) cc_final: 0.7029 (m90) REVERT: P 208 MET cc_start: 0.7640 (tpt) cc_final: 0.7402 (tpp) REVERT: P 460 MET cc_start: 0.8162 (mmt) cc_final: 0.6652 (mmm) REVERT: Q 18 TYR cc_start: 0.8876 (t80) cc_final: 0.8642 (t80) REVERT: Q 74 CYS cc_start: 0.8053 (OUTLIER) cc_final: 0.7763 (m) REVERT: Q 103 MET cc_start: 0.7700 (tmm) cc_final: 0.7429 (tpt) REVERT: Q 129 LYS cc_start: 0.9062 (mttt) cc_final: 0.8625 (mtpt) REVERT: Q 140 LEU cc_start: 0.9067 (tp) cc_final: 0.8598 (tt) REVERT: Q 153 ARG cc_start: 0.9172 (tpp80) cc_final: 0.8759 (tpp80) REVERT: Q 181 LEU cc_start: 0.9322 (mm) cc_final: 0.8965 (tt) REVERT: Q 183 LEU cc_start: 0.9211 (mm) cc_final: 0.8969 (mm) REVERT: Q 200 PHE cc_start: 0.9241 (t80) cc_final: 0.8982 (t80) REVERT: Q 218 PRO cc_start: 0.8904 (Cg_exo) cc_final: 0.8687 (Cg_endo) REVERT: Q 234 MET cc_start: 0.9098 (ppp) cc_final: 0.8736 (ppp) REVERT: R 33 MET cc_start: 0.7825 (tmm) cc_final: 0.7593 (tpp) REVERT: R 109 GLU cc_start: 0.8866 (mt-10) cc_final: 0.8532 (mt-10) REVERT: R 133 LEU cc_start: 0.9396 (mt) cc_final: 0.9169 (mt) REVERT: R 150 ASN cc_start: 0.9309 (OUTLIER) cc_final: 0.8722 (p0) REVERT: R 153 ARG cc_start: 0.9096 (mmm160) cc_final: 0.8641 (tpm170) REVERT: R 166 TYR cc_start: 0.9013 (m-80) cc_final: 0.8590 (m-10) REVERT: R 178 LEU cc_start: 0.9606 (mt) cc_final: 0.9331 (tp) REVERT: R 184 HIS cc_start: 0.9080 (m90) cc_final: 0.8771 (m90) REVERT: S 47 GLU cc_start: 0.8434 (mp0) cc_final: 0.7837 (pm20) REVERT: S 60 TYR cc_start: 0.8672 (m-80) cc_final: 0.8317 (m-80) REVERT: S 90 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8394 (mm-30) REVERT: S 103 MET cc_start: 0.7977 (tpp) cc_final: 0.7184 (tpp) REVERT: S 118 HIS cc_start: 0.8530 (t-90) cc_final: 0.8301 (t-90) REVERT: S 130 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9211 (tp) REVERT: S 179 PHE cc_start: 0.9202 (m-80) cc_final: 0.8931 (m-80) REVERT: S 188 MET cc_start: 0.8777 (tpt) cc_final: 0.8334 (tpt) REVERT: S 192 LYS cc_start: 0.9043 (mmtt) cc_final: 0.8628 (mmmt) REVERT: S 264 ASP cc_start: 0.8788 (t0) cc_final: 0.8192 (t0) REVERT: S 265 ARG cc_start: 0.9171 (mmm160) cc_final: 0.8634 (mmm160) REVERT: a 34 LYS cc_start: 0.8195 (ttmt) cc_final: 0.7941 (ttmt) REVERT: a 135 THR cc_start: 0.8415 (p) cc_final: 0.8166 (t) REVERT: a 298 ARG cc_start: 0.7864 (mtm180) cc_final: 0.7568 (mtm180) REVERT: a 299 LYS cc_start: 0.8931 (mttt) cc_final: 0.8298 (tppt) REVERT: a 330 LEU cc_start: 0.9231 (OUTLIER) cc_final: 0.9025 (mt) REVERT: a 337 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8724 (mm) REVERT: a 439 MET cc_start: 0.7619 (ptp) cc_final: 0.7200 (ppp) REVERT: a 464 TYR cc_start: 0.7604 (m-80) cc_final: 0.7342 (m-80) REVERT: a 540 MET cc_start: 0.8096 (ptp) cc_final: 0.7828 (ptt) REVERT: a 584 PHE cc_start: 0.8468 (m-10) cc_final: 0.8124 (m-80) REVERT: a 628 MET cc_start: 0.4986 (tpp) cc_final: 0.3978 (tpp) REVERT: a 650 TRP cc_start: 0.8559 (m100) cc_final: 0.7979 (m100) REVERT: a 716 ASP cc_start: 0.8686 (m-30) cc_final: 0.8455 (m-30) REVERT: a 739 TYR cc_start: 0.8146 (m-80) cc_final: 0.7416 (m-80) REVERT: b 18 CYS cc_start: 0.8489 (m) cc_final: 0.8072 (t) REVERT: b 30 ASP cc_start: 0.7926 (t0) cc_final: 0.7465 (t0) REVERT: b 40 PHE cc_start: 0.6079 (m-10) cc_final: 0.5609 (m-10) REVERT: b 107 MET cc_start: 0.7253 (OUTLIER) cc_final: 0.6691 (mpp) REVERT: b 112 SER cc_start: 0.8445 (t) cc_final: 0.8144 (p) REVERT: b 131 TYR cc_start: 0.8505 (m-80) cc_final: 0.8139 (m-80) REVERT: c 326 TYR cc_start: 0.6417 (t80) cc_final: 0.6074 (t80) REVERT: c 363 PHE cc_start: 0.9097 (t80) cc_final: 0.8732 (t80) REVERT: c 373 LYS cc_start: 0.8851 (mttt) cc_final: 0.8373 (mttm) REVERT: c 374 LYS cc_start: 0.8854 (mttt) cc_final: 0.8439 (mtmt) REVERT: d 13 ASN cc_start: 0.8258 (m-40) cc_final: 0.7853 (m-40) REVERT: d 111 LEU cc_start: 0.8941 (mp) cc_final: 0.8699 (tp) REVERT: d 171 GLN cc_start: 0.8929 (tp40) cc_final: 0.8492 (tp40) REVERT: d 189 TYR cc_start: 0.9458 (OUTLIER) cc_final: 0.9157 (t80) REVERT: d 339 ARG cc_start: 0.8960 (mpp80) cc_final: 0.8686 (mtm-85) REVERT: e 40 MET cc_start: 0.6730 (ptt) cc_final: 0.6197 (ppp) REVERT: e 67 GLN cc_start: 0.6873 (tp40) cc_final: 0.6092 (tp40) REVERT: f 28 MET cc_start: 0.8642 (tpp) cc_final: 0.8349 (tpp) REVERT: f 49 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8461 (pptt) REVERT: f 51 PHE cc_start: 0.6952 (m-80) cc_final: 0.6500 (m-10) REVERT: f 61 LEU cc_start: 0.9309 (mt) cc_final: 0.9058 (tp) REVERT: f 63 GLU cc_start: 0.8586 (tm-30) cc_final: 0.6746 (tm-30) REVERT: f 67 TYR cc_start: 0.7462 (m-80) cc_final: 0.6513 (m-80) REVERT: g 54 LYS cc_start: 0.8458 (mttp) cc_final: 0.8253 (tttp) REVERT: g 55 SER cc_start: 0.9159 (m) cc_final: 0.8868 (t) REVERT: g 87 TYR cc_start: 0.8304 (t80) cc_final: 0.7835 (t80) REVERT: g 124 GLN cc_start: 0.8110 (tp-100) cc_final: 0.7777 (tm-30) REVERT: h 6 ASN cc_start: 0.8108 (t0) cc_final: 0.7520 (t0) REVERT: h 37 SER cc_start: 0.8836 (m) cc_final: 0.8487 (p) REVERT: h 75 LEU cc_start: 0.8822 (tp) cc_final: 0.8531 (tp) REVERT: i 79 SER cc_start: 0.9111 (m) cc_final: 0.8738 (t) REVERT: i 91 LEU cc_start: 0.9183 (mt) cc_final: 0.8848 (mt) REVERT: i 115 ASP cc_start: 0.8778 (t70) cc_final: 0.8385 (t0) REVERT: j 108 PHE cc_start: 0.8710 (m-80) cc_final: 0.8456 (m-80) REVERT: k 12 SER cc_start: 0.8414 (p) cc_final: 0.8175 (p) REVERT: k 64 ILE cc_start: 0.9255 (OUTLIER) cc_final: 0.8947 (tt) REVERT: k 98 SER cc_start: 0.8885 (t) cc_final: 0.8636 (p) REVERT: l 6 ASN cc_start: 0.7233 (t0) cc_final: 0.6931 (t0) REVERT: l 48 ARG cc_start: 0.8021 (mmm-85) cc_final: 0.7750 (mmm-85) REVERT: l 54 LYS cc_start: 0.8581 (mtpp) cc_final: 0.8169 (tttp) REVERT: l 119 ARG cc_start: 0.7703 (mtp85) cc_final: 0.7400 (mtt-85) REVERT: l 124 GLN cc_start: 0.8752 (tp-100) cc_final: 0.7724 (tm-30) REVERT: m 12 SER cc_start: 0.9082 (p) cc_final: 0.8820 (p) REVERT: m 17 MET cc_start: 0.8379 (mmp) cc_final: 0.7984 (ttt) REVERT: m 20 SER cc_start: 0.9330 (t) cc_final: 0.9015 (t) REVERT: m 32 TYR cc_start: 0.8941 (t80) cc_final: 0.8697 (t80) REVERT: m 36 LYS cc_start: 0.8430 (mmtt) cc_final: 0.7702 (mmtt) REVERT: m 55 SER cc_start: 0.8908 (p) cc_final: 0.8587 (t) REVERT: n 23 MET cc_start: 0.8532 (tpp) cc_final: 0.8099 (tpp) REVERT: n 54 LYS cc_start: 0.8397 (mttt) cc_final: 0.7830 (mptt) REVERT: n 93 LEU cc_start: 0.9596 (tp) cc_final: 0.9308 (tt) REVERT: n 124 GLN cc_start: 0.8816 (tp-100) cc_final: 0.8009 (tp40) REVERT: n 131 MET cc_start: 0.7188 (ttp) cc_final: 0.6736 (ttp) REVERT: o 10 TYR cc_start: 0.8876 (p90) cc_final: 0.8345 (p90) REVERT: o 78 ASN cc_start: 0.8656 (t0) cc_final: 0.8082 (t0) REVERT: p 314 MET cc_start: 0.8352 (mmm) cc_final: 0.7926 (mmp) REVERT: p 329 TRP cc_start: 0.7660 (t60) cc_final: 0.7030 (t-100) REVERT: p 332 ASP cc_start: 0.8131 (t0) cc_final: 0.7178 (p0) outliers start: 270 outliers final: 211 residues processed: 2186 average time/residue: 0.6829 time to fit residues: 2547.6403 Evaluate side-chains 2186 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 232 poor density : 1954 time to evaluate : 6.589 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 331 ILE Chi-restraints excluded: chain A residue 437 LYS Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 151 ASP Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 346 MET Chi-restraints excluded: chain B residue 391 ARG Chi-restraints excluded: chain B residue 410 VAL Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 567 TRP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 190 VAL Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 291 PHE Chi-restraints excluded: chain C residue 294 LEU Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 331 ILE Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 353 ARG Chi-restraints excluded: chain C residue 356 GLU Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 459 ARG Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain C residue 540 MET Chi-restraints excluded: chain C residue 574 MET Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 253 SER Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain D residue 419 SER Chi-restraints excluded: chain E residue 41 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 371 TYR Chi-restraints excluded: chain F residue 51 SER Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 167 GLU Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain F residue 371 TYR Chi-restraints excluded: chain F residue 420 ASN Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain F residue 473 VAL Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 117 ASP Chi-restraints excluded: chain K residue 95 LEU Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain K residue 207 MET Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 106 LEU Chi-restraints excluded: chain L residue 108 ARG Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 47 TYR Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 353 ASP Chi-restraints excluded: chain P residue 366 TRP Chi-restraints excluded: chain P residue 374 LYS Chi-restraints excluded: chain Q residue 14 THR Chi-restraints excluded: chain Q residue 21 GLN Chi-restraints excluded: chain Q residue 74 CYS Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 228 THR Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 150 ASN Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain S residue 194 ASP Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 297 VAL Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 330 LEU Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 372 HIS Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 475 PHE Chi-restraints excluded: chain a residue 502 GLN Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 534 ASN Chi-restraints excluded: chain a residue 559 ASN Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 733 ILE Chi-restraints excluded: chain a residue 792 LEU Chi-restraints excluded: chain a residue 826 PHE Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 45 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 91 LEU Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 303 LEU Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 334 PHE Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 379 VAL Chi-restraints excluded: chain d residue 29 SER Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 34 LEU Chi-restraints excluded: chain d residue 44 ASP Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain d residue 117 LEU Chi-restraints excluded: chain d residue 121 SER Chi-restraints excluded: chain d residue 149 GLU Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 180 ILE Chi-restraints excluded: chain d residue 189 TYR Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 51 PHE Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 49 LYS Chi-restraints excluded: chain f residue 57 ASN Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 143 LEU Chi-restraints excluded: chain g residue 153 SER Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 102 SER Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 84 ILE Chi-restraints excluded: chain i residue 98 SER Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 141 LEU Chi-restraints excluded: chain i residue 150 LEU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 9 GLU Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 55 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 101 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 65 ILE Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain l residue 127 LEU Chi-restraints excluded: chain m residue 21 SER Chi-restraints excluded: chain m residue 41 ILE Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 64 ILE Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 81 THR Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 53 MET Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 85 THR Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 317 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 535 optimal weight: 0.7980 chunk 862 optimal weight: 0.0000 chunk 526 optimal weight: 1.9990 chunk 409 optimal weight: 0.0980 chunk 599 optimal weight: 9.9990 chunk 904 optimal weight: 0.9990 chunk 832 optimal weight: 0.9990 chunk 720 optimal weight: 1.9990 chunk 74 optimal weight: 4.9990 chunk 556 optimal weight: 3.9990 chunk 441 optimal weight: 1.9990 overall best weight: 0.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 543 ASN ** A 603 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 384 HIS ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 152 GLN ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 412 HIS ** S 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 172 ASN ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 813 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 132 HIS b 197 GLN ** c 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 123 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7920 moved from start: 0.6079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 73286 Z= 0.232 Angle : 0.771 15.915 99023 Z= 0.391 Chirality : 0.046 0.376 11236 Planarity : 0.005 0.099 12672 Dihedral : 5.047 102.905 9938 Min Nonbonded Distance : 2.050 Molprobity Statistics. All-atom Clashscore : 17.69 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.93 % Favored : 97.06 % Rotamer: Outliers : 2.95 % Allowed : 25.19 % Favored : 71.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: -0.16 (0.09), residues: 9090 helix: 0.30 (0.07), residues: 5375 sheet: -1.02 (0.18), residues: 774 loop : -0.33 (0.12), residues: 2941 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP A 567 HIS 0.019 0.001 HIS F 363 PHE 0.045 0.002 PHE f 33 TYR 0.053 0.002 TYR R 232 ARG 0.026 0.001 ARG J 101 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 18180 Ramachandran restraints generated. 9090 Oldfield, 0 Emsley, 9090 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2265 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 2035 time to evaluate : 6.786 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 80 LEU cc_start: 0.8925 (tt) cc_final: 0.8247 (mt) REVERT: A 134 GLU cc_start: 0.7523 (pm20) cc_final: 0.7302 (pm20) REVERT: A 172 SER cc_start: 0.9076 (m) cc_final: 0.8727 (t) REVERT: A 268 ASN cc_start: 0.7988 (p0) cc_final: 0.7527 (p0) REVERT: A 350 SER cc_start: 0.8251 (t) cc_final: 0.7898 (m) REVERT: A 377 TYR cc_start: 0.8946 (p90) cc_final: 0.8606 (p90) REVERT: A 447 SER cc_start: 0.9213 (m) cc_final: 0.8954 (p) REVERT: A 449 ASN cc_start: 0.8376 (t0) cc_final: 0.8004 (t0) REVERT: A 510 GLU cc_start: 0.9205 (mm-30) cc_final: 0.8621 (mt-10) REVERT: B 58 GLU cc_start: 0.7327 (tm-30) cc_final: 0.6938 (tm-30) REVERT: B 90 LEU cc_start: 0.9162 (mm) cc_final: 0.8915 (mt) REVERT: B 254 CYS cc_start: 0.8199 (m) cc_final: 0.7567 (m) REVERT: B 284 MET cc_start: 0.9200 (mmp) cc_final: 0.8942 (mmp) REVERT: B 285 SER cc_start: 0.9369 (m) cc_final: 0.8704 (t) REVERT: B 305 ILE cc_start: 0.9510 (tt) cc_final: 0.9256 (tp) REVERT: B 335 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7951 (mt-10) REVERT: B 360 GLU cc_start: 0.8355 (tp30) cc_final: 0.8067 (tp30) REVERT: B 436 ASP cc_start: 0.8865 (t0) cc_final: 0.8477 (t0) REVERT: B 438 LYS cc_start: 0.9059 (tppt) cc_final: 0.8746 (tppp) REVERT: B 487 GLU cc_start: 0.8885 (tp30) cc_final: 0.8605 (tp30) REVERT: B 494 GLN cc_start: 0.8848 (mt0) cc_final: 0.8443 (pp30) REVERT: B 506 LYS cc_start: 0.9326 (mtmm) cc_final: 0.9111 (pttt) REVERT: B 532 CYS cc_start: 0.8815 (t) cc_final: 0.8533 (t) REVERT: B 540 MET cc_start: 0.8072 (mtm) cc_final: 0.7807 (mtm) REVERT: B 549 ASP cc_start: 0.9357 (m-30) cc_final: 0.9058 (t0) REVERT: B 574 MET cc_start: 0.8438 (mtt) cc_final: 0.7610 (mmt) REVERT: C 71 SER cc_start: 0.9490 (t) cc_final: 0.9166 (p) REVERT: C 80 LEU cc_start: 0.8984 (tp) cc_final: 0.8581 (mm) REVERT: C 84 LYS cc_start: 0.8877 (mmtt) cc_final: 0.8457 (mmmt) REVERT: C 95 MET cc_start: 0.8502 (mmm) cc_final: 0.7999 (mmm) REVERT: C 232 ARG cc_start: 0.7916 (mtm-85) cc_final: 0.7291 (mtt90) REVERT: C 279 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7102 (mt-10) REVERT: C 318 MET cc_start: 0.9127 (mmm) cc_final: 0.8575 (mtp) REVERT: C 360 GLU cc_start: 0.7559 (tt0) cc_final: 0.7159 (tt0) REVERT: C 407 VAL cc_start: 0.8853 (OUTLIER) cc_final: 0.8480 (m) REVERT: C 437 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8617 (tppt) REVERT: C 438 LYS cc_start: 0.9079 (tttt) cc_final: 0.8871 (mmtm) REVERT: C 443 LYS cc_start: 0.8327 (OUTLIER) cc_final: 0.7704 (mmmt) REVERT: C 478 LYS cc_start: 0.9277 (mmmm) cc_final: 0.8572 (mmmm) REVERT: C 481 GLU cc_start: 0.8693 (mt-10) cc_final: 0.8371 (mt-10) REVERT: C 494 GLN cc_start: 0.9145 (OUTLIER) cc_final: 0.8717 (pp30) REVERT: C 529 ASP cc_start: 0.7316 (OUTLIER) cc_final: 0.6598 (t70) REVERT: C 571 ARG cc_start: 0.9210 (ptm-80) cc_final: 0.8865 (ptm-80) REVERT: D 40 LEU cc_start: 0.8991 (tp) cc_final: 0.8766 (tp) REVERT: D 112 CYS cc_start: 0.8959 (t) cc_final: 0.8391 (m) REVERT: D 263 LEU cc_start: 0.8223 (mt) cc_final: 0.7926 (mp) REVERT: D 300 MET cc_start: 0.8923 (mmm) cc_final: 0.8306 (mmp) REVERT: D 358 ASN cc_start: 0.8521 (t0) cc_final: 0.8074 (t0) REVERT: D 398 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8741 (pp) REVERT: D 475 GLU cc_start: 0.7893 (tp30) cc_final: 0.7332 (tp30) REVERT: D 482 GLN cc_start: 0.8906 (tp40) cc_final: 0.8283 (mm110) REVERT: D 485 ARG cc_start: 0.8215 (mtp85) cc_final: 0.7490 (mmm160) REVERT: E 39 TYR cc_start: 0.7950 (p90) cc_final: 0.7606 (p90) REVERT: E 127 MET cc_start: 0.8590 (mtp) cc_final: 0.8383 (mtp) REVERT: E 137 LYS cc_start: 0.8609 (mmtt) cc_final: 0.8202 (mmmm) REVERT: E 180 MET cc_start: 0.8247 (mtp) cc_final: 0.6965 (ttm) REVERT: E 234 MET cc_start: 0.7660 (mtm) cc_final: 0.7286 (mtm) REVERT: E 336 GLU cc_start: 0.7936 (tp30) cc_final: 0.7218 (tp30) REVERT: E 345 ASN cc_start: 0.8400 (m-40) cc_final: 0.8136 (t0) REVERT: E 355 THR cc_start: 0.9021 (m) cc_final: 0.8413 (p) REVERT: E 367 ASP cc_start: 0.9019 (t70) cc_final: 0.8725 (t0) REVERT: E 374 GLU cc_start: 0.7871 (mp0) cc_final: 0.7664 (mp0) REVERT: F 70 GLU cc_start: 0.8198 (tt0) cc_final: 0.7834 (tt0) REVERT: F 87 LEU cc_start: 0.8791 (mt) cc_final: 0.8473 (tt) REVERT: F 148 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7667 (pt0) REVERT: F 242 ARG cc_start: 0.8506 (ttp80) cc_final: 0.8234 (ttp80) REVERT: F 271 ARG cc_start: 0.8451 (ptp-170) cc_final: 0.8188 (ptp-170) REVERT: F 359 ASP cc_start: 0.8258 (OUTLIER) cc_final: 0.7922 (t70) REVERT: F 402 MET cc_start: 0.8258 (ttp) cc_final: 0.8055 (tpp) REVERT: F 420 ASN cc_start: 0.9186 (OUTLIER) cc_final: 0.8627 (t0) REVERT: F 435 MET cc_start: 0.8646 (mmm) cc_final: 0.8070 (mmm) REVERT: F 452 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8631 (mm) REVERT: F 474 TYR cc_start: 0.7232 (t80) cc_final: 0.6733 (m-80) REVERT: F 490 GLU cc_start: 0.8933 (pm20) cc_final: 0.8293 (pm20) REVERT: F 491 MET cc_start: 0.8558 (mmt) cc_final: 0.8252 (mmm) REVERT: G 6 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8546 (mm) REVERT: G 75 TYR cc_start: 0.8772 (m-80) cc_final: 0.8421 (m-80) REVERT: G 76 MET cc_start: 0.8042 (mmt) cc_final: 0.7693 (mmt) REVERT: G 109 MET cc_start: 0.8189 (tpt) cc_final: 0.7864 (mmm) REVERT: G 136 LEU cc_start: 0.8287 (OUTLIER) cc_final: 0.7954 (pp) REVERT: G 258 MET cc_start: 0.2582 (ptt) cc_final: 0.0899 (ppp) REVERT: G 298 LYS cc_start: 0.9358 (mmtp) cc_final: 0.9118 (mttt) REVERT: G 308 LEU cc_start: 0.9292 (mt) cc_final: 0.8910 (tp) REVERT: H 16 GLN cc_start: 0.8494 (tm-30) cc_final: 0.7720 (tm-30) REVERT: H 23 LEU cc_start: 0.8463 (tp) cc_final: 0.8225 (tt) REVERT: H 38 ASP cc_start: 0.8437 (m-30) cc_final: 0.8226 (m-30) REVERT: H 91 GLN cc_start: 0.8569 (tt0) cc_final: 0.8113 (mt0) REVERT: H 155 PHE cc_start: 0.8300 (t80) cc_final: 0.8026 (t80) REVERT: H 173 GLU cc_start: 0.8647 (tp30) cc_final: 0.8142 (mm-30) REVERT: H 195 GLU cc_start: 0.8370 (tp30) cc_final: 0.8094 (tp30) REVERT: H 213 LYS cc_start: 0.8949 (tppt) cc_final: 0.8689 (tppt) REVERT: I 59 LYS cc_start: 0.9222 (pptt) cc_final: 0.9011 (pptt) REVERT: I 72 MET cc_start: 0.8580 (ptt) cc_final: 0.8329 (ptt) REVERT: I 89 ASP cc_start: 0.8412 (m-30) cc_final: 0.8103 (t70) REVERT: I 96 ASN cc_start: 0.9300 (t0) cc_final: 0.8944 (t0) REVERT: I 112 TYR cc_start: 0.8782 (t80) cc_final: 0.8547 (t80) REVERT: I 154 MET cc_start: 0.8485 (mmm) cc_final: 0.8183 (mmm) REVERT: I 182 GLU cc_start: 0.8044 (mt-10) cc_final: 0.7467 (mt-10) REVERT: I 184 TYR cc_start: 0.8623 (m-80) cc_final: 0.8362 (m-80) REVERT: I 203 ILE cc_start: 0.8810 (pt) cc_final: 0.8559 (tt) REVERT: I 207 MET cc_start: 0.8531 (mmm) cc_final: 0.8066 (mmp) REVERT: J 117 ASP cc_start: 0.8650 (OUTLIER) cc_final: 0.8265 (p0) REVERT: K 72 MET cc_start: 0.8949 (ttp) cc_final: 0.8596 (tmm) REVERT: K 73 SER cc_start: 0.9433 (t) cc_final: 0.8787 (p) REVERT: K 76 MET cc_start: 0.8653 (mtp) cc_final: 0.8036 (mtp) REVERT: K 185 ASN cc_start: 0.8392 (p0) cc_final: 0.7787 (p0) REVERT: K 187 ASP cc_start: 0.8763 (m-30) cc_final: 0.8335 (p0) REVERT: K 194 ASN cc_start: 0.8947 (t0) cc_final: 0.8602 (t0) REVERT: K 208 MET cc_start: 0.9088 (mmm) cc_final: 0.8818 (mmm) REVERT: L 82 GLN cc_start: 0.8773 (mm110) cc_final: 0.8569 (mm110) REVERT: M 26 ARG cc_start: 0.9336 (mmt90) cc_final: 0.8724 (mmt90) REVERT: M 29 LYS cc_start: 0.9040 (pptt) cc_final: 0.8780 (pptt) REVERT: M 30 ASN cc_start: 0.9438 (m-40) cc_final: 0.9067 (m-40) REVERT: M 81 MET cc_start: 0.8715 (OUTLIER) cc_final: 0.8408 (mtm) REVERT: M 88 PHE cc_start: 0.9273 (t80) cc_final: 0.9023 (t80) REVERT: M 107 ARG cc_start: 0.8469 (ttm-80) cc_final: 0.8255 (ptp-110) REVERT: N 80 LYS cc_start: 0.9628 (mmtm) cc_final: 0.9302 (mmtm) REVERT: N 88 PHE cc_start: 0.9394 (t80) cc_final: 0.8779 (t80) REVERT: N 96 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8670 (tp) REVERT: N 100 LEU cc_start: 0.8632 (mt) cc_final: 0.8147 (mt) REVERT: N 105 ASP cc_start: 0.8432 (t0) cc_final: 0.7980 (t0) REVERT: O 86 ASN cc_start: 0.9478 (m-40) cc_final: 0.9223 (m110) REVERT: O 100 LEU cc_start: 0.9239 (mt) cc_final: 0.9035 (mt) REVERT: P 41 MET cc_start: -0.0702 (tpt) cc_final: -0.1104 (tpt) REVERT: P 81 MET cc_start: 0.5897 (ppp) cc_final: 0.5659 (ppp) REVERT: P 105 HIS cc_start: 0.7570 (m90) cc_final: 0.6954 (m90) REVERT: P 140 MET cc_start: 0.6045 (ptp) cc_final: 0.5793 (ptp) REVERT: P 208 MET cc_start: 0.7689 (tpt) cc_final: 0.7359 (tpp) REVERT: P 293 LEU cc_start: 0.8501 (mt) cc_final: 0.8293 (tt) REVERT: P 334 ASP cc_start: 0.8756 (m-30) cc_final: 0.8545 (p0) REVERT: P 354 GLU cc_start: 0.8228 (mp0) cc_final: 0.7518 (mp0) REVERT: P 440 HIS cc_start: 0.8545 (m-70) cc_final: 0.8331 (m90) REVERT: P 460 MET cc_start: 0.8190 (mmt) cc_final: 0.6636 (mmm) REVERT: Q 74 CYS cc_start: 0.8074 (OUTLIER) cc_final: 0.7685 (m) REVERT: Q 103 MET cc_start: 0.7842 (tmm) cc_final: 0.7585 (tpt) REVERT: Q 129 LYS cc_start: 0.9087 (mttt) cc_final: 0.8653 (mtpt) REVERT: Q 155 MET cc_start: 0.8788 (mtm) cc_final: 0.8552 (mtm) REVERT: Q 181 LEU cc_start: 0.9313 (mm) cc_final: 0.8935 (tt) REVERT: Q 183 LEU cc_start: 0.9223 (mm) cc_final: 0.8981 (mm) REVERT: Q 218 PRO cc_start: 0.8910 (Cg_exo) cc_final: 0.8679 (Cg_endo) REVERT: Q 234 MET cc_start: 0.9124 (ppp) cc_final: 0.8711 (ppp) REVERT: R 33 MET cc_start: 0.7815 (tmm) cc_final: 0.7615 (tpp) REVERT: R 109 GLU cc_start: 0.8867 (mt-10) cc_final: 0.8529 (mt-10) REVERT: R 126 TYR cc_start: 0.8242 (m-80) cc_final: 0.7936 (m-80) REVERT: R 129 LYS cc_start: 0.9199 (mmtp) cc_final: 0.8645 (mttt) REVERT: R 133 LEU cc_start: 0.9415 (mt) cc_final: 0.9209 (mt) REVERT: R 150 ASN cc_start: 0.9250 (OUTLIER) cc_final: 0.8665 (p0) REVERT: R 153 ARG cc_start: 0.9079 (mmm160) cc_final: 0.8676 (tpm170) REVERT: R 166 TYR cc_start: 0.8953 (m-80) cc_final: 0.8688 (m-10) REVERT: R 178 LEU cc_start: 0.9605 (mt) cc_final: 0.9331 (tp) REVERT: R 184 HIS cc_start: 0.9078 (m90) cc_final: 0.8786 (m90) REVERT: R 213 PHE cc_start: 0.6176 (m-80) cc_final: 0.5974 (m-80) REVERT: S 47 GLU cc_start: 0.8389 (mp0) cc_final: 0.7812 (pm20) REVERT: S 60 TYR cc_start: 0.8663 (m-80) cc_final: 0.8305 (m-80) REVERT: S 90 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8433 (mm-30) REVERT: S 103 MET cc_start: 0.8040 (tpp) cc_final: 0.7258 (tpp) REVERT: S 109 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8155 (mm-30) REVERT: S 130 LEU cc_start: 0.9481 (OUTLIER) cc_final: 0.9181 (tp) REVERT: S 179 PHE cc_start: 0.9159 (m-80) cc_final: 0.8887 (m-80) REVERT: S 188 MET cc_start: 0.8777 (tpt) cc_final: 0.8330 (tpt) REVERT: S 264 ASP cc_start: 0.8806 (t0) cc_final: 0.8207 (t0) REVERT: S 265 ARG cc_start: 0.9122 (mmm160) cc_final: 0.8643 (mmm160) REVERT: a 34 LYS cc_start: 0.8126 (ttmt) cc_final: 0.7878 (ttmt) REVERT: a 135 THR cc_start: 0.8402 (p) cc_final: 0.8149 (t) REVERT: a 298 ARG cc_start: 0.7879 (mtm180) cc_final: 0.7466 (mtm180) REVERT: a 299 LYS cc_start: 0.8942 (mttt) cc_final: 0.8267 (tppt) REVERT: a 337 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8748 (mm) REVERT: a 439 MET cc_start: 0.7562 (ptp) cc_final: 0.7161 (ppp) REVERT: a 464 TYR cc_start: 0.7788 (m-80) cc_final: 0.7429 (m-80) REVERT: a 628 MET cc_start: 0.5125 (tpp) cc_final: 0.4061 (tpp) REVERT: a 650 TRP cc_start: 0.8476 (m100) cc_final: 0.7845 (m100) REVERT: a 651 MET cc_start: 0.8137 (pmm) cc_final: 0.6995 (pmm) REVERT: a 716 ASP cc_start: 0.8667 (m-30) cc_final: 0.8421 (m-30) REVERT: a 739 TYR cc_start: 0.7971 (m-80) cc_final: 0.7358 (m-80) REVERT: b 30 ASP cc_start: 0.7915 (t0) cc_final: 0.7425 (t0) REVERT: b 40 PHE cc_start: 0.6021 (m-10) cc_final: 0.5575 (m-10) REVERT: b 107 MET cc_start: 0.7090 (OUTLIER) cc_final: 0.6533 (mpp) REVERT: b 116 GLU cc_start: 0.8414 (OUTLIER) cc_final: 0.7863 (mp0) REVERT: b 131 TYR cc_start: 0.8482 (m-80) cc_final: 0.8116 (m-80) REVERT: c 326 TYR cc_start: 0.6435 (t80) cc_final: 0.6108 (t80) REVERT: c 363 PHE cc_start: 0.9060 (t80) cc_final: 0.8744 (t80) REVERT: c 373 LYS cc_start: 0.8890 (mttt) cc_final: 0.8475 (mttm) REVERT: c 374 LYS cc_start: 0.8910 (mttt) cc_final: 0.8364 (mtmt) REVERT: c 398 PHE cc_start: 0.8856 (m-80) cc_final: 0.8550 (m-10) REVERT: d 13 ASN cc_start: 0.8278 (m-40) cc_final: 0.7870 (m-40) REVERT: d 111 LEU cc_start: 0.8957 (mp) cc_final: 0.8708 (tp) REVERT: d 189 TYR cc_start: 0.9460 (OUTLIER) cc_final: 0.9154 (t80) REVERT: d 208 MET cc_start: 0.9162 (mmm) cc_final: 0.8960 (mmm) REVERT: d 339 ARG cc_start: 0.8941 (mpp80) cc_final: 0.8706 (mtm-85) REVERT: e 40 MET cc_start: 0.6835 (ptt) cc_final: 0.6328 (ppp) REVERT: e 67 GLN cc_start: 0.6738 (tp40) cc_final: 0.6499 (tp40) REVERT: f 28 MET cc_start: 0.8649 (tpp) cc_final: 0.8349 (tpp) REVERT: f 49 LYS cc_start: 0.8956 (OUTLIER) cc_final: 0.8462 (pptt) REVERT: f 51 PHE cc_start: 0.6979 (m-80) cc_final: 0.6552 (m-10) REVERT: f 61 LEU cc_start: 0.9314 (mt) cc_final: 0.9069 (tp) REVERT: f 63 GLU cc_start: 0.8573 (tm-30) cc_final: 0.6733 (tm-30) REVERT: f 67 TYR cc_start: 0.7492 (m-80) cc_final: 0.6501 (m-80) REVERT: g 61 MET cc_start: 0.8785 (mmm) cc_final: 0.8464 (tpp) REVERT: g 87 TYR cc_start: 0.8267 (t80) cc_final: 0.7858 (t80) REVERT: g 124 GLN cc_start: 0.8122 (tp-100) cc_final: 0.7824 (tm-30) REVERT: h 6 ASN cc_start: 0.8204 (t0) cc_final: 0.7912 (t0) REVERT: h 37 SER cc_start: 0.8773 (m) cc_final: 0.8437 (p) REVERT: h 75 LEU cc_start: 0.8865 (tp) cc_final: 0.8601 (tp) REVERT: i 79 SER cc_start: 0.9103 (m) cc_final: 0.8769 (t) REVERT: i 115 ASP cc_start: 0.8794 (t70) cc_final: 0.8391 (t0) REVERT: j 108 PHE cc_start: 0.8692 (m-80) cc_final: 0.8452 (m-80) REVERT: j 124 GLN cc_start: 0.8297 (tp-100) cc_final: 0.7034 (tm-30) REVERT: k 12 SER cc_start: 0.8373 (p) cc_final: 0.8136 (p) REVERT: k 64 ILE cc_start: 0.9220 (OUTLIER) cc_final: 0.8873 (tt) REVERT: l 6 ASN cc_start: 0.7263 (t0) cc_final: 0.6971 (t0) REVERT: l 48 ARG cc_start: 0.8037 (mmm-85) cc_final: 0.7675 (mmm-85) REVERT: l 54 LYS cc_start: 0.8654 (mtpp) cc_final: 0.8275 (tttp) REVERT: l 92 GLN cc_start: 0.7926 (mt0) cc_final: 0.7709 (mt0) REVERT: l 119 ARG cc_start: 0.7771 (mtp85) cc_final: 0.7350 (mtt-85) REVERT: l 124 GLN cc_start: 0.8727 (tp-100) cc_final: 0.7797 (tm-30) REVERT: m 12 SER cc_start: 0.9047 (p) cc_final: 0.8461 (t) REVERT: m 17 MET cc_start: 0.8373 (mmp) cc_final: 0.7986 (ttt) REVERT: m 20 SER cc_start: 0.9342 (t) cc_final: 0.9041 (t) REVERT: m 32 TYR cc_start: 0.8908 (t80) cc_final: 0.8678 (t80) REVERT: m 36 LYS cc_start: 0.8612 (mmtt) cc_final: 0.7921 (mmtt) REVERT: m 47 MET cc_start: 0.7580 (mtm) cc_final: 0.7375 (mtm) REVERT: m 55 SER cc_start: 0.8812 (p) cc_final: 0.8509 (t) REVERT: m 86 LEU cc_start: 0.8504 (tt) cc_final: 0.8190 (tp) REVERT: m 90 PHE cc_start: 0.8129 (m-80) cc_final: 0.7854 (m-80) REVERT: m 98 SER cc_start: 0.8271 (m) cc_final: 0.7797 (p) REVERT: n 23 MET cc_start: 0.8510 (tpp) cc_final: 0.8070 (tpp) REVERT: n 54 LYS cc_start: 0.8377 (mttt) cc_final: 0.7816 (mptt) REVERT: n 93 LEU cc_start: 0.9574 (tp) cc_final: 0.9310 (tt) REVERT: n 124 GLN cc_start: 0.8815 (tp-100) cc_final: 0.8123 (tp40) REVERT: n 131 MET cc_start: 0.7121 (ttp) cc_final: 0.6686 (ttp) REVERT: o 10 TYR cc_start: 0.8904 (p90) cc_final: 0.8358 (p90) REVERT: o 78 ASN cc_start: 0.8633 (t0) cc_final: 0.8055 (t0) REVERT: p 303 TYR cc_start: 0.8861 (t80) cc_final: 0.8660 (t80) REVERT: p 314 MET cc_start: 0.8362 (mmm) cc_final: 0.7946 (mmp) REVERT: p 329 TRP cc_start: 0.7658 (t60) cc_final: 0.7066 (t60) REVERT: p 332 ASP cc_start: 0.8189 (t0) cc_final: 0.7261 (p0) outliers start: 230 outliers final: 181 residues processed: 2151 average time/residue: 0.6868 time to fit residues: 2519.5812 Evaluate side-chains 2155 residues out of total 7787 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1951 time to evaluate : 6.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 55 ILE Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 122 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 261 GLN Chi-restraints excluded: chain A residue 316 SER Chi-restraints excluded: chain A residue 331 ILE Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain B residue 98 ILE Chi-restraints excluded: chain B residue 203 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 391 ARG Chi-restraints excluded: chain B residue 410 VAL Chi-restraints excluded: chain B residue 426 LEU Chi-restraints excluded: chain B residue 567 TRP Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 53 GLU Chi-restraints excluded: chain C residue 140 ASN Chi-restraints excluded: chain C residue 190 VAL Chi-restraints excluded: chain C residue 208 VAL Chi-restraints excluded: chain C residue 294 LEU Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 350 SER Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 353 ARG Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 421 VAL Chi-restraints excluded: chain C residue 436 ASP Chi-restraints excluded: chain C residue 437 LYS Chi-restraints excluded: chain C residue 443 LYS Chi-restraints excluded: chain C residue 494 GLN Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 529 ASP Chi-restraints excluded: chain C residue 540 MET Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 145 VAL Chi-restraints excluded: chain D residue 146 LEU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 369 THR Chi-restraints excluded: chain D residue 398 LEU Chi-restraints excluded: chain D residue 402 MET Chi-restraints excluded: chain D residue 419 SER Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 169 MET Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 371 TYR Chi-restraints excluded: chain F residue 60 LEU Chi-restraints excluded: chain F residue 167 GLU Chi-restraints excluded: chain F residue 180 MET Chi-restraints excluded: chain F residue 359 ASP Chi-restraints excluded: chain F residue 420 ASN Chi-restraints excluded: chain F residue 452 LEU Chi-restraints excluded: chain F residue 473 VAL Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 136 LEU Chi-restraints excluded: chain G residue 339 TYR Chi-restraints excluded: chain H residue 31 ASN Chi-restraints excluded: chain H residue 111 HIS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 70 ILE Chi-restraints excluded: chain I residue 115 LEU Chi-restraints excluded: chain I residue 192 VAL Chi-restraints excluded: chain J residue 91 ILE Chi-restraints excluded: chain J residue 117 ASP Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 95 LEU Chi-restraints excluded: chain K residue 148 VAL Chi-restraints excluded: chain L residue 10 VAL Chi-restraints excluded: chain L residue 69 TYR Chi-restraints excluded: chain L residue 89 LEU Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain M residue 10 GLN Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 81 MET Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain O residue 96 LEU Chi-restraints excluded: chain P residue 73 CYS Chi-restraints excluded: chain P residue 156 MET Chi-restraints excluded: chain P residue 219 VAL Chi-restraints excluded: chain P residue 348 ASP Chi-restraints excluded: chain P residue 374 LYS Chi-restraints excluded: chain P residue 390 LEU Chi-restraints excluded: chain P residue 412 HIS Chi-restraints excluded: chain Q residue 74 CYS Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 179 PHE Chi-restraints excluded: chain Q residue 254 VAL Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 119 VAL Chi-restraints excluded: chain R residue 150 ASN Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 130 LEU Chi-restraints excluded: chain S residue 171 ASP Chi-restraints excluded: chain S residue 175 ILE Chi-restraints excluded: chain S residue 194 ASP Chi-restraints excluded: chain a residue 35 VAL Chi-restraints excluded: chain a residue 88 VAL Chi-restraints excluded: chain a residue 294 PHE Chi-restraints excluded: chain a residue 297 VAL Chi-restraints excluded: chain a residue 308 ASN Chi-restraints excluded: chain a residue 337 LEU Chi-restraints excluded: chain a residue 341 THR Chi-restraints excluded: chain a residue 372 HIS Chi-restraints excluded: chain a residue 405 VAL Chi-restraints excluded: chain a residue 406 MET Chi-restraints excluded: chain a residue 451 LEU Chi-restraints excluded: chain a residue 475 PHE Chi-restraints excluded: chain a residue 502 GLN Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 534 ASN Chi-restraints excluded: chain a residue 648 VAL Chi-restraints excluded: chain a residue 733 ILE Chi-restraints excluded: chain a residue 792 LEU Chi-restraints excluded: chain a residue 826 PHE Chi-restraints excluded: chain b residue 6 LEU Chi-restraints excluded: chain b residue 42 THR Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain b residue 116 GLU Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 154 CYS Chi-restraints excluded: chain b residue 195 ILE Chi-restraints excluded: chain c residue 288 ASN Chi-restraints excluded: chain c residue 304 SER Chi-restraints excluded: chain c residue 334 PHE Chi-restraints excluded: chain c residue 335 THR Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 379 VAL Chi-restraints excluded: chain c residue 410 ASP Chi-restraints excluded: chain c residue 432 ILE Chi-restraints excluded: chain c residue 439 MET Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 34 LEU Chi-restraints excluded: chain d residue 47 LEU Chi-restraints excluded: chain d residue 56 ASN Chi-restraints excluded: chain d residue 112 LEU Chi-restraints excluded: chain d residue 121 SER Chi-restraints excluded: chain d residue 149 GLU Chi-restraints excluded: chain d residue 174 ASP Chi-restraints excluded: chain d residue 180 ILE Chi-restraints excluded: chain d residue 189 TYR Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain e residue 36 VAL Chi-restraints excluded: chain e residue 44 THR Chi-restraints excluded: chain e residue 63 LEU Chi-restraints excluded: chain e residue 76 VAL Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 49 LYS Chi-restraints excluded: chain f residue 57 ASN Chi-restraints excluded: chain g residue 16 VAL Chi-restraints excluded: chain g residue 20 SER Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 143 LEU Chi-restraints excluded: chain h residue 16 VAL Chi-restraints excluded: chain h residue 20 SER Chi-restraints excluded: chain h residue 71 VAL Chi-restraints excluded: chain h residue 102 SER Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 98 SER Chi-restraints excluded: chain i residue 132 ILE Chi-restraints excluded: chain i residue 141 LEU Chi-restraints excluded: chain i residue 150 LEU Chi-restraints excluded: chain i residue 154 THR Chi-restraints excluded: chain j residue 16 VAL Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 55 SER Chi-restraints excluded: chain j residue 56 ILE Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 101 LEU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 65 ILE Chi-restraints excluded: chain k residue 153 SER Chi-restraints excluded: chain l residue 12 SER Chi-restraints excluded: chain l residue 39 THR Chi-restraints excluded: chain l residue 74 VAL Chi-restraints excluded: chain l residue 115 ASP Chi-restraints excluded: chain m residue 26 SER Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 118 VAL Chi-restraints excluded: chain m residue 141 LEU Chi-restraints excluded: chain m residue 150 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 37 SER Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 127 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 37 SER Chi-restraints excluded: chain o residue 56 ILE Chi-restraints excluded: chain o residue 79 SER Chi-restraints excluded: chain o residue 98 SER Chi-restraints excluded: chain o residue 140 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 315 THR Chi-restraints excluded: chain p residue 317 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 908 random chunks: chunk 572 optimal weight: 9.9990 chunk 767 optimal weight: 20.0000 chunk 220 optimal weight: 2.9990 chunk 664 optimal weight: 6.9990 chunk 106 optimal weight: 2.9990 chunk 200 optimal weight: 0.4980 chunk 721 optimal weight: 0.0870 chunk 301 optimal weight: 0.6980 chunk 740 optimal weight: 2.9990 chunk 91 optimal weight: 3.9990 chunk 132 optimal weight: 0.5980 overall best weight: 0.9760 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 159 ASN ** B 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 314 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 363 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 465 GLN H 46 GLN ** J 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 199 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 412 HIS Q 21 GLN ** S 117 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 162 GLN ** a 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 269 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 376 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 813 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 132 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 354 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 392 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 86 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 123 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4041 r_free = 0.4041 target = 0.156591 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3319 r_free = 0.3319 target = 0.104959 restraints weight = 132385.838| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3360 r_free = 0.3360 target = 0.107132 restraints weight = 70086.874| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.107939 restraints weight = 42386.425| |-----------------------------------------------------------------------------| r_work (final): 0.3318 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 moved from start: 0.6189 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 73286 Z= 0.262 Angle : 0.790 16.813 99023 Z= 0.398 Chirality : 0.046 0.366 11236 Planarity : 0.005 0.061 12672 Dihedral : 5.042 104.541 9938 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 18.47 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.12 % Favored : 96.86 % Rotamer: Outliers : 3.03 % Allowed : 25.29 % Favored : 71.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.74 % 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: -0.19 (0.09), residues: 9090 helix: 0.28 (0.07), residues: 5389 sheet: -1.06 (0.18), residues: 780 loop : -0.36 (0.12), residues: 2921 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP C 567 HIS 0.025 0.001 HIS P 412 PHE 0.046 0.002 PHE f 33 TYR 0.049 0.002 TYR a 593 ARG 0.016 0.001 ARG d 257 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33382.98 seconds wall clock time: 577 minutes 54.26 seconds (34674.26 seconds total)