Starting phenix.real_space_refine on Fri Mar 15 23:56:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzi_26912/03_2024/7uzi_26912_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzi_26912/03_2024/7uzi_26912.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzi_26912/03_2024/7uzi_26912.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzi_26912/03_2024/7uzi_26912.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzi_26912/03_2024/7uzi_26912_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uzi_26912/03_2024/7uzi_26912_updated.pdb" } resolution = 3.9 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= -0.003 sd= 1.222 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 391 5.16 5 C 45575 2.51 5 N 11974 2.21 5 O 13230 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 53": "OE1" <-> "OE2" Residue "A TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 283": "OE1" <-> "OE2" Residue "A GLU 286": "OE1" <-> "OE2" Residue "A GLU 324": "OE1" <-> "OE2" Residue "A TYR 328": "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 445": "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 PHE 547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 601": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 612": "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 TYR 153": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 252": "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 PHE 337": "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 GLU 401": "OE1" <-> "OE2" Residue "B PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 465": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 469": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 528": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 534": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 535": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 547": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 117": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 185": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 274": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 297": "OE1" <-> "OE2" 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 TYR 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 465": "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 PHE 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 78": "OD1" <-> "OD2" Residue "D ASP 117": "OD1" <-> "OD2" 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 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 287": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 330": "OD1" <-> "OD2" Residue "D GLU 342": "OE1" <-> "OE2" Residue "D TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 408": "OE1" <-> "OE2" Residue "D TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 503": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 504": "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 PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 150": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 239": "OE1" <-> "OE2" Residue "E PHE 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 283": "OE1" <-> "OE2" Residue "E PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 342": "OE1" <-> "OE2" Residue "E TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 374": "OE1" <-> "OE2" Residue "E TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 462": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 474": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 487": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 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 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 371": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 423": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 426": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 474": "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 GLU 180": "OE1" <-> "OE2" 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 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 264": "OE1" <-> "OE2" Residue "G PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 339": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 372": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 114": "OE1" <-> "OE2" 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 143": "OE1" <-> "OE2" Residue "H PHE 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 186": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 195": "OE1" <-> "OE2" Residue "H PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 55": "OE1" <-> "OE2" Residue "I TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 28": "OE1" <-> "OE2" 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 162": "OD1" <-> "OD2" Residue "J ASP 168": "OD1" <-> "OD2" Residue "J TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 216": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 172": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 224": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 13": "OD1" <-> "OD2" Residue "L PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 99": "OD1" <-> "OD2" Residue "L ASP 103": "OD1" <-> "OD2" Residue "L PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 52": "OE1" <-> "OE2" Residue "M PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 102": "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 TYR 203": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 231": "OD1" <-> "OD2" Residue "Q TYR 232": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 90": "OE1" <-> "OE2" Residue "R PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 232": "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 PHE 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 213": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 180": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 16": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 30": "OE1" <-> "OE2" Residue "a PHE 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 101": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 240": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" 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 ASP 409": "OD1" <-> "OD2" Residue "a GLU 427": "OE1" <-> "OE2" 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 517": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 558": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 563": "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 592": "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 15": "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 189": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 284": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 298": "OD1" <-> "OD2" Residue "c TYR 307": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 367": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 405": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 415": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 8": "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 PHE 164": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 174": "OD1" <-> "OD2" Residue "d PHE 221": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 270": "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 PHE 310": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 315": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 316": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 323": "OE1" <-> "OE2" Residue "e PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 33": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 52": "OE1" <-> "OE2" Residue "f TYR 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 76": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 84": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 10": "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 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 14": "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 PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 90": "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 "l PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 90": "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 ASP 82": "OD1" <-> "OD2" Residue "n PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 25": "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: 0.25s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 71172 Number of models: 1 Model: "" Number of chains: 37 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: "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: "T" Number of atoms: 1377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1377 Classifications: {'peptide': 170} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 163} Chain: "U" Number of atoms: 1377 Number of conformers: 1 Conformer: "" Number of residues, atoms: 170, 1377 Classifications: {'peptide': 170} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 163} 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: 32.32, per 1000 atoms: 0.45 Number of scatterers: 71172 At special positions: 0 Unit cell: (181.182, 187.795, 285.66, 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 391 16.00 P 2 15.00 O 13230 8.00 N 11974 7.00 C 45575 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: 21.60 Conformation dependent library (CDL) restraints added in 10.3 seconds 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16826 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 306 helices and 52 sheets defined 58.6% alpha, 9.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.42 Creating SS restraints... Processing helix chain 'A' and resid 106 through 113 removed outlier: 3.670A pdb=" N THR A 113 " --> pdb=" O ILE A 109 " (cutoff:3.500A) Processing helix chain 'A' and resid 232 through 237 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 Processing helix chain 'A' and resid 281 through 293 Proline residue: A 292 - end of helix Processing helix chain 'A' and resid 305 through 308 Processing helix chain 'A' and resid 320 through 340 removed outlier: 4.560A pdb=" N ILE A 327 " --> pdb=" O ARG A 323 " (cutoff:3.500A) removed outlier: 4.789A 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 376 through 388 removed outlier: 4.297A pdb=" N GLY A 379 " --> pdb=" O ALA A 376 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER A 384 " --> pdb=" O ARG A 381 " (cutoff:3.500A) removed outlier: 4.257A 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 428 Processing helix chain 'A' and resid 437 through 441 Processing helix chain 'A' and resid 458 through 468 removed outlier: 4.587A pdb=" N GLU A 463 " --> pdb=" O ARG A 459 " (cutoff:3.500A) removed outlier: 5.077A pdb=" N TYR A 464 " --> pdb=" O ALA A 460 " (cutoff:3.500A) Processing helix chain 'A' and resid 472 through 496 removed outlier: 3.961A pdb=" N GLU A 491 " --> pdb=" O GLU A 487 " (cutoff:3.500A) removed outlier: 3.800A 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: 6.400A pdb=" N GLU A 576 " --> pdb=" O GLU A 572 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N ILE A 577 " --> pdb=" O HIS A 573 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N LEU A 578 " --> pdb=" O MET A 574 " (cutoff:3.500A) removed outlier: 4.657A pdb=" N LYS A 585 " --> pdb=" O LEU A 581 " (cutoff:3.500A) removed outlier: 5.382A pdb=" N PHE A 586 " --> pdb=" O SER A 582 " (cutoff:3.500A) Processing helix chain 'A' and resid 594 through 614 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 340 removed outlier: 3.506A pdb=" N TYR B 328 " --> pdb=" O ALA B 325 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ILE B 331 " --> pdb=" O TYR B 328 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N LEU B 333 " --> pdb=" O GLY B 330 " (cutoff:3.500A) Processing helix chain 'B' and resid 351 through 364 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: 3.921A pdb=" N GLY B 379 " --> pdb=" O ALA B 376 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU B 382 " --> pdb=" O GLY B 379 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR B 386 " --> pdb=" O ALA B 383 " (cutoff:3.500A) removed outlier: 4.825A 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 removed outlier: 3.651A pdb=" N GLY B 427 " --> pdb=" O SER B 423 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 441 Processing helix chain 'B' and resid 456 through 468 removed outlier: 4.268A pdb=" N ARG B 459 " --> pdb=" O LYS B 456 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N ASP B 462 " --> pdb=" O ARG B 459 " (cutoff:3.500A) Processing helix chain 'B' and resid 472 through 496 removed outlier: 4.255A pdb=" N GLU B 487 " --> pdb=" O LEU B 483 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ILE B 492 " --> pdb=" O ASP B 488 " (cutoff:3.500A) removed outlier: 4.444A pdb=" N LEU B 495 " --> pdb=" O GLU B 491 " (cutoff:3.500A) Processing helix chain 'B' and resid 498 through 500 No H-bonds generated for 'chain 'B' and resid 498 through 500' Processing helix chain 'B' and resid 503 through 517 Processing helix chain 'B' and resid 534 through 558 Processing helix chain 'B' and resid 567 through 586 removed outlier: 6.534A pdb=" N GLU B 576 " --> pdb=" O GLU B 572 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ILE B 577 " --> pdb=" O HIS B 573 " (cutoff:3.500A) removed outlier: 4.865A pdb=" N LYS B 585 " --> pdb=" O LEU B 581 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N PHE B 586 " --> pdb=" O SER B 582 " (cutoff:3.500A) Processing helix chain 'B' and resid 594 through 615 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 339 removed outlier: 3.834A pdb=" N GLU C 324 " --> pdb=" O VAL C 320 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N ILE C 327 " --> pdb=" O ARG C 323 " (cutoff:3.500A) Processing helix chain 'C' and resid 351 through 364 Processing helix chain 'C' and resid 376 through 388 removed outlier: 4.190A pdb=" N GLY C 379 " --> pdb=" O ALA C 376 " (cutoff:3.500A) removed outlier: 5.211A 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: 3.678A pdb=" N ARG C 459 " --> pdb=" O LYS C 456 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ASP C 462 " --> pdb=" O ARG C 459 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N TYR C 465 " --> pdb=" O ASP C 462 " (cutoff:3.500A) Processing helix chain 'C' and resid 472 through 496 removed outlier: 3.716A pdb=" N GLU C 487 " --> pdb=" O LEU C 483 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LEU C 495 " --> pdb=" O GLU C 491 " (cutoff:3.500A) Processing helix chain 'C' and resid 498 through 500 No H-bonds generated for 'chain 'C' and resid 498 through 500' Processing helix chain 'C' and resid 503 through 518 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: 4.767A pdb=" N LYS C 585 " --> pdb=" O LEU C 581 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N PHE C 586 " --> pdb=" O SER C 582 " (cutoff:3.500A) Processing helix chain 'C' and resid 594 through 615 removed outlier: 3.632A pdb=" N LEU C 615 " --> pdb=" O ALA C 611 " (cutoff:3.500A) 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 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 254 through 256 No H-bonds generated for 'chain 'D' and resid 254 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: 3.938A 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: 4.088A pdb=" N TYR D 328 " --> pdb=" O GLY D 325 " (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 removed outlier: 3.718A pdb=" N ASN D 420 " --> pdb=" O ALA D 416 " (cutoff:3.500A) 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: 4.436A 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: 4.207A 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 269 through 286 Proline residue: E 275 - end of helix Processing helix chain 'E' and resid 300 through 314 removed outlier: 3.952A pdb=" N ALA E 306 " --> pdb=" O SER E 302 " (cutoff:3.500A) 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 325 through 335 removed outlier: 4.357A pdb=" N TYR E 328 " --> pdb=" O GLY E 325 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU E 331 " --> pdb=" O TYR E 328 " (cutoff:3.500A) 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 402 through 405 No H-bonds generated for 'chain 'E' and resid 402 through 405' Processing helix chain 'E' and resid 415 through 439 removed outlier: 3.657A pdb=" N VAL E 438 " --> pdb=" O ALA E 434 " (cutoff:3.500A) Processing helix chain 'E' and resid 446 through 461 Processing helix chain 'E' and resid 473 through 486 removed outlier: 4.294A 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 178 No H-bonds generated for 'chain 'F' and resid 175 through 178' Processing helix chain 'F' and resid 199 through 209 Processing helix chain 'F' and resid 238 through 250 removed outlier: 3.691A pdb=" N GLU F 249 " --> pdb=" O LYS F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 253 through 256 Processing helix chain 'F' and resid 269 through 287 Proline residue: F 275 - end of helix removed outlier: 3.559A pdb=" N ALA F 286 " --> pdb=" O GLU F 283 " (cutoff:3.500A) removed outlier: 3.944A pdb=" N TYR F 287 " --> pdb=" O PHE F 284 " (cutoff:3.500A) Processing helix chain 'F' and resid 300 through 313 removed outlier: 3.524A pdb=" N ALA F 306 " --> pdb=" O SER F 302 " (cutoff:3.500A) 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: 4.197A pdb=" N TYR F 328 " --> pdb=" O GLY F 325 " (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 Processing helix chain 'F' and resid 415 through 438 removed outlier: 3.941A 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: 4.430A 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 16 through 28 removed outlier: 3.630A pdb=" N LYS G 21 " --> pdb=" O GLN G 17 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ALA G 24 " --> pdb=" O GLU G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 48 through 79 removed outlier: 3.545A pdb=" N ALA G 59 " --> pdb=" O SER G 55 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 90 removed outlier: 4.470A 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: 3.692A pdb=" N ASN G 145 " --> pdb=" O SER G 141 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU G 146 " --> pdb=" O ALA G 142 " (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: 4.443A pdb=" N ILE G 198 " --> pdb=" O ASN G 195 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N TYR G 201 " --> pdb=" O ILE G 198 " (cutoff:3.500A) Processing helix chain 'G' and resid 231 through 243 removed outlier: 4.724A pdb=" N ASP G 235 " --> pdb=" O LYS G 232 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG G 238 " --> pdb=" O ASP G 235 " (cutoff:3.500A) Processing helix chain 'G' and resid 255 through 310 removed outlier: 3.809A 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: 6.074A pdb=" N HIS G 341 " --> pdb=" O GLU G 337 " (cutoff:3.500A) removed outlier: 6.800A 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 76 removed outlier: 3.599A pdb=" N THR H 75 " --> pdb=" O GLU H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 80 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: 3.561A pdb=" N LYS H 133 " --> pdb=" O GLU H 129 " (cutoff:3.500A) Processing helix chain 'H' and resid 176 through 220 removed outlier: 3.726A pdb=" N LEU H 220 " --> pdb=" O SER H 216 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 107 removed outlier: 3.982A pdb=" N LYS I 52 " --> pdb=" O THR I 48 " (cutoff:3.500A) removed outlier: 4.962A pdb=" N GLU I 65 " --> pdb=" O GLU I 61 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N GLN I 66 " --> pdb=" O LYS I 62 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N GLN I 78 " --> pdb=" O ASN I 74 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N LYS I 107 " --> pdb=" O SER I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 109 through 126 removed outlier: 3.517A 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: 4.223A pdb=" N ILE I 152 " --> pdb=" O GLN I 149 " (cutoff:3.500A) Proline residue: I 153 - end of helix removed outlier: 3.569A pdb=" N ILE I 157 " --> pdb=" O MET I 154 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N THR I 159 " --> pdb=" O LYS I 156 " (cutoff:3.500A) Processing helix chain 'I' and resid 169 through 171 No H-bonds generated for 'chain 'I' and resid 169 through 171' Processing helix chain 'I' and resid 196 through 215 Proline residue: I 209 - end of helix Processing helix chain 'J' and resid 5 through 107 removed outlier: 3.577A pdb=" N GLY J 43 " --> pdb=" O ASN J 39 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS J 52 " --> pdb=" O THR J 48 " (cutoff:3.500A) removed outlier: 4.262A 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: 3.508A pdb=" N LYS J 145 " --> pdb=" O PRO J 142 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ILE J 152 " --> pdb=" O GLN J 149 " (cutoff:3.500A) Proline residue: J 153 - end of helix removed outlier: 3.714A pdb=" N ILE J 157 " --> pdb=" O MET J 154 " (cutoff:3.500A) Processing helix chain 'J' and resid 196 through 215 removed outlier: 3.568A pdb=" N GLN J 206 " --> pdb=" O LEU J 202 " (cutoff:3.500A) Proline residue: J 209 - end of helix Processing helix chain 'K' and resid 5 through 107 removed outlier: 4.566A pdb=" N ALA K 17 " --> pdb=" O LYS K 13 " (cutoff:3.500A) removed outlier: 4.594A pdb=" N PHE K 18 " --> pdb=" O HIS K 14 " (cutoff:3.500A) removed outlier: 4.236A pdb=" N ILE K 19 " --> pdb=" O MET K 15 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU K 20 " --> pdb=" O MET K 16 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 127 removed outlier: 3.527A 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: 4.334A pdb=" N ILE K 152 " --> pdb=" O GLN K 149 " (cutoff:3.500A) Proline residue: K 153 - end of helix removed outlier: 3.557A 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 104 through 108 Processing helix chain 'M' and resid 6 through 103 removed outlier: 3.610A pdb=" N LYS M 37 " --> pdb=" O LEU M 33 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N ALA M 61 " --> pdb=" O ALA M 57 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ALA M 62 " --> pdb=" O LYS M 58 " (cutoff:3.500A) removed outlier: 3.682A pdb=" N SER M 65 " --> pdb=" O ALA M 61 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N HIS M 66 " --> pdb=" O ALA M 62 " (cutoff:3.500A) removed outlier: 4.908A pdb=" N GLY M 67 " --> pdb=" O LEU M 63 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N SER M 68 " --> pdb=" O GLY M 64 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N ASP M 93 " --> pdb=" O GLU M 89 " (cutoff:3.500A) removed outlier: 5.798A pdb=" N GLU M 94 " --> pdb=" O GLN M 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 4 through 89 removed outlier: 4.184A pdb=" N VAL N 22 " --> pdb=" O ALA N 18 " (cutoff:3.500A) removed outlier: 3.820A 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: 3.512A pdb=" N ILE O 8 " --> pdb=" O SER O 5 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N GLN O 9 " --> pdb=" O GLN O 6 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU O 12 " --> pdb=" O GLN O 9 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ARG O 17 " --> pdb=" O ALA O 14 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLU O 39 " --> pdb=" O ALA O 36 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N ILE O 44 " --> pdb=" O GLN O 41 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LYS O 56 " --> pdb=" O LYS O 53 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N HIS O 66 " --> pdb=" O LEU O 63 " (cutoff:3.500A) removed outlier: 4.193A pdb=" N GLY O 67 " --> pdb=" O GLY O 64 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET O 81 " --> pdb=" O GLN O 78 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N ARG O 92 " --> pdb=" O GLU O 89 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N ASP O 93 " --> pdb=" O GLN O 90 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU O 96 " --> pdb=" O ASP O 93 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU O 99 " --> pdb=" O LEU O 96 " (cutoff:3.500A) Processing helix chain 'Q' and resid 15 through 36 Processing helix chain 'Q' and resid 43 through 57 removed outlier: 5.046A pdb=" N ASP Q 51 " --> pdb=" O GLU Q 47 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N VAL Q 52 " --> pdb=" O ASP Q 48 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N TRP Q 55 " --> pdb=" O ASP Q 51 " (cutoff:3.500A) removed outlier: 3.992A 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 101 Proline residue: Q 100 - end of helix Processing helix chain 'Q' and resid 105 through 116 Processing helix chain 'Q' and resid 125 through 142 removed outlier: 3.650A pdb=" N LEU Q 140 " --> pdb=" O LEU Q 136 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N LYS Q 141 " --> pdb=" O THR Q 137 " (cutoff:3.500A) removed outlier: 4.664A 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: 3.508A pdb=" N LEU Q 249 " --> pdb=" O LYS Q 245 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N SER Q 250 " --> pdb=" O LEU Q 246 " (cutoff:3.500A) removed outlier: 4.416A 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: 3.557A pdb=" N TYR R 49 " --> pdb=" O ILE R 45 " (cutoff:3.500A) removed outlier: 4.940A pdb=" N ASP R 51 " --> pdb=" O GLU R 47 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N VAL R 52 " --> pdb=" O ASP R 48 " (cutoff:3.500A) removed outlier: 5.078A pdb=" N TRP R 55 " --> pdb=" O ASP R 51 " (cutoff:3.500A) removed outlier: 3.979A 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 101 Proline residue: R 100 - end of helix Processing helix chain 'R' and resid 105 through 116 Processing helix chain 'R' and resid 121 through 123 No H-bonds generated for 'chain 'R' and resid 121 through 123' 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: 3.510A pdb=" N TYR R 232 " --> pdb=" O THR R 228 " (cutoff:3.500A) Processing helix chain 'R' and resid 240 through 251 removed outlier: 3.677A 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: 4.902A pdb=" N ASP S 51 " --> pdb=" O GLU S 47 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N VAL S 52 " --> pdb=" O ASP S 48 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TRP S 55 " --> pdb=" O ASP S 51 " (cutoff:3.500A) removed outlier: 4.051A 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 98 Processing helix chain 'S' and resid 105 through 116 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: 3.757A pdb=" N SER S 251 " --> pdb=" O SER S 247 " (cutoff:3.500A) Processing helix chain 'S' and resid 257 through 271 removed outlier: 3.724A pdb=" N ASN S 270 " --> pdb=" O ILE S 266 " (cutoff:3.500A) Processing helix chain 'T' and resid 64 through 71 Processing helix chain 'T' and resid 96 through 105 removed outlier: 4.446A pdb=" N SER T 105 " --> pdb=" O ARG T 101 " (cutoff:3.500A) Processing helix chain 'U' and resid 64 through 71 Processing helix chain 'U' and resid 96 through 103 Processing helix chain 'a' and resid 19 through 32 removed outlier: 4.528A pdb=" N TYR a 23 " --> pdb=" O SER a 19 " (cutoff:3.500A) removed outlier: 5.319A 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 93 through 137 removed outlier: 3.539A pdb=" N GLU a 105 " --> pdb=" O GLU a 102 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N GLU a 107 " --> pdb=" O ILE a 104 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ASN a 112 " --> pdb=" O LYS a 109 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLU a 116 " --> pdb=" O THR a 113 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N LEU a 118 " --> pdb=" O GLN a 115 " (cutoff:3.500A) removed outlier: 3.781A 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: 3.796A pdb=" N GLU a 184 " --> pdb=" O PRO a 181 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ARG a 185 " --> pdb=" O THR a 182 " (cutoff:3.500A) removed outlier: 3.688A 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: 3.541A pdb=" N ASP a 266 " --> pdb=" O ASN a 262 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS a 288 " --> pdb=" O GLN a 284 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ASN a 289 " --> pdb=" O ALA a 285 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ARG a 291 " --> pdb=" O ALA a 287 " (cutoff:3.500A) removed outlier: 4.682A pdb=" N VAL a 292 " --> pdb=" O LYS a 288 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LEU a 309 " --> pdb=" O HIS a 305 " (cutoff:3.500A) Processing helix chain 'a' and resid 327 through 342 removed outlier: 3.746A pdb=" N LEU a 330 " --> pdb=" O VAL a 327 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N ASP a 331 " --> pdb=" O THR a 328 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ILE a 333 " --> pdb=" O LEU a 330 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG a 339 " --> pdb=" O ALA a 336 " (cutoff:3.500A) Processing helix chain 'a' and resid 372 through 381 removed outlier: 3.652A pdb=" N TYR a 381 " --> pdb=" O ILE a 377 " (cutoff:3.500A) Processing helix chain 'a' and resid 392 through 406 removed outlier: 4.183A 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: 4.437A 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 486 Processing helix chain 'a' and resid 491 through 498 Processing helix chain 'a' and resid 521 through 524 Processing helix chain 'a' and resid 529 through 562 removed outlier: 3.504A pdb=" N LYS a 539 " --> pdb=" O SER a 535 " (cutoff:3.500A) Processing helix chain 'a' and resid 566 through 571 Processing helix chain 'a' and resid 573 through 597 removed outlier: 3.544A pdb=" N LEU a 583 " --> pdb=" O PHE a 579 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N TYR a 586 " --> pdb=" O SER a 582 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N TRP a 595 " --> pdb=" O ILE a 591 " (cutoff:3.500A) Processing helix chain 'a' and resid 600 through 603 No H-bonds generated for 'chain 'a' and resid 600 through 603' Processing helix chain 'a' and resid 609 through 617 removed outlier: 3.540A pdb=" N MET a 616 " --> pdb=" O HIS a 612 " (cutoff:3.500A) Processing helix chain 'a' and resid 633 through 652 removed outlier: 3.552A pdb=" N CYS a 647 " --> pdb=" O VAL a 643 " (cutoff:3.500A) removed outlier: 3.829A 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: 4.188A pdb=" N ILE a 733 " --> pdb=" O CYS a 729 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N THR a 736 " --> pdb=" O CYS a 732 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N TYR a 739 " --> pdb=" O ASN a 735 " (cutoff:3.500A) removed outlier: 4.403A pdb=" N LEU a 740 " --> pdb=" O THR a 736 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N ARG a 741 " --> pdb=" O ALA a 737 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU a 742 " --> pdb=" O SER a 738 " (cutoff:3.500A) removed outlier: 4.286A 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: 3.511A pdb=" N PHE a 777 " --> pdb=" O GLY a 773 " (cutoff:3.500A) removed outlier: 4.042A 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 31 through 33 No H-bonds generated for 'chain 'b' and resid 31 through 33' Processing helix chain 'b' and resid 37 through 43 Processing helix chain 'b' and resid 46 through 80 removed outlier: 3.612A pdb=" N SER b 61 " --> pdb=" O ALA b 57 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N SER b 75 " --> pdb=" O ILE b 71 " (cutoff:3.500A) Processing helix chain 'b' and resid 84 through 113 removed outlier: 3.935A pdb=" N THR b 88 " --> pdb=" O ARG b 85 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASN b 90 " --> pdb=" O LYS b 87 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N LEU b 91 " --> pdb=" O THR b 88 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ILE b 106 " --> pdb=" O TYR b 103 " (cutoff:3.500A) Processing helix chain 'b' and resid 123 through 168 removed outlier: 5.824A pdb=" N HIS b 128 " --> pdb=" O LYS b 124 " (cutoff:3.500A) removed outlier: 8.223A pdb=" N ARG b 129 " --> pdb=" O ALA b 125 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ASN b 130 " --> pdb=" O ILE b 126 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLN b 168 " --> pdb=" O LEU b 164 " (cutoff:3.500A) Processing helix chain 'b' and resid 170 through 198 removed outlier: 3.534A pdb=" N VAL b 174 " --> pdb=" O SER b 171 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LEU b 177 " --> pdb=" O VAL b 174 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE b 178 " --> pdb=" O LYS b 175 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ALA b 185 " --> pdb=" O PHE b 182 " (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 372 through 374 No H-bonds generated for 'chain 'c' and resid 372 through 374' Processing helix chain 'c' and resid 417 through 441 Processing helix chain 'd' and resid 5 through 26 removed outlier: 4.880A pdb=" N ASN d 10 " --> pdb=" O GLU d 6 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N VAL d 11 " --> pdb=" O LEU d 7 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N ASP d 12 " --> pdb=" O TYR d 8 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N TYR d 15 " --> pdb=" O VAL d 11 " (cutoff:3.500A) removed outlier: 5.508A pdb=" N LEU d 16 " --> pdb=" O ASP d 12 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N GLY d 26 " --> pdb=" O GLY d 22 " (cutoff:3.500A) Processing helix chain 'd' and resid 30 through 38 removed outlier: 4.065A pdb=" N GLN d 38 " --> pdb=" O LEU d 34 " (cutoff:3.500A) Processing helix chain 'd' and resid 42 through 51 removed outlier: 4.027A 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: 4.168A pdb=" N SER d 103 " --> pdb=" O PHE d 99 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N TYR d 104 " --> pdb=" O ILE d 100 " (cutoff:3.500A) removed outlier: 3.849A 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 165 removed outlier: 4.171A pdb=" N ALA d 162 " --> pdb=" O PRO d 159 " (cutoff:3.500A) Processing helix chain 'd' and resid 170 through 175 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: 3.840A 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: 3.815A pdb=" N PHE d 306 " --> pdb=" O ASN d 302 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N LEU d 307 " --> pdb=" O LYS d 303 " (cutoff:3.500A) Processing helix chain 'd' and resid 312 through 337 removed outlier: 3.573A pdb=" N VAL d 330 " --> pdb=" O ARG d 327 " (cutoff:3.500A) Processing helix chain 'd' and resid 341 through 346 removed outlier: 5.579A pdb=" N ASP d 345 " --> pdb=" O ALA d 342 " (cutoff:3.500A) Processing helix chain 'e' and resid 5 through 27 Proline residue: e 9 - end of helix Proline residue: e 25 - end of helix Processing helix chain 'e' and resid 33 through 59 Processing helix chain 'e' and resid 70 through 77 removed outlier: 4.042A 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 40 No H-bonds generated for 'chain 'f' and resid 38 through 40' Processing helix chain 'f' and resid 48 through 50 No H-bonds generated for 'chain 'f' and resid 48 through 50' Processing helix chain 'f' and resid 55 through 89 removed outlier: 4.084A pdb=" N ARG f 88 " --> pdb=" O PHE f 84 " (cutoff:3.500A) Processing helix chain 'g' and resid 11 through 47 removed outlier: 3.643A pdb=" N PHE g 14 " --> pdb=" O SER g 11 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N PHE g 25 " --> pdb=" O ALA g 22 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N SER g 26 " --> pdb=" O MET g 23 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N MET g 28 " --> pdb=" O PHE g 25 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LYS g 36 " --> pdb=" O GLY g 33 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N GLY g 38 " --> pdb=" O ALA g 35 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SER g 45 " --> pdb=" O ALA g 42 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL g 46 " --> pdb=" O ALA g 43 " (cutoff:3.500A) Processing helix chain 'g' and resid 49 through 79 removed outlier: 3.902A pdb=" N ILE g 52 " --> pdb=" O PRO g 49 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N MET g 53 " --> pdb=" O GLU g 50 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ILE g 56 " --> pdb=" O MET g 53 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ILE g 57 " --> pdb=" O LYS g 54 " (cutoff:3.500A) Proline residue: g 58 - end of helix removed outlier: 3.511A pdb=" N VAL g 71 " --> pdb=" O TYR g 68 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ASN g 78 " --> pdb=" O LEU g 75 " (cutoff:3.500A) Processing helix chain 'g' and resid 86 through 123 removed outlier: 3.946A pdb=" N ARG g 119 " --> pdb=" O ASP g 115 " (cutoff:3.500A) Processing helix chain 'g' and resid 125 through 154 removed outlier: 4.386A pdb=" N VAL g 129 " --> pdb=" O ARG g 126 " (cutoff:3.500A) removed outlier: 4.063A pdb=" N VAL g 148 " --> pdb=" O GLY g 145 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU g 152 " --> pdb=" O ALA g 149 " (cutoff:3.500A) Processing helix chain 'h' and resid 12 through 47 removed outlier: 3.563A pdb=" N SER h 26 " --> pdb=" O ALA h 22 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N MET h 47 " --> pdb=" O ALA h 43 " (cutoff:3.500A) Processing helix chain 'h' and resid 49 through 51 No H-bonds generated for 'chain 'h' and resid 49 through 51' Processing helix chain 'h' and resid 54 through 79 removed outlier: 4.201A pdb=" N ILE h 57 " --> pdb=" O LYS h 54 " (cutoff:3.500A) Proline residue: h 58 - end of helix removed outlier: 3.833A pdb=" N ASN h 78 " --> pdb=" O LEU h 75 " (cutoff:3.500A) Processing helix chain 'h' and resid 86 through 123 removed outlier: 3.676A pdb=" N GLN h 123 " --> pdb=" O ARG h 119 " (cutoff:3.500A) Processing helix chain 'h' and resid 125 through 154 removed outlier: 3.740A pdb=" N VAL h 129 " --> pdb=" O ARG h 126 " (cutoff:3.500A) removed outlier: 4.599A pdb=" N VAL h 140 " --> pdb=" O PHE h 137 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU h 152 " --> pdb=" O ALA h 149 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER h 153 " --> pdb=" O LEU h 150 " (cutoff:3.500A) Processing helix chain 'i' and resid 13 through 47 removed outlier: 3.790A pdb=" N SER i 26 " --> pdb=" O ALA i 22 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N VAL i 46 " --> pdb=" O ALA i 42 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N MET i 47 " --> pdb=" O ALA i 43 " (cutoff:3.500A) Processing helix chain 'i' and resid 51 through 55 Processing helix chain 'i' and resid 57 through 79 Processing helix chain 'i' and resid 86 through 123 Processing helix chain 'i' and resid 125 through 154 removed outlier: 3.974A pdb=" N VAL i 129 " --> pdb=" O ARG i 126 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N VAL i 140 " --> pdb=" O PHE i 137 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL i 148 " --> pdb=" O GLY i 145 " (cutoff:3.500A) Processing helix chain 'j' and resid 12 through 46 removed outlier: 3.510A pdb=" N SER j 26 " --> pdb=" O ALA j 22 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N VAL j 46 " --> pdb=" O ALA j 42 " (cutoff:3.500A) Processing helix chain 'j' and resid 49 through 55 removed outlier: 4.251A pdb=" N MET j 53 " --> pdb=" O GLU j 50 " (cutoff:3.500A) Processing helix chain 'j' and resid 57 through 79 Processing helix chain 'j' and resid 86 through 123 removed outlier: 4.086A pdb=" N GLN j 123 " --> pdb=" O ARG j 119 " (cutoff:3.500A) Processing helix chain 'j' and resid 125 through 154 removed outlier: 4.454A pdb=" N VAL j 140 " --> pdb=" O PHE j 137 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N VAL j 148 " --> pdb=" O GLY j 145 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU j 152 " --> pdb=" O ALA j 149 " (cutoff:3.500A) Processing helix chain 'k' and resid 9 through 45 removed outlier: 4.547A pdb=" N SER k 12 " --> pdb=" O GLU k 9 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N PHE k 14 " --> pdb=" O SER k 11 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N PHE k 25 " --> pdb=" O ALA k 22 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLY k 33 " --> pdb=" O ALA k 30 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N LYS k 36 " --> pdb=" O GLY k 33 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER k 45 " --> pdb=" O ALA k 42 " (cutoff:3.500A) Processing helix chain 'k' and resid 49 through 79 removed outlier: 5.057A pdb=" N MET k 53 " --> pdb=" O GLU k 50 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ILE k 56 " --> pdb=" O MET k 53 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N ILE k 57 " --> pdb=" O LYS k 54 " (cutoff:3.500A) Proline residue: k 58 - end of helix removed outlier: 3.585A pdb=" N ASN k 78 " --> pdb=" O LEU k 75 " (cutoff:3.500A) Processing helix chain 'k' and resid 86 through 123 removed outlier: 3.557A pdb=" N VAL k 118 " --> pdb=" O GLY k 114 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLN k 123 " --> pdb=" O ARG k 119 " (cutoff:3.500A) Processing helix chain 'k' and resid 125 through 154 removed outlier: 3.620A pdb=" N VAL k 129 " --> pdb=" O ARG k 126 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET k 131 " --> pdb=" O PHE k 128 " (cutoff:3.500A) removed outlier: 4.600A pdb=" N VAL k 140 " --> pdb=" O PHE k 137 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU k 152 " --> pdb=" O ALA k 149 " (cutoff:3.500A) Processing helix chain 'l' and resid 9 through 47 removed outlier: 4.112A pdb=" N SER l 12 " --> pdb=" O GLU l 9 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N PHE l 14 " --> pdb=" O SER l 11 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N SER l 20 " --> pdb=" O MET l 17 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N VAL l 24 " --> pdb=" O SER l 21 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N PHE l 25 " --> pdb=" O ALA l 22 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N GLY l 33 " --> pdb=" O ALA l 30 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LYS l 36 " --> pdb=" O GLY l 33 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N VAL l 46 " --> pdb=" O ALA l 43 " (cutoff:3.500A) Processing helix chain 'l' and resid 49 through 55 removed outlier: 4.175A pdb=" N MET l 53 " --> pdb=" O GLU l 50 " (cutoff:3.500A) Processing helix chain 'l' and resid 57 through 79 Processing helix chain 'l' and resid 86 through 123 removed outlier: 4.177A pdb=" N VAL l 118 " --> pdb=" O GLY l 114 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N GLN l 123 " --> pdb=" O ARG l 119 " (cutoff:3.500A) Processing helix chain 'l' and resid 125 through 153 removed outlier: 3.864A pdb=" N VAL l 129 " --> pdb=" O ARG l 126 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N VAL l 140 " --> pdb=" O PHE l 137 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N VAL l 148 " --> pdb=" O GLY l 145 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU l 152 " --> pdb=" O ALA l 149 " (cutoff:3.500A) Processing helix chain 'm' and resid 9 through 47 removed outlier: 4.248A pdb=" N SER m 12 " --> pdb=" O GLU m 9 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N PHE m 14 " --> pdb=" O SER m 11 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N MET m 17 " --> pdb=" O PHE m 14 " (cutoff:3.500A) removed outlier: 4.788A pdb=" N PHE m 25 " --> pdb=" O ALA m 22 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LYS m 36 " --> pdb=" O GLY m 33 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLY m 38 " --> pdb=" O ALA m 35 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL m 46 " --> pdb=" O ALA m 43 " (cutoff:3.500A) Processing helix chain 'm' and resid 51 through 79 removed outlier: 3.845A pdb=" N ILE m 56 " --> pdb=" O MET m 53 " (cutoff:3.500A) Proline residue: m 58 - end of helix removed outlier: 3.801A pdb=" N ILE m 64 " --> pdb=" O MET m 61 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE m 76 " --> pdb=" O ALA m 73 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ASN m 78 " --> pdb=" O LEU m 75 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 123 removed outlier: 4.361A pdb=" N VAL m 118 " --> pdb=" O GLY m 114 " (cutoff:3.500A) Processing helix chain 'm' and resid 125 through 154 removed outlier: 3.877A pdb=" N VAL m 129 " --> pdb=" O ARG m 126 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N VAL m 140 " --> pdb=" O PHE m 137 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL m 148 " --> pdb=" O GLY m 145 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LEU m 152 " --> pdb=" O ALA m 149 " (cutoff:3.500A) Processing helix chain 'n' and resid 9 through 45 removed outlier: 4.230A pdb=" N SER n 12 " --> pdb=" O GLU n 9 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHE n 14 " --> pdb=" O SER n 11 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N PHE n 25 " --> pdb=" O ALA n 22 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA n 31 " --> pdb=" O MET n 28 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLY n 33 " --> pdb=" O ALA n 30 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LYS n 36 " --> pdb=" O GLY n 33 " (cutoff:3.500A) Processing helix chain 'n' and resid 49 through 55 removed outlier: 4.151A pdb=" N MET n 53 " --> pdb=" O GLU n 50 " (cutoff:3.500A) Processing helix chain 'n' and resid 57 through 79 Processing helix chain 'n' and resid 86 through 123 Processing helix chain 'n' and resid 125 through 154 removed outlier: 3.824A pdb=" N VAL n 129 " --> pdb=" O ARG n 126 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ILE n 132 " --> pdb=" O VAL n 129 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N VAL n 140 " --> pdb=" O PHE n 137 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL n 148 " --> pdb=" O GLY n 145 " (cutoff:3.500A) Processing helix chain 'o' and resid 9 through 47 removed outlier: 4.259A pdb=" N SER o 12 " --> pdb=" O GLU o 9 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N PHE o 14 " --> pdb=" O SER o 11 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER o 20 " --> pdb=" O MET o 17 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N VAL o 24 " --> pdb=" O SER o 21 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N PHE o 25 " --> pdb=" O ALA o 22 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY o 33 " --> pdb=" O ALA o 30 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N VAL o 46 " --> pdb=" O ALA o 43 " (cutoff:3.500A) Processing helix chain 'o' and resid 49 through 79 removed outlier: 3.760A pdb=" N ILE o 52 " --> pdb=" O PRO o 49 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N MET o 53 " --> pdb=" O GLU o 50 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N ILE o 56 " --> pdb=" O MET o 53 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ILE o 57 " --> pdb=" O LYS o 54 " (cutoff:3.500A) Proline residue: o 58 - end of helix removed outlier: 3.629A pdb=" N VAL o 71 " --> pdb=" O TYR o 68 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ASN o 78 " --> pdb=" O LEU o 75 " (cutoff:3.500A) Processing helix chain 'o' and resid 86 through 123 removed outlier: 3.727A pdb=" N VAL o 118 " --> pdb=" O GLY o 114 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN o 123 " --> pdb=" O ARG o 119 " (cutoff:3.500A) Processing helix chain 'o' and resid 125 through 154 removed outlier: 3.782A pdb=" N VAL o 129 " --> pdb=" O ARG o 126 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE o 134 " --> pdb=" O MET o 131 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N VAL o 140 " --> pdb=" O PHE o 137 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N LEU o 152 " --> pdb=" O ALA o 149 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N THR o 154 " --> pdb=" O ILE o 151 " (cutoff:3.500A) Processing helix chain 'p' and resid 303 through 330 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: 6.477A pdb=" N THR A 30 " --> pdb=" O HIS A 22 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N VAL A 24 " --> pdb=" O VAL A 28 " (cutoff:3.500A) removed outlier: 6.737A pdb=" N VAL A 28 " --> pdb=" O VAL A 24 " (cutoff:3.500A) removed outlier: 5.883A pdb=" N GLN A 65 " --> pdb=" O ILE A 54 " (cutoff:3.500A) removed outlier: 5.510A 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: 4.205A pdb=" N GLY A 154 " --> pdb=" O ILE A 166 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 146 through 148 removed outlier: 6.724A pdb=" N GLU A 193 " --> pdb=" O THR A 177 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 219 through 221 removed outlier: 3.611A pdb=" N GLU A 219 " --> pdb=" O LYS A 393 " (cutoff:3.500A) removed outlier: 4.418A pdb=" N ARG A 391 " --> pdb=" O LEU A 221 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA A 310 " --> pdb=" O ILE A 272 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'A' and resid 406 through 410 removed outlier: 3.602A pdb=" N ILE A 248 " --> pdb=" O GLY A 408 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL A 431 " --> pdb=" O ALA A 247 " (cutoff:3.500A) removed outlier: 8.698A pdb=" N TRP A 433 " --> pdb=" O PRO A 249 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'A' and resid 295 through 298 Processing sheet with id= H, first strand: chain 'B' and resid 18 through 20 removed outlier: 6.777A pdb=" N THR B 63 " --> pdb=" O ILE B 55 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N CYS B 32 " --> pdb=" O VAL B 21 " (cutoff:3.500A) removed outlier: 5.582A 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 90 Processing sheet with id= J, first strand: chain 'B' and resid 98 through 100 removed outlier: 9.140A pdb=" N PHE B 99 " --> pdb=" O THR B 309 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N LEU B 311 " --> pdb=" O PHE B 99 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N ILE B 272 " --> pdb=" O ALA B 310 " (cutoff:3.500A) removed outlier: 7.465A pdb=" N VAL B 312 " --> pdb=" O ILE B 272 " (cutoff:3.500A) removed outlier: 6.063A pdb=" N TYR B 274 " --> pdb=" O VAL B 312 " (cutoff:3.500A) removed outlier: 7.730A pdb=" N ASN B 314 " --> pdb=" O TYR B 274 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N GLY B 276 " --> pdb=" O ASN B 314 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL B 271 " --> pdb=" O HIS B 343 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N SER B 403 " --> pdb=" O VAL B 344 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N MET B 346 " --> pdb=" O SER B 403 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N SER B 405 " --> pdb=" O MET B 346 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N ALA B 348 " --> pdb=" O SER B 405 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N VAL B 407 " --> pdb=" O ALA B 348 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'B' and resid 183 through 185 removed outlier: 7.289A pdb=" N ILE B 166 " --> pdb=" O TYR B 153 " (cutoff:3.500A) removed outlier: 4.552A pdb=" N ILE B 155 " --> pdb=" O HIS B 164 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N HIS B 164 " --> pdb=" O ILE B 155 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'B' and resid 146 through 148 removed outlier: 6.471A pdb=" N GLU B 193 " --> pdb=" O THR B 177 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N ILE B 179 " --> pdb=" O VAL B 191 " (cutoff:3.500A) removed outlier: 7.878A pdb=" N VAL B 191 " --> pdb=" O ILE B 179 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N LEU B 203 " --> pdb=" O VAL B 191 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N GLU B 193 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N GLU B 201 " --> pdb=" O GLU B 193 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N GLU B 195 " --> pdb=" O VAL B 199 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N VAL B 199 " --> pdb=" O GLU B 195 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'B' and resid 219 through 221 removed outlier: 4.290A pdb=" N ARG B 391 " --> pdb=" O LEU B 221 " (cutoff:3.500A) 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: 6.563A pdb=" N THR C 30 " --> pdb=" O HIS C 22 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL C 24 " --> pdb=" O VAL C 28 " (cutoff:3.500A) removed outlier: 7.070A 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: 5.812A pdb=" N GLN C 65 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N ILE C 54 " --> pdb=" O GLN C 65 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N GLU C 41 " --> pdb=" O ILE C 54 " (cutoff:3.500A) removed outlier: 5.771A pdb=" N LYS C 84 " --> pdb=" O LEU C 42 " (cutoff:3.500A) removed outlier: 7.339A pdb=" N ARG C 44 " --> pdb=" O THR C 82 " (cutoff:3.500A) removed outlier: 7.550A 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 91 Processing sheet with id= Q, first strand: chain 'C' and resid 183 through 186 removed outlier: 6.986A pdb=" N ILE C 166 " --> pdb=" O TYR C 153 " (cutoff:3.500A) removed outlier: 4.497A pdb=" N ILE C 155 " --> pdb=" O HIS C 164 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N HIS C 164 " --> pdb=" O ILE C 155 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'C' and resid 146 through 148 removed outlier: 6.444A pdb=" N GLU C 193 " --> pdb=" O THR C 177 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'C' and resid 219 through 221 removed outlier: 4.158A pdb=" N ARG C 391 " --> pdb=" O LEU C 221 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'C' and resid 246 through 248 removed outlier: 6.706A pdb=" N VAL C 431 " --> pdb=" O ALA C 247 " (cutoff:3.500A) No H-bonds generated for sheet with id= T Processing sheet with id= U, first strand: chain 'C' and resid 309 through 313 removed outlier: 6.591A pdb=" N ILE C 272 " --> pdb=" O ALA C 310 " (cutoff:3.500A) removed outlier: 7.782A pdb=" N VAL C 312 " --> pdb=" O ILE C 272 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N TYR C 274 " --> pdb=" O VAL C 312 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL C 271 " --> pdb=" O HIS C 343 " (cutoff:3.500A) removed outlier: 5.915A pdb=" N SER C 403 " --> pdb=" O VAL C 344 " (cutoff:3.500A) removed outlier: 7.079A pdb=" N MET C 346 " --> pdb=" O SER C 403 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N SER C 405 " --> pdb=" O MET C 346 " (cutoff:3.500A) removed outlier: 7.712A pdb=" N ALA C 348 " --> pdb=" O SER C 405 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N VAL C 407 " --> pdb=" O ALA C 348 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'C' and resid 295 through 298 Processing sheet with id= W, first strand: chain 'D' and resid 50 through 54 removed outlier: 6.535A pdb=" N ILE D 59 " --> pdb=" O SER D 51 " (cutoff:3.500A) removed outlier: 4.546A pdb=" N VAL D 53 " --> pdb=" O LEU D 57 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N LEU D 57 " --> pdb=" O VAL D 53 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N GLN D 97 " --> pdb=" O VAL D 86 " (cutoff:3.500A) removed outlier: 5.286A pdb=" N VAL D 86 " --> pdb=" O GLN D 97 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'D' and resid 120 through 123 Processing sheet with id= Y, first strand: chain 'D' and resid 130 through 133 removed outlier: 3.830A pdb=" N ARG D 130 " --> pdb=" O VAL D 257 " (cutoff:3.500A) removed outlier: 8.446A pdb=" N CYS D 258 " --> pdb=" O PHE D 227 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N ILE D 229 " --> pdb=" O CYS D 258 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N PHE D 260 " --> pdb=" O ILE D 229 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N PHE D 231 " --> pdb=" O PHE D 260 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N HIS D 292 " --> pdb=" O ALA D 228 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N VAL D 230 " --> pdb=" O HIS D 292 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N LEU D 294 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N ALA D 232 " --> pdb=" O LEU D 294 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N ILE D 296 " --> pdb=" O ALA D 232 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N SER D 347 " --> pdb=" O VAL D 293 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N VAL D 295 " --> pdb=" O SER D 347 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N THR D 349 " --> pdb=" O VAL D 295 " (cutoff:3.500A) removed outlier: 7.872A pdb=" N LEU D 297 " --> pdb=" O THR D 349 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N ILE D 351 " --> pdb=" O LEU D 297 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'D' and resid 191 through 193 Processing sheet with id= AA, first strand: chain 'E' and resid 50 through 54 removed outlier: 6.347A pdb=" N ILE E 59 " --> pdb=" O SER E 51 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N VAL E 53 " --> pdb=" O LEU E 57 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N LEU E 57 " --> pdb=" O VAL E 53 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU E 88 " --> pdb=" O VAL E 95 " (cutoff:3.500A) removed outlier: 6.348A pdb=" N GLN E 97 " --> pdb=" O VAL E 86 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N VAL E 86 " --> pdb=" O GLN E 97 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'E' and resid 120 through 123 Processing sheet with id= AC, first strand: chain 'E' and resid 130 through 133 removed outlier: 3.611A pdb=" N ARG E 130 " --> pdb=" O VAL E 257 " (cutoff:3.500A) removed outlier: 9.479A pdb=" N CYS E 258 " --> pdb=" O PHE E 227 " (cutoff:3.500A) removed outlier: 6.935A pdb=" N ILE E 229 " --> pdb=" O CYS E 258 " (cutoff:3.500A) removed outlier: 7.924A pdb=" N PHE E 260 " --> pdb=" O ILE E 229 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N PHE E 231 " --> pdb=" O PHE E 260 " (cutoff:3.500A) removed outlier: 5.790A pdb=" N HIS E 292 " --> pdb=" O ALA E 228 " (cutoff:3.500A) removed outlier: 7.777A pdb=" N VAL E 230 " --> pdb=" O HIS E 292 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N LEU E 294 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 7.607A pdb=" N ALA E 232 " --> pdb=" O LEU E 294 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N ILE E 296 " --> pdb=" O ALA E 232 " (cutoff:3.500A) removed outlier: 6.403A pdb=" N THR E 349 " --> pdb=" O VAL E 295 " (cutoff:3.500A) removed outlier: 7.609A pdb=" N LEU E 297 " --> pdb=" O THR E 349 " (cutoff:3.500A) removed outlier: 6.701A pdb=" N ILE E 351 " --> pdb=" O LEU E 297 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'E' and resid 376 through 379 removed outlier: 7.596A pdb=" N VAL E 379 " --> pdb=" O PRO E 190 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N PHE E 192 " --> pdb=" O VAL E 379 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'F' and resid 50 through 54 removed outlier: 6.390A pdb=" N ILE F 59 " --> pdb=" O SER F 51 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N VAL F 53 " --> pdb=" O LEU F 57 " (cutoff:3.500A) removed outlier: 6.683A pdb=" N LEU F 57 " --> pdb=" O VAL F 53 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLU F 88 " --> pdb=" O VAL F 95 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N GLN F 97 " --> pdb=" O VAL F 86 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N VAL F 86 " --> pdb=" O GLN F 97 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'F' and resid 120 through 123 Processing sheet with id= AG, first strand: chain 'F' and resid 130 through 133 removed outlier: 3.630A pdb=" N ARG F 130 " --> pdb=" O VAL F 257 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N ILE F 229 " --> pdb=" O CYS F 258 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N PHE F 260 " --> pdb=" O ILE F 229 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N PHE F 231 " --> pdb=" O PHE F 260 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N SER F 347 " --> pdb=" O VAL F 293 " (cutoff:3.500A) removed outlier: 7.381A pdb=" N VAL F 295 " --> pdb=" O SER F 347 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N THR F 349 " --> pdb=" O VAL F 295 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N LEU F 297 " --> pdb=" O THR F 349 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ILE F 351 " --> pdb=" O LEU F 297 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'F' and resid 376 through 379 removed outlier: 7.375A pdb=" N VAL F 379 " --> pdb=" O PRO F 190 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N PHE F 192 " --> pdb=" O VAL F 379 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'G' and resid 370 through 375 removed outlier: 5.927A pdb=" N GLU G 3 " --> pdb=" O PRO G 323 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ALA G 9 " --> pdb=" O GLN G 317 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'G' and resid 182 through 190 removed outlier: 3.596A pdb=" N SER G 217 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N ASN G 226 " --> pdb=" O VAL G 215 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N VAL G 215 " --> pdb=" O ASN G 226 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THR G 228 " --> pdb=" O SER G 213 " (cutoff:3.500A) removed outlier: 5.935A pdb=" N SER G 213 " --> pdb=" O THR G 228 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'H' and resid 92 through 99 Processing sheet with id= AL, first strand: chain 'I' and resid 164 through 167 Processing sheet with id= AM, first strand: chain 'J' and resid 164 through 167 Processing sheet with id= AN, first strand: chain 'K' and resid 164 through 167 Processing sheet with id= AO, first strand: chain 'L' and resid 36 through 38 removed outlier: 8.796A pdb=" N LEU L 37 " --> pdb=" O ILE L 8 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N VAL L 10 " --> pdb=" O LEU L 37 " (cutoff:3.500A) removed outlier: 7.215A pdb=" N ALA L 9 " --> pdb=" O GLY L 62 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ILE L 64 " --> pdb=" O ALA L 9 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N ILE L 11 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 4.186A pdb=" N ILE L 66 " --> pdb=" O ILE L 11 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N ALA L 87 " --> pdb=" O ILE L 64 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE L 66 " --> pdb=" O ALA L 87 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N LEU L 89 " --> pdb=" O ILE L 66 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'T' and resid 151 through 155 removed outlier: 4.819A pdb=" N ILE T 121 " --> pdb=" O PHE T 147 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N THR T 219 " --> pdb=" O LEU T 85 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N LEU T 85 " --> pdb=" O THR T 219 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'T' and resid 164 through 166 Processing sheet with id= AR, first strand: chain 'T' and resid 190 through 192 Processing sheet with id= AS, first strand: chain 'U' and resid 151 through 155 removed outlier: 4.226A pdb=" N ILE U 121 " --> pdb=" O PHE U 147 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N THR U 219 " --> pdb=" O LEU U 85 " (cutoff:3.500A) removed outlier: 5.561A pdb=" N LEU U 85 " --> pdb=" O THR U 219 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'U' and resid 164 through 166 Processing sheet with id= AU, first strand: chain 'a' and resid 352 through 354 removed outlier: 3.564A pdb=" N ALA a 321 " --> pdb=" O LEU a 15 " (cutoff:3.500A) removed outlier: 4.748A pdb=" N GLU a 322 " --> pdb=" O ARG a 38 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'a' and resid 243 through 245 removed outlier: 4.120A pdb=" N ALA a 172 " --> pdb=" O TYR a 245 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE a 196 " --> pdb=" O PHE a 223 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'c' and resid 363 through 365 removed outlier: 6.628A pdb=" N TYR c 254 " --> pdb=" O ARG c 260 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N LEU c 262 " --> pdb=" O VAL c 252 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N VAL c 252 " --> pdb=" O LEU c 262 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'c' and resid 275 through 278 Processing sheet with id= AY, first strand: chain 'c' and resid 295 through 297 removed outlier: 3.633A pdb=" N ARG c 338 " --> pdb=" O ILE c 320 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N ALA c 322 " --> pdb=" O MET c 336 " (cutoff:3.500A) removed outlier: 5.492A pdb=" N MET c 336 " --> pdb=" O ALA c 322 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N ARG c 324 " --> pdb=" O PHE c 334 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N PHE c 334 " --> pdb=" O ARG c 324 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N TYR c 326 " --> pdb=" O TYR c 332 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N TYR c 332 " --> pdb=" O TYR c 326 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'c' and resid 339 through 342 4224 hydrogen bonds defined for protein. 9984 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: 27.72 Time building geometry restraints manager: 23.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 13634 1.32 - 1.44: 16650 1.44 - 1.57: 41539 1.57 - 1.70: 2 1.70 - 1.82: 691 Bond restraints: 72516 Sorted by residual: bond pdb=" C4 ADP B 801 " pdb=" C5 ADP B 801 " ideal model delta sigma weight residual 1.490 1.347 0.143 2.00e-02 2.50e+03 5.09e+01 bond pdb=" C5 ADP B 801 " pdb=" C6 ADP B 801 " ideal model delta sigma weight residual 1.490 1.387 0.103 2.00e-02 2.50e+03 2.67e+01 bond pdb=" CZ ARG D 400 " pdb=" NH1 ARG D 400 " ideal model delta sigma weight residual 1.323 1.271 0.052 1.40e-02 5.10e+03 1.38e+01 bond pdb=" CZ ARG A 323 " pdb=" NH2 ARG A 323 " ideal model delta sigma weight residual 1.330 1.282 0.048 1.30e-02 5.92e+03 1.37e+01 bond pdb=" CZ ARG E 276 " pdb=" NH2 ARG E 276 " ideal model delta sigma weight residual 1.330 1.285 0.045 1.30e-02 5.92e+03 1.18e+01 ... (remaining 72511 not shown) Histogram of bond angle deviations from ideal: 96.47 - 104.25: 1034 104.25 - 112.03: 31013 112.03 - 119.81: 32034 119.81 - 127.58: 33452 127.58 - 135.36: 478 Bond angle restraints: 98011 Sorted by residual: angle pdb=" CB HIS B 444 " pdb=" CG HIS B 444 " pdb=" CD2 HIS B 444 " ideal model delta sigma weight residual 131.20 121.98 9.22 1.30e+00 5.92e-01 5.03e+01 angle pdb=" N PRO C 105 " pdb=" CA PRO C 105 " pdb=" CB PRO C 105 " ideal model delta sigma weight residual 102.92 106.50 -3.58 5.60e-01 3.19e+00 4.09e+01 angle pdb=" CB HIS c 364 " pdb=" CG HIS c 364 " pdb=" CD2 HIS c 364 " ideal model delta sigma weight residual 131.20 123.08 8.12 1.30e+00 5.92e-01 3.90e+01 angle pdb=" CA ASP F 106 " pdb=" CB ASP F 106 " pdb=" CG ASP F 106 " ideal model delta sigma weight residual 112.60 118.51 -5.91 1.00e+00 1.00e+00 3.49e+01 angle pdb=" C ALA C 251 " pdb=" N PHE C 252 " pdb=" CA PHE C 252 " ideal model delta sigma weight residual 121.74 130.98 -9.24 1.58e+00 4.01e-01 3.42e+01 ... (remaining 98006 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 25.53: 42626 25.53 - 51.06: 952 51.06 - 76.59: 178 76.59 - 102.12: 65 102.12 - 127.65: 2 Dihedral angle restraints: 43823 sinusoidal: 17610 harmonic: 26213 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 300.00 172.35 127.65 1 2.00e+01 2.50e-03 3.87e+01 dihedral pdb=" O1B ADP B 801 " pdb=" O3A ADP B 801 " pdb=" PB ADP B 801 " pdb=" PA ADP B 801 " ideal model delta sinusoidal sigma weight residual -60.00 65.48 -125.49 1 2.00e+01 2.50e-03 3.79e+01 dihedral pdb=" CA ASP B 349 " pdb=" C ASP B 349 " pdb=" N SER B 350 " pdb=" CA SER B 350 " ideal model delta harmonic sigma weight residual 180.00 150.68 29.32 0 5.00e+00 4.00e-02 3.44e+01 ... (remaining 43820 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 7981 0.083 - 0.166: 2660 0.166 - 0.249: 418 0.249 - 0.332: 47 0.332 - 0.415: 3 Chirality restraints: 11109 Sorted by residual: chirality pdb=" CA TYR C 40 " pdb=" N TYR C 40 " pdb=" C TYR C 40 " pdb=" CB TYR C 40 " both_signs ideal model delta sigma weight residual False 2.51 2.10 0.41 2.00e-01 2.50e+01 4.30e+00 chirality pdb=" CA ASP E 299 " pdb=" N ASP E 299 " pdb=" C ASP E 299 " pdb=" CB ASP E 299 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.78e+00 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 2.18 0.33 2.00e-01 2.50e+01 2.80e+00 ... (remaining 11106 not shown) Planarity restraints: 12543 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' ADP B 801 " -0.346 2.00e-02 2.50e+03 1.40e-01 5.39e+02 pdb=" C2 ADP B 801 " 0.070 2.00e-02 2.50e+03 pdb=" C4 ADP B 801 " 0.087 2.00e-02 2.50e+03 pdb=" C5 ADP B 801 " 0.015 2.00e-02 2.50e+03 pdb=" C6 ADP B 801 " -0.072 2.00e-02 2.50e+03 pdb=" C8 ADP B 801 " 0.156 2.00e-02 2.50e+03 pdb=" N1 ADP B 801 " -0.025 2.00e-02 2.50e+03 pdb=" N3 ADP B 801 " 0.104 2.00e-02 2.50e+03 pdb=" N6 ADP B 801 " -0.161 2.00e-02 2.50e+03 pdb=" N7 ADP B 801 " 0.054 2.00e-02 2.50e+03 pdb=" N9 ADP B 801 " 0.117 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR A 67 " 0.169 2.00e-02 2.50e+03 1.04e-01 2.18e+02 pdb=" CG TYR A 67 " -0.025 2.00e-02 2.50e+03 pdb=" CD1 TYR A 67 " -0.064 2.00e-02 2.50e+03 pdb=" CD2 TYR A 67 " -0.078 2.00e-02 2.50e+03 pdb=" CE1 TYR A 67 " -0.079 2.00e-02 2.50e+03 pdb=" CE2 TYR A 67 " -0.085 2.00e-02 2.50e+03 pdb=" CZ TYR A 67 " -0.021 2.00e-02 2.50e+03 pdb=" OH TYR A 67 " 0.184 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR D 389 " 0.186 2.00e-02 2.50e+03 9.81e-02 1.93e+02 pdb=" CG TYR D 389 " -0.064 2.00e-02 2.50e+03 pdb=" CD1 TYR D 389 " -0.082 2.00e-02 2.50e+03 pdb=" CD2 TYR D 389 " -0.095 2.00e-02 2.50e+03 pdb=" CE1 TYR D 389 " -0.048 2.00e-02 2.50e+03 pdb=" CE2 TYR D 389 " -0.038 2.00e-02 2.50e+03 pdb=" CZ TYR D 389 " 0.004 2.00e-02 2.50e+03 pdb=" OH TYR D 389 " 0.137 2.00e-02 2.50e+03 ... (remaining 12540 not shown) Histogram of nonbonded interaction distances: 2.49 - 2.97: 34669 2.97 - 3.46: 79374 3.46 - 3.94: 121925 3.94 - 4.42: 137316 4.42 - 4.90: 227747 Nonbonded interactions: 601031 Sorted by model distance: nonbonded pdb=" OG SER A 115 " pdb=" OD1 ASP I 226 " model vdw 2.492 2.440 nonbonded pdb=" OE2 GLU A 360 " pdb=" OG1 THR D 329 " model vdw 2.492 2.440 nonbonded pdb=" OH TYR E 303 " pdb=" OD2 ASP E 330 " model vdw 2.498 2.440 nonbonded pdb=" OG1 THR B 257 " pdb=" O1B ADP B 801 " model vdw 2.500 2.440 nonbonded pdb=" OH TYR F 303 " pdb=" OD1 ASP F 330 " model vdw 2.503 2.440 ... (remaining 601026 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 'T' selection = chain 'U' } 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: 1.900 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: 0.070 Extract box with map and model: 10.650 Check model and map are aligned: 0.860 Set scattering table: 0.550 Process input model: 153.980 Find NCS groups from input model: 3.790 Set up NCS constraints: 0.580 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:2.460 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 174.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7684 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 0.143 72516 Z= 0.801 Angle : 1.647 17.280 98011 Z= 1.116 Chirality : 0.080 0.415 11109 Planarity : 0.015 0.246 12543 Dihedral : 12.348 127.651 26997 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 0.18 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.79 % Favored : 96.08 % Rotamer: Outliers : 0.18 % Allowed : 1.29 % Favored : 98.53 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 2.30 % 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: -0.65 (0.08), residues: 8999 helix: -0.24 (0.06), residues: 5135 sheet: -0.81 (0.18), residues: 771 loop : -0.34 (0.11), residues: 3093 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.138 0.024 TRP C 567 HIS 0.016 0.003 HIS A 164 PHE 0.111 0.013 PHE a 485 TYR 0.186 0.022 TYR D 389 ARG 0.015 0.001 ARG N 92 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3954 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 3940 time to evaluate : 6.414 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 20 TYR cc_start: 0.7332 (m-80) cc_final: 0.6989 (m-80) REVERT: A 29 VAL cc_start: 0.9420 (t) cc_final: 0.9219 (p) REVERT: A 30 THR cc_start: 0.9342 (m) cc_final: 0.8968 (p) REVERT: A 39 MET cc_start: 0.8789 (OUTLIER) cc_final: 0.8254 (tpt) REVERT: A 68 GLU cc_start: 0.8611 (mt-10) cc_final: 0.7740 (mt-10) REVERT: A 71 SER cc_start: 0.9551 (m) cc_final: 0.9321 (p) REVERT: A 100 ASP cc_start: 0.8258 (p0) cc_final: 0.7677 (p0) REVERT: A 141 LEU cc_start: 0.9078 (mt) cc_final: 0.8468 (mt) REVERT: A 193 GLU cc_start: 0.8109 (mt-10) cc_final: 0.7490 (pt0) REVERT: A 194 LEU cc_start: 0.9084 (pt) cc_final: 0.8098 (pp) REVERT: A 262 SER cc_start: 0.8950 (m) cc_final: 0.8458 (t) REVERT: A 283 GLU cc_start: 0.8826 (mt-10) cc_final: 0.8354 (mt-10) REVERT: A 286 GLU cc_start: 0.8326 (tt0) cc_final: 0.8065 (tt0) REVERT: A 296 MET cc_start: 0.7032 (ttt) cc_final: 0.6735 (ttt) REVERT: A 299 ASP cc_start: 0.8437 (m-30) cc_final: 0.8105 (p0) REVERT: A 324 GLU cc_start: 0.8359 (OUTLIER) cc_final: 0.8145 (pt0) REVERT: A 340 MET cc_start: 0.8585 (mtm) cc_final: 0.7941 (mtm) REVERT: A 353 ARG cc_start: 0.8599 (mmt90) cc_final: 0.8301 (mmt90) REVERT: A 356 GLU cc_start: 0.8398 (mm-30) cc_final: 0.7860 (tp30) REVERT: A 367 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7405 (mt-10) REVERT: A 387 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8803 (mm-30) REVERT: A 458 MET cc_start: 0.8349 (mtt) cc_final: 0.8074 (mtt) REVERT: A 471 GLU cc_start: 0.8640 (pm20) cc_final: 0.8161 (pm20) REVERT: A 475 LEU cc_start: 0.9641 (mt) cc_final: 0.9221 (tp) REVERT: A 480 LYS cc_start: 0.9368 (tttt) cc_final: 0.9094 (tttm) REVERT: A 523 ASN cc_start: 0.8629 (t0) cc_final: 0.8240 (t0) REVERT: A 526 THR cc_start: 0.9354 (p) cc_final: 0.9114 (p) REVERT: A 536 LYS cc_start: 0.9181 (tttt) cc_final: 0.8976 (tttm) REVERT: A 544 MET cc_start: 0.9256 (mtt) cc_final: 0.8941 (mtm) REVERT: A 549 ASP cc_start: 0.9100 (m-30) cc_final: 0.8836 (p0) REVERT: A 579 TYR cc_start: 0.9287 (t80) cc_final: 0.8951 (t80) REVERT: A 586 PHE cc_start: 0.9230 (m-80) cc_final: 0.9026 (m-80) REVERT: A 604 LEU cc_start: 0.9620 (tp) cc_final: 0.9017 (tp) REVERT: B 34 MET cc_start: 0.9436 (mmm) cc_final: 0.9206 (mmm) REVERT: B 58 GLU cc_start: 0.7273 (mt-10) cc_final: 0.7063 (mt-10) REVERT: B 89 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7528 (mt-10) REVERT: B 95 MET cc_start: 0.9149 (mmm) cc_final: 0.8468 (mmm) REVERT: B 98 ILE cc_start: 0.8747 (mp) cc_final: 0.8374 (mp) REVERT: B 102 ILE cc_start: 0.8430 (pt) cc_final: 0.7815 (pt) REVERT: B 128 SER cc_start: 0.8668 (m) cc_final: 0.8459 (p) REVERT: B 136 ILE cc_start: 0.8826 (mp) cc_final: 0.7991 (mt) REVERT: B 235 ASP cc_start: 0.8242 (t0) cc_final: 0.7972 (t0) REVERT: B 252 PHE cc_start: 0.9367 (p90) cc_final: 0.8970 (p90) REVERT: B 254 CYS cc_start: 0.8512 (m) cc_final: 0.8195 (m) REVERT: B 266 TYR cc_start: 0.8526 (m-80) cc_final: 0.8199 (m-80) REVERT: B 290 ASP cc_start: 0.7592 (m-30) cc_final: 0.7188 (m-30) REVERT: B 306 MET cc_start: 0.8931 (tpp) cc_final: 0.8510 (tpt) REVERT: B 331 ILE cc_start: 0.9460 (tp) cc_final: 0.9028 (tp) REVERT: B 368 MET cc_start: 0.8747 (mmm) cc_final: 0.8513 (mmm) REVERT: B 393 LYS cc_start: 0.8964 (mttt) cc_final: 0.8546 (mttp) REVERT: B 452 ILE cc_start: 0.9176 (pt) cc_final: 0.8966 (pt) REVERT: B 453 SER cc_start: 0.9312 (m) cc_final: 0.8969 (p) REVERT: B 485 GLU cc_start: 0.9018 (mt-10) cc_final: 0.8762 (mt-10) REVERT: B 489 LEU cc_start: 0.9146 (mt) cc_final: 0.8926 (mt) REVERT: B 517 ASP cc_start: 0.8872 (m-30) cc_final: 0.8336 (t0) REVERT: B 521 GLN cc_start: 0.8316 (tp40) cc_final: 0.8061 (mm110) REVERT: B 522 GLN cc_start: 0.8978 (tt0) cc_final: 0.8299 (tt0) REVERT: B 529 ASP cc_start: 0.8137 (m-30) cc_final: 0.7824 (m-30) REVERT: B 540 MET cc_start: 0.8273 (mtp) cc_final: 0.7983 (mtp) REVERT: B 543 ASN cc_start: 0.8484 (m-40) cc_final: 0.8237 (m-40) REVERT: B 573 HIS cc_start: 0.9139 (t70) cc_final: 0.8864 (t-170) REVERT: B 612 PHE cc_start: 0.9337 (m-80) cc_final: 0.8747 (m-80) REVERT: C 65 GLN cc_start: 0.8714 (tp40) cc_final: 0.8432 (tp40) REVERT: C 107 SER cc_start: 0.8762 (m) cc_final: 0.7942 (t) REVERT: C 141 LEU cc_start: 0.9498 (mt) cc_final: 0.8883 (mm) REVERT: C 221 LEU cc_start: 0.8624 (mt) cc_final: 0.8302 (mp) REVERT: C 231 GLN cc_start: 0.7966 (mm-40) cc_final: 0.7653 (mm-40) REVERT: C 232 ARG cc_start: 0.8010 (mtm-85) cc_final: 0.7482 (mtm-85) REVERT: C 308 ARG cc_start: 0.7972 (ptt180) cc_final: 0.7552 (ptp90) REVERT: C 324 GLU cc_start: 0.8529 (tt0) cc_final: 0.7817 (tm-30) REVERT: C 340 MET cc_start: 0.8442 (mtt) cc_final: 0.7668 (mtm) REVERT: C 346 MET cc_start: 0.8920 (ttt) cc_final: 0.8664 (ttt) REVERT: C 354 TRP cc_start: 0.9162 (t60) cc_final: 0.8642 (t60) REVERT: C 394 CYS cc_start: 0.7948 (m) cc_final: 0.7622 (m) REVERT: C 450 TRP cc_start: 0.9108 (p90) cc_final: 0.8780 (p90) REVERT: C 458 MET cc_start: 0.7414 (mtt) cc_final: 0.6992 (mtt) REVERT: C 480 LYS cc_start: 0.8812 (mmmt) cc_final: 0.8559 (mmmt) REVERT: C 486 GLU cc_start: 0.8577 (tm-30) cc_final: 0.8344 (tm-30) REVERT: C 503 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7844 (tp30) REVERT: C 519 PHE cc_start: 0.9103 (t80) cc_final: 0.8843 (t80) REVERT: C 520 LEU cc_start: 0.9015 (mt) cc_final: 0.8686 (mm) REVERT: C 521 GLN cc_start: 0.8328 (tt0) cc_final: 0.7303 (tp40) REVERT: C 546 SER cc_start: 0.9400 (t) cc_final: 0.9127 (m) REVERT: C 573 HIS cc_start: 0.8957 (m90) cc_final: 0.8113 (m90) REVERT: C 586 PHE cc_start: 0.9049 (m-80) cc_final: 0.8646 (m-10) REVERT: C 606 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9184 (mm-30) REVERT: C 609 GLN cc_start: 0.9642 (mt0) cc_final: 0.9404 (mt0) REVERT: C 612 PHE cc_start: 0.8767 (m-80) cc_final: 0.7381 (m-80) REVERT: D 49 THR cc_start: 0.9186 (p) cc_final: 0.8971 (p) REVERT: D 70 GLU cc_start: 0.8732 (tt0) cc_final: 0.8511 (tt0) REVERT: D 97 GLN cc_start: 0.8914 (tt0) cc_final: 0.8425 (tt0) REVERT: D 100 GLU cc_start: 0.8233 (mp0) cc_final: 0.7925 (mp0) REVERT: D 126 ASP cc_start: 0.8573 (m-30) cc_final: 0.7424 (t0) REVERT: D 144 VAL cc_start: 0.9208 (m) cc_final: 0.8971 (m) REVERT: D 153 ILE cc_start: 0.9353 (tt) cc_final: 0.8915 (pt) REVERT: D 154 MET cc_start: 0.8406 (mmm) cc_final: 0.8179 (mmm) REVERT: D 177 ILE cc_start: 0.9368 (mt) cc_final: 0.9027 (mt) REVERT: D 180 MET cc_start: 0.8695 (mmm) cc_final: 0.8454 (mmm) REVERT: D 185 ARG cc_start: 0.8871 (mtm180) cc_final: 0.8271 (ptm160) REVERT: D 256 ASN cc_start: 0.7156 (m110) cc_final: 0.6944 (p0) REVERT: D 330 ASP cc_start: 0.8912 (t70) cc_final: 0.8688 (t0) REVERT: D 335 TYR cc_start: 0.8691 (m-10) cc_final: 0.8410 (m-80) REVERT: D 355 THR cc_start: 0.9031 (m) cc_final: 0.8291 (p) REVERT: D 451 TYR cc_start: 0.8308 (m-80) cc_final: 0.8047 (m-10) REVERT: D 453 GLU cc_start: 0.8615 (tp30) cc_final: 0.7982 (tp30) REVERT: D 456 GLN cc_start: 0.8800 (tp40) cc_final: 0.8394 (tp40) REVERT: D 457 LYS cc_start: 0.8991 (mmtp) cc_final: 0.8425 (ttmm) REVERT: D 475 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7915 (mt-10) REVERT: D 485 ARG cc_start: 0.8127 (mtt180) cc_final: 0.7760 (mtp85) REVERT: D 489 LYS cc_start: 0.9214 (tttt) cc_final: 0.8982 (ttpt) REVERT: E 39 TYR cc_start: 0.6505 (p90) cc_final: 0.5708 (p90) REVERT: E 48 LYS cc_start: 0.8769 (mttt) cc_final: 0.8532 (mttm) REVERT: E 93 LYS cc_start: 0.8563 (mttt) cc_final: 0.8079 (mttm) REVERT: E 105 ILE cc_start: 0.9645 (mm) cc_final: 0.9437 (mm) REVERT: E 106 ASP cc_start: 0.7464 (OUTLIER) cc_final: 0.6784 (t0) REVERT: E 108 LYS cc_start: 0.9033 (tttt) cc_final: 0.8217 (tppt) REVERT: E 119 LEU cc_start: 0.9379 (tp) cc_final: 0.8999 (tt) REVERT: E 127 MET cc_start: 0.8528 (mtp) cc_final: 0.8318 (mtp) REVERT: E 165 TYR cc_start: 0.8334 (t80) cc_final: 0.7951 (t80) REVERT: E 234 MET cc_start: 0.8444 (mpp) cc_final: 0.8237 (mpp) REVERT: E 238 MET cc_start: 0.8654 (tpt) cc_final: 0.7965 (tpp) REVERT: E 245 LYS cc_start: 0.8297 (tttt) cc_final: 0.8021 (ttpt) REVERT: E 270 GLU cc_start: 0.7929 (mt-10) cc_final: 0.7169 (mt-10) REVERT: E 271 ARG cc_start: 0.8303 (mtt180) cc_final: 0.7907 (mtm180) REVERT: E 299 ASP cc_start: 0.8629 (m-30) cc_final: 0.8325 (m-30) REVERT: E 360 ASP cc_start: 0.8580 (t0) cc_final: 0.8068 (t0) REVERT: E 435 MET cc_start: 0.9259 (ttt) cc_final: 0.8688 (tmm) REVERT: E 453 GLU cc_start: 0.8766 (tt0) cc_final: 0.8437 (tm-30) REVERT: E 456 GLN cc_start: 0.8673 (mt0) cc_final: 0.8101 (mp10) REVERT: E 465 GLN cc_start: 0.7658 (tt0) cc_final: 0.6488 (mt0) REVERT: E 481 TRP cc_start: 0.8972 (m100) cc_final: 0.8428 (m100) REVERT: E 503 PHE cc_start: 0.8367 (m-80) cc_final: 0.7318 (m-80) REVERT: F 70 GLU cc_start: 0.8761 (tt0) cc_final: 0.8435 (tt0) REVERT: F 97 GLN cc_start: 0.7939 (tt0) cc_final: 0.7589 (tt0) REVERT: F 125 GLU cc_start: 0.7992 (tt0) cc_final: 0.7652 (tt0) REVERT: F 209 GLN cc_start: 0.7552 (mt0) cc_final: 0.7290 (mt0) REVERT: F 229 ILE cc_start: 0.9354 (mt) cc_final: 0.9043 (mt) REVERT: F 254 MET cc_start: 0.9084 (tpt) cc_final: 0.8752 (tpp) REVERT: F 256 ASN cc_start: 0.8590 (t0) cc_final: 0.8164 (t0) REVERT: F 271 ARG cc_start: 0.8727 (mtm-85) cc_final: 0.8364 (mtp180) REVERT: F 320 ARG cc_start: 0.8294 (mtm180) cc_final: 0.8091 (ptt180) REVERT: F 341 VAL cc_start: 0.9617 (m) cc_final: 0.9193 (p) REVERT: F 349 THR cc_start: 0.9287 (m) cc_final: 0.9023 (p) REVERT: F 356 MET cc_start: 0.8893 (mtm) cc_final: 0.8640 (mtp) REVERT: F 358 ASN cc_start: 0.8820 (t0) cc_final: 0.7981 (t0) REVERT: F 367 ASP cc_start: 0.8809 (t0) cc_final: 0.8422 (t0) REVERT: F 376 GLN cc_start: 0.8988 (pm20) cc_final: 0.8610 (pm20) REVERT: F 395 LEU cc_start: 0.9045 (mt) cc_final: 0.8662 (mt) REVERT: F 397 SER cc_start: 0.8868 (m) cc_final: 0.8383 (p) REVERT: F 484 LEU cc_start: 0.8923 (mt) cc_final: 0.8629 (mt) REVERT: F 486 ILE cc_start: 0.9381 (mt) cc_final: 0.8783 (tp) REVERT: F 502 GLU cc_start: 0.9091 (mt-10) cc_final: 0.8493 (tp30) REVERT: F 503 PHE cc_start: 0.8672 (m-80) cc_final: 0.7218 (m-80) REVERT: G 4 PHE cc_start: 0.8537 (m-80) cc_final: 0.7497 (m-80) REVERT: G 38 PHE cc_start: 0.8161 (t80) cc_final: 0.7904 (t80) REVERT: G 141 SER cc_start: 0.9611 (m) cc_final: 0.9393 (p) REVERT: G 307 VAL cc_start: 0.9613 (t) cc_final: 0.9338 (t) REVERT: H 10 PHE cc_start: 0.7440 (m-80) cc_final: 0.7154 (m-80) REVERT: H 49 LYS cc_start: 0.9591 (mttt) cc_final: 0.9252 (ttpp) REVERT: H 50 LYS cc_start: 0.9496 (mttt) cc_final: 0.9294 (tppp) REVERT: H 63 ARG cc_start: 0.8847 (mtm-85) cc_final: 0.8630 (ptp-110) REVERT: H 68 SER cc_start: 0.9571 (t) cc_final: 0.9088 (p) REVERT: H 73 LYS cc_start: 0.9110 (ttmt) cc_final: 0.8562 (mmtm) REVERT: H 88 ASN cc_start: 0.9157 (p0) cc_final: 0.8520 (p0) REVERT: H 92 VAL cc_start: 0.9254 (m) cc_final: 0.8869 (t) REVERT: H 93 LYS cc_start: 0.9289 (ptmt) cc_final: 0.8811 (ptmm) REVERT: H 94 ILE cc_start: 0.9255 (pt) cc_final: 0.8889 (pt) REVERT: H 120 GLU cc_start: 0.8671 (tt0) cc_final: 0.8269 (tm-30) REVERT: H 121 LEU cc_start: 0.9120 (mt) cc_final: 0.8887 (mt) REVERT: H 129 GLU cc_start: 0.8467 (tt0) cc_final: 0.7479 (tt0) REVERT: H 133 LYS cc_start: 0.9266 (tttt) cc_final: 0.8966 (tppt) REVERT: H 144 LEU cc_start: 0.9287 (mt) cc_final: 0.8978 (mp) REVERT: H 148 LEU cc_start: 0.9372 (mt) cc_final: 0.9144 (mt) REVERT: H 156 VAL cc_start: 0.9066 (t) cc_final: 0.8837 (p) REVERT: H 170 ASN cc_start: 0.9025 (m-40) cc_final: 0.8566 (m-40) REVERT: H 190 GLU cc_start: 0.8666 (mm-30) cc_final: 0.8125 (mm-30) REVERT: H 198 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8093 (tp30) REVERT: H 204 LYS cc_start: 0.8616 (mmtt) cc_final: 0.8344 (tppt) REVERT: H 211 ILE cc_start: 0.9527 (mt) cc_final: 0.9304 (mm) REVERT: I 54 MET cc_start: 0.8965 (mtp) cc_final: 0.8608 (mtt) REVERT: I 56 TYR cc_start: 0.9476 (t80) cc_final: 0.9275 (t80) REVERT: I 57 TYR cc_start: 0.9181 (m-80) cc_final: 0.8753 (m-80) REVERT: I 92 THR cc_start: 0.9215 (m) cc_final: 0.8906 (p) REVERT: I 96 ASN cc_start: 0.9321 (m-40) cc_final: 0.9090 (m110) REVERT: I 117 ASP cc_start: 0.8687 (m-30) cc_final: 0.8472 (m-30) REVERT: I 154 MET cc_start: 0.8702 (mmm) cc_final: 0.8495 (mmp) REVERT: I 164 ASP cc_start: 0.8289 (t0) cc_final: 0.8040 (p0) REVERT: I 168 ASP cc_start: 0.8279 (t0) cc_final: 0.7797 (t0) REVERT: I 193 SER cc_start: 0.9371 (t) cc_final: 0.8998 (p) REVERT: I 200 LEU cc_start: 0.9382 (tp) cc_final: 0.9173 (tp) REVERT: I 224 PHE cc_start: 0.7512 (m-80) cc_final: 0.7053 (m-80) REVERT: J 62 LYS cc_start: 0.9637 (mttt) cc_final: 0.9334 (mmtm) REVERT: J 69 LYS cc_start: 0.9004 (mttt) cc_final: 0.8522 (mmmt) REVERT: J 90 LEU cc_start: 0.9550 (mt) cc_final: 0.9302 (mp) REVERT: J 92 THR cc_start: 0.9649 (m) cc_final: 0.9442 (m) REVERT: J 93 ASP cc_start: 0.9224 (m-30) cc_final: 0.8974 (m-30) REVERT: J 101 ARG cc_start: 0.9111 (mmm-85) cc_final: 0.8664 (mmm-85) REVERT: J 110 THR cc_start: 0.8854 (m) cc_final: 0.8616 (p) REVERT: J 134 VAL cc_start: 0.9665 (t) cc_final: 0.9388 (m) REVERT: J 187 ASP cc_start: 0.8827 (p0) cc_final: 0.8333 (m-30) REVERT: J 198 SER cc_start: 0.9255 (m) cc_final: 0.9050 (p) REVERT: J 202 LEU cc_start: 0.9209 (tp) cc_final: 0.8943 (tp) REVERT: J 207 MET cc_start: 0.8429 (mmm) cc_final: 0.7980 (mmm) REVERT: K 68 LYS cc_start: 0.9226 (mttt) cc_final: 0.8890 (mmtt) REVERT: K 72 MET cc_start: 0.9098 (mtm) cc_final: 0.8614 (mmm) REVERT: K 82 LYS cc_start: 0.9300 (mttt) cc_final: 0.9044 (mmtm) REVERT: K 116 LEU cc_start: 0.9271 (mt) cc_final: 0.8997 (mp) REVERT: K 117 ASP cc_start: 0.9078 (m-30) cc_final: 0.8791 (m-30) REVERT: K 119 LEU cc_start: 0.9195 (mt) cc_final: 0.8995 (mt) REVERT: K 128 LEU cc_start: 0.9241 (mt) cc_final: 0.8983 (mp) REVERT: K 129 GLU cc_start: 0.8535 (mm-30) cc_final: 0.8252 (mm-30) REVERT: K 182 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7944 (tp30) REVERT: K 184 TYR cc_start: 0.8815 (m-80) cc_final: 0.8455 (m-10) REVERT: K 185 ASN cc_start: 0.8532 (p0) cc_final: 0.8158 (p0) REVERT: K 194 ASN cc_start: 0.8562 (t0) cc_final: 0.7160 (t0) REVERT: K 195 THR cc_start: 0.9156 (p) cc_final: 0.8865 (t) REVERT: K 205 GLN cc_start: 0.8877 (mm-40) cc_final: 0.8425 (mm-40) REVERT: K 216 PHE cc_start: 0.8348 (m-80) cc_final: 0.8053 (m-10) REVERT: L 6 LYS cc_start: 0.9121 (mmtt) cc_final: 0.8783 (mmmm) REVERT: M 55 PHE cc_start: 0.9070 (t80) cc_final: 0.8294 (t80) REVERT: M 97 ASP cc_start: 0.8829 (m-30) cc_final: 0.8622 (m-30) REVERT: M 113 ASN cc_start: 0.9060 (m-40) cc_final: 0.8853 (m110) REVERT: N 41 GLN cc_start: 0.9351 (tp40) cc_final: 0.8963 (mp10) REVERT: N 77 THR cc_start: 0.9208 (m) cc_final: 0.8855 (m) REVERT: N 100 LEU cc_start: 0.9081 (tp) cc_final: 0.8750 (tp) REVERT: N 104 CYS cc_start: 0.9098 (m) cc_final: 0.8424 (p) REVERT: N 113 ASN cc_start: 0.9113 (m-40) cc_final: 0.8655 (m110) REVERT: N 114 TYR cc_start: 0.8092 (t80) cc_final: 0.7806 (t80) REVERT: O 75 LYS cc_start: 0.9484 (tttm) cc_final: 0.9236 (mtmt) REVERT: O 83 ILE cc_start: 0.9554 (mt) cc_final: 0.9292 (tp) REVERT: O 95 VAL cc_start: 0.9082 (t) cc_final: 0.8843 (p) REVERT: O 96 LEU cc_start: 0.8845 (tp) cc_final: 0.8461 (tp) REVERT: O 105 ASP cc_start: 0.8429 (t0) cc_final: 0.7404 (t0) REVERT: O 106 ILE cc_start: 0.8081 (mm) cc_final: 0.7712 (mt) REVERT: O 114 TYR cc_start: 0.8422 (t80) cc_final: 0.7466 (t80) REVERT: Q 29 ILE cc_start: 0.8111 (mt) cc_final: 0.7833 (tp) REVERT: Q 31 ARG cc_start: 0.8532 (mtm-85) cc_final: 0.7997 (mtm-85) REVERT: Q 48 ASP cc_start: 0.9070 (m-30) cc_final: 0.8763 (m-30) REVERT: Q 54 ILE cc_start: 0.9688 (tp) cc_final: 0.9420 (pt) REVERT: Q 55 TRP cc_start: 0.8405 (m100) cc_final: 0.8047 (m100) REVERT: Q 87 ILE cc_start: 0.9213 (mt) cc_final: 0.8935 (mt) REVERT: Q 88 LEU cc_start: 0.9192 (tp) cc_final: 0.8939 (tp) REVERT: Q 97 SER cc_start: 0.9338 (m) cc_final: 0.9076 (p) REVERT: Q 101 PHE cc_start: 0.9063 (m-80) cc_final: 0.8309 (m-80) REVERT: Q 107 LEU cc_start: 0.9268 (mt) cc_final: 0.8946 (tp) REVERT: Q 126 TYR cc_start: 0.7511 (t80) cc_final: 0.6762 (t80) REVERT: Q 134 ASN cc_start: 0.9359 (t0) cc_final: 0.9001 (t0) REVERT: Q 135 GLN cc_start: 0.9473 (mt0) cc_final: 0.9054 (mm-40) REVERT: Q 150 ASN cc_start: 0.9293 (m-40) cc_final: 0.9019 (m110) REVERT: Q 162 GLN cc_start: 0.9535 (mm-40) cc_final: 0.9296 (tt0) REVERT: Q 166 TYR cc_start: 0.9379 (m-80) cc_final: 0.9132 (m-10) REVERT: Q 175 ILE cc_start: 0.9611 (mt) cc_final: 0.9305 (mt) REVERT: Q 204 VAL cc_start: 0.9336 (t) cc_final: 0.9133 (m) REVERT: Q 213 PHE cc_start: 0.7960 (m-80) cc_final: 0.7741 (m-80) REVERT: R 21 GLN cc_start: 0.8951 (mm-40) cc_final: 0.8378 (mm110) REVERT: R 33 MET cc_start: 0.8905 (tpt) cc_final: 0.8525 (tpp) REVERT: R 35 THR cc_start: 0.9583 (m) cc_final: 0.9201 (m) REVERT: R 46 ARG cc_start: 0.9231 (ttt90) cc_final: 0.8864 (ttm110) REVERT: R 55 TRP cc_start: 0.8182 (m100) cc_final: 0.7831 (m100) REVERT: R 87 ILE cc_start: 0.8935 (mt) cc_final: 0.8652 (pt) REVERT: R 90 GLU cc_start: 0.9358 (mm-30) cc_final: 0.8462 (pp20) REVERT: R 113 GLU cc_start: 0.9099 (tp30) cc_final: 0.8682 (tm-30) REVERT: R 115 MET cc_start: 0.8673 (mtt) cc_final: 0.7743 (mmt) REVERT: R 121 LEU cc_start: 0.8926 (tp) cc_final: 0.8290 (tt) REVERT: R 129 LYS cc_start: 0.9594 (mttt) cc_final: 0.9031 (mtmt) REVERT: R 161 MET cc_start: 0.9207 (ttm) cc_final: 0.8698 (tmm) REVERT: R 166 TYR cc_start: 0.9202 (m-80) cc_final: 0.8690 (m-80) REVERT: R 168 ILE cc_start: 0.9574 (pp) cc_final: 0.8809 (pp) REVERT: R 173 GLU cc_start: 0.9546 (mp0) cc_final: 0.9191 (pm20) REVERT: R 184 HIS cc_start: 0.9525 (t70) cc_final: 0.9316 (t-170) REVERT: R 213 PHE cc_start: 0.7070 (m-80) cc_final: 0.6624 (m-80) REVERT: S 25 LYS cc_start: 0.8734 (mmtt) cc_final: 0.7903 (mmtt) REVERT: S 28 TYR cc_start: 0.8972 (t80) cc_final: 0.8691 (t80) REVERT: S 32 CYS cc_start: 0.9515 (m) cc_final: 0.9246 (m) REVERT: S 81 LEU cc_start: 0.9566 (mt) cc_final: 0.9311 (mt) REVERT: S 82 SER cc_start: 0.9195 (m) cc_final: 0.8964 (p) REVERT: S 87 ILE cc_start: 0.9552 (mt) cc_final: 0.8199 (tt) REVERT: S 88 LEU cc_start: 0.9623 (tp) cc_final: 0.9354 (tp) REVERT: S 90 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8945 (pp20) REVERT: S 94 LEU cc_start: 0.9458 (tt) cc_final: 0.9230 (mt) REVERT: S 113 GLU cc_start: 0.9282 (mt-10) cc_final: 0.8947 (mp0) REVERT: S 121 LEU cc_start: 0.8655 (mp) cc_final: 0.7871 (mp) REVERT: S 134 ASN cc_start: 0.9458 (t0) cc_final: 0.9153 (t0) REVERT: S 161 MET cc_start: 0.9526 (tmm) cc_final: 0.9274 (tmm) REVERT: S 169 THR cc_start: 0.7577 (p) cc_final: 0.5970 (t) REVERT: S 193 ILE cc_start: 0.9224 (mm) cc_final: 0.8590 (tp) REVERT: S 195 GLU cc_start: 0.9418 (mm-30) cc_final: 0.9020 (mp0) REVERT: T 58 HIS cc_start: 0.8177 (t70) cc_final: 0.7885 (t-90) REVERT: T 64 ASN cc_start: 0.9298 (m-40) cc_final: 0.8880 (p0) REVERT: T 92 HIS cc_start: 0.8355 (m-70) cc_final: 0.7986 (m-70) REVERT: T 94 THR cc_start: 0.8510 (m) cc_final: 0.8013 (p) REVERT: T 125 TYR cc_start: 0.9016 (t80) cc_final: 0.8362 (t80) REVERT: T 127 THR cc_start: 0.8519 (p) cc_final: 0.7377 (p) REVERT: T 132 PHE cc_start: 0.8246 (t80) cc_final: 0.7965 (t80) REVERT: T 136 TYR cc_start: 0.8901 (m-80) cc_final: 0.8670 (m-80) REVERT: T 143 PHE cc_start: 0.9039 (p90) cc_final: 0.8694 (p90) REVERT: T 147 PHE cc_start: 0.8842 (m-80) cc_final: 0.8279 (m-80) REVERT: T 162 TYR cc_start: 0.9252 (m-10) cc_final: 0.8297 (m-10) REVERT: T 213 GLN cc_start: 0.7714 (tt0) cc_final: 0.7489 (tt0) REVERT: T 218 TRP cc_start: 0.8452 (m100) cc_final: 0.7233 (m100) REVERT: U 69 GLN cc_start: 0.9196 (mt0) cc_final: 0.8799 (mt0) REVERT: U 183 TRP cc_start: 0.8958 (t60) cc_final: 0.8739 (t60) REVERT: a 17 LEU cc_start: 0.8524 (tp) cc_final: 0.8171 (mp) REVERT: a 94 MET cc_start: 0.7968 (ptm) cc_final: 0.7726 (ptm) REVERT: a 122 PHE cc_start: 0.8919 (t80) cc_final: 0.8618 (t80) REVERT: a 295 ILE cc_start: 0.9330 (mt) cc_final: 0.9080 (tt) REVERT: a 364 TYR cc_start: 0.7959 (t80) cc_final: 0.7531 (t80) REVERT: a 375 GLN cc_start: 0.9157 (tp40) cc_final: 0.8706 (tp40) REVERT: a 532 PHE cc_start: 0.7086 (m-10) cc_final: 0.6770 (m-10) REVERT: a 579 PHE cc_start: 0.8804 (t80) cc_final: 0.8536 (t80) REVERT: a 595 TRP cc_start: 0.8036 (m-10) cc_final: 0.6946 (m-10) REVERT: a 794 MET cc_start: 0.8620 (tmm) cc_final: 0.7142 (tmm) REVERT: a 795 GLU cc_start: 0.8470 (mm-30) cc_final: 0.7662 (mm-30) REVERT: a 811 PHE cc_start: 0.7776 (t80) cc_final: 0.7543 (t80) REVERT: b 7 LEU cc_start: 0.8591 (mt) cc_final: 0.8352 (tp) REVERT: b 15 PHE cc_start: 0.8792 (t80) cc_final: 0.8237 (t80) REVERT: b 19 MET cc_start: 0.7776 (mtp) cc_final: 0.6887 (mtp) REVERT: b 25 CYS cc_start: 0.8459 (m) cc_final: 0.8116 (t) REVERT: b 26 TYR cc_start: 0.4783 (m-80) cc_final: 0.4127 (m-10) REVERT: b 44 THR cc_start: 0.9244 (p) cc_final: 0.9007 (p) REVERT: b 47 PHE cc_start: 0.8382 (m-80) cc_final: 0.7836 (m-80) REVERT: b 48 MET cc_start: 0.8885 (ttp) cc_final: 0.8398 (tmm) REVERT: b 49 TRP cc_start: 0.9228 (m100) cc_final: 0.8305 (m100) REVERT: b 103 TYR cc_start: 0.9071 (m-10) cc_final: 0.8559 (m-80) REVERT: b 114 MET cc_start: 0.7657 (mmt) cc_final: 0.6460 (tpp) REVERT: b 131 TYR cc_start: 0.9092 (m-80) cc_final: 0.8888 (m-80) REVERT: b 138 PHE cc_start: 0.9371 (t80) cc_final: 0.8949 (t80) REVERT: b 150 PHE cc_start: 0.9183 (m-80) cc_final: 0.8776 (m-10) REVERT: b 175 LYS cc_start: 0.9292 (mttt) cc_final: 0.9047 (mtmm) REVERT: b 188 LEU cc_start: 0.8629 (tp) cc_final: 0.8410 (tp) REVERT: b 192 ILE cc_start: 0.9480 (mt) cc_final: 0.9236 (tp) REVERT: b 199 SER cc_start: 0.8707 (p) cc_final: 0.7791 (m) REVERT: c 254 TYR cc_start: 0.9042 (t80) cc_final: 0.8633 (t80) REVERT: c 266 GLN cc_start: 0.8847 (tp40) cc_final: 0.8359 (tt0) REVERT: c 270 VAL cc_start: 0.9417 (m) cc_final: 0.8974 (m) REVERT: c 303 LEU cc_start: 0.9312 (tp) cc_final: 0.9052 (tp) REVERT: c 304 SER cc_start: 0.8050 (t) cc_final: 0.6391 (p) REVERT: c 386 TRP cc_start: 0.8509 (m100) cc_final: 0.7977 (m100) REVERT: c 387 GLN cc_start: 0.8172 (mm-40) cc_final: 0.7857 (mp10) REVERT: c 421 MET cc_start: 0.8295 (mtm) cc_final: 0.7888 (ptp) REVERT: c 426 THR cc_start: 0.9673 (m) cc_final: 0.9471 (p) REVERT: c 437 LEU cc_start: 0.9449 (tp) cc_final: 0.9127 (tp) REVERT: d 39 CYS cc_start: 0.8319 (m) cc_final: 0.6274 (m) REVERT: d 44 ASP cc_start: 0.8875 (m-30) cc_final: 0.8260 (m-30) REVERT: d 46 LYS cc_start: 0.9276 (tttt) cc_final: 0.9069 (tttm) REVERT: d 48 HIS cc_start: 0.8768 (m90) cc_final: 0.8062 (m170) REVERT: d 65 LEU cc_start: 0.8243 (mt) cc_final: 0.7465 (mt) REVERT: d 87 ASN cc_start: 0.8545 (m-40) cc_final: 0.8335 (t0) REVERT: d 95 SER cc_start: 0.9462 (t) cc_final: 0.8396 (p) REVERT: d 98 ASP cc_start: 0.8732 (m-30) cc_final: 0.8304 (m-30) REVERT: d 102 TYR cc_start: 0.8835 (m-10) cc_final: 0.8601 (m-80) REVERT: d 119 GLN cc_start: 0.9004 (mp10) cc_final: 0.8772 (mp10) REVERT: d 168 ILE cc_start: 0.8427 (mt) cc_final: 0.8073 (mm) REVERT: d 187 LYS cc_start: 0.8966 (tttm) cc_final: 0.8139 (ttmt) REVERT: d 209 CYS cc_start: 0.8893 (m) cc_final: 0.7227 (m) REVERT: d 213 GLU cc_start: 0.7329 (mt-10) cc_final: 0.6848 (mt-10) REVERT: d 215 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8156 (mm-30) REVERT: d 217 ASP cc_start: 0.8486 (m-30) cc_final: 0.8106 (m-30) REVERT: d 241 PHE cc_start: 0.8117 (m-10) cc_final: 0.7377 (m-80) REVERT: d 265 LYS cc_start: 0.8988 (tttm) cc_final: 0.7944 (tppt) REVERT: d 266 ASN cc_start: 0.8784 (m-40) cc_final: 0.8560 (m110) REVERT: d 269 ASP cc_start: 0.8588 (m-30) cc_final: 0.8241 (m-30) REVERT: d 275 LYS cc_start: 0.9200 (tttt) cc_final: 0.8927 (ttmm) REVERT: d 288 LYS cc_start: 0.8680 (mttt) cc_final: 0.8368 (mmmt) REVERT: d 289 THR cc_start: 0.9110 (p) cc_final: 0.8605 (p) REVERT: d 290 LEU cc_start: 0.9032 (mt) cc_final: 0.8365 (mt) REVERT: d 295 PHE cc_start: 0.9055 (m-80) cc_final: 0.8402 (m-80) REVERT: d 298 GLU cc_start: 0.8948 (tt0) cc_final: 0.8570 (tt0) REVERT: d 300 LYS cc_start: 0.9347 (tttt) cc_final: 0.8881 (ttpp) REVERT: d 321 LEU cc_start: 0.9350 (mt) cc_final: 0.9054 (tp) REVERT: d 323 GLU cc_start: 0.8693 (tt0) cc_final: 0.8492 (tm-30) REVERT: d 338 GLN cc_start: 0.8844 (mt0) cc_final: 0.8473 (mt0) REVERT: e 48 CYS cc_start: 0.9315 (m) cc_final: 0.8782 (m) REVERT: e 51 PHE cc_start: 0.7566 (t80) cc_final: 0.6469 (t80) REVERT: f 10 LYS cc_start: 0.6186 (mttt) cc_final: 0.5890 (pttm) REVERT: f 24 ILE cc_start: 0.9366 (mt) cc_final: 0.9140 (mt) REVERT: f 39 VAL cc_start: 0.7245 (t) cc_final: 0.7030 (m) REVERT: f 40 LEU cc_start: 0.8303 (mm) cc_final: 0.7603 (mt) REVERT: f 61 LEU cc_start: 0.9052 (mt) cc_final: 0.8844 (tp) REVERT: f 79 LEU cc_start: 0.8202 (tp) cc_final: 0.7869 (tt) REVERT: g 13 PHE cc_start: 0.8605 (t80) cc_final: 0.8285 (t80) REVERT: g 24 VAL cc_start: 0.9518 (t) cc_final: 0.9262 (m) REVERT: g 46 VAL cc_start: 0.9372 (t) cc_final: 0.9124 (t) REVERT: g 68 TYR cc_start: 0.8958 (m-10) cc_final: 0.8730 (m-80) REVERT: g 70 LEU cc_start: 0.9473 (tp) cc_final: 0.9086 (mm) REVERT: g 84 ILE cc_start: 0.8515 (tt) cc_final: 0.8226 (tp) REVERT: g 124 GLN cc_start: 0.8391 (tp-100) cc_final: 0.7889 (tm-30) REVERT: g 127 LEU cc_start: 0.9318 (mt) cc_final: 0.8666 (mt) REVERT: g 128 PHE cc_start: 0.8508 (t80) cc_final: 0.8295 (t80) REVERT: g 131 MET cc_start: 0.8874 (ttp) cc_final: 0.8210 (tmm) REVERT: h 13 PHE cc_start: 0.8769 (t80) cc_final: 0.8539 (t80) REVERT: h 53 MET cc_start: 0.6027 (mmm) cc_final: 0.5135 (ttt) REVERT: h 61 MET cc_start: 0.9012 (mtt) cc_final: 0.8714 (mtt) REVERT: h 92 GLN cc_start: 0.8728 (mt0) cc_final: 0.8361 (mm110) REVERT: h 108 PHE cc_start: 0.8657 (m-80) cc_final: 0.8136 (m-80) REVERT: h 112 ILE cc_start: 0.9509 (mm) cc_final: 0.9285 (mm) REVERT: h 118 VAL cc_start: 0.9417 (t) cc_final: 0.9108 (p) REVERT: h 124 GLN cc_start: 0.8661 (tp-100) cc_final: 0.7781 (tm-30) REVERT: h 140 VAL cc_start: 0.9534 (p) cc_final: 0.8687 (p) REVERT: h 144 TYR cc_start: 0.9223 (m-10) cc_final: 0.8523 (m-80) REVERT: i 28 MET cc_start: 0.9545 (mmt) cc_final: 0.9282 (mmp) REVERT: i 61 MET cc_start: 0.8356 (mtt) cc_final: 0.7970 (mtm) REVERT: i 92 GLN cc_start: 0.9308 (mt0) cc_final: 0.8954 (mt0) REVERT: i 139 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7721 (tp30) REVERT: i 140 VAL cc_start: 0.9209 (p) cc_final: 0.8461 (p) REVERT: i 144 TYR cc_start: 0.8239 (m-10) cc_final: 0.7931 (m-80) REVERT: j 14 PHE cc_start: 0.8621 (m-80) cc_final: 0.8312 (m-80) REVERT: j 51 LEU cc_start: 0.8823 (mt) cc_final: 0.8577 (mp) REVERT: j 54 LYS cc_start: 0.8553 (mttt) cc_final: 0.7240 (mtpp) REVERT: j 76 ILE cc_start: 0.9488 (mt) cc_final: 0.9228 (mm) REVERT: j 115 ASP cc_start: 0.9155 (t0) cc_final: 0.8931 (t0) REVERT: j 118 VAL cc_start: 0.9463 (t) cc_final: 0.9087 (p) REVERT: j 119 ARG cc_start: 0.8708 (mmt180) cc_final: 0.8311 (tpt90) REVERT: k 36 LYS cc_start: 0.8727 (mmtt) cc_final: 0.8110 (mmtp) REVERT: k 54 LYS cc_start: 0.8350 (mttt) cc_final: 0.7916 (mttp) REVERT: k 119 ARG cc_start: 0.8547 (mtt-85) cc_final: 0.8062 (mmt90) REVERT: k 139 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7534 (tm-30) REVERT: k 140 VAL cc_start: 0.9257 (p) cc_final: 0.7934 (p) REVERT: k 146 LEU cc_start: 0.9509 (tp) cc_final: 0.9296 (tp) REVERT: l 12 SER cc_start: 0.9390 (p) cc_final: 0.8950 (t) REVERT: l 26 SER cc_start: 0.9413 (m) cc_final: 0.9150 (p) REVERT: l 41 ILE cc_start: 0.9174 (mt) cc_final: 0.8927 (mm) REVERT: l 54 LYS cc_start: 0.8696 (mttt) cc_final: 0.8357 (mtpt) REVERT: l 70 LEU cc_start: 0.9311 (tt) cc_final: 0.8967 (tt) REVERT: l 89 SER cc_start: 0.9347 (m) cc_final: 0.8937 (t) REVERT: l 119 ARG cc_start: 0.8356 (mtm110) cc_final: 0.7688 (ttm110) REVERT: l 124 GLN cc_start: 0.9056 (tp-100) cc_final: 0.8822 (tm-30) REVERT: l 137 PHE cc_start: 0.7924 (m-80) cc_final: 0.7673 (m-80) REVERT: l 139 GLU cc_start: 0.7346 (OUTLIER) cc_final: 0.6729 (tm-30) REVERT: m 47 MET cc_start: 0.7668 (mtp) cc_final: 0.6372 (mtp) REVERT: m 113 VAL cc_start: 0.9320 (t) cc_final: 0.8946 (p) REVERT: m 131 MET cc_start: 0.8419 (tmm) cc_final: 0.8055 (tmm) REVERT: m 155 LYS cc_start: 0.7976 (tptp) cc_final: 0.7756 (tptp) REVERT: n 54 LYS cc_start: 0.7593 (mmtt) cc_final: 0.7068 (mmtt) REVERT: n 104 LEU cc_start: 0.9158 (tp) cc_final: 0.8944 (tt) REVERT: n 108 PHE cc_start: 0.8150 (t80) cc_final: 0.7828 (m-80) REVERT: n 128 PHE cc_start: 0.8732 (t80) cc_final: 0.8295 (t80) REVERT: n 143 LEU cc_start: 0.8991 (tp) cc_final: 0.8559 (tp) REVERT: o 28 MET cc_start: 0.8442 (ttt) cc_final: 0.8179 (ttt) REVERT: o 46 VAL cc_start: 0.9283 (t) cc_final: 0.9016 (t) REVERT: o 53 MET cc_start: 0.8566 (mmm) cc_final: 0.7705 (tmm) REVERT: o 54 LYS cc_start: 0.7961 (mttt) cc_final: 0.7620 (ptpt) REVERT: o 70 LEU cc_start: 0.9344 (tp) cc_final: 0.8822 (tp) REVERT: o 121 THR cc_start: 0.9104 (m) cc_final: 0.8891 (p) REVERT: o 124 GLN cc_start: 0.8825 (tp-100) cc_final: 0.8427 (tm-30) REVERT: o 140 VAL cc_start: 0.9508 (p) cc_final: 0.9242 (p) REVERT: p 301 LEU cc_start: 0.9232 (tp) cc_final: 0.8528 (tp) REVERT: p 303 TYR cc_start: 0.8591 (t80) cc_final: 0.8220 (t80) REVERT: p 304 SER cc_start: 0.9348 (p) cc_final: 0.8878 (m) REVERT: p 326 TYR cc_start: 0.8087 (t80) cc_final: 0.7838 (t80) REVERT: p 327 ASN cc_start: 0.9133 (m-40) cc_final: 0.8785 (m110) REVERT: p 330 ASN cc_start: 0.8404 (m-40) cc_final: 0.7576 (m110) outliers start: 14 outliers final: 0 residues processed: 3943 average time/residue: 0.7385 time to fit residues: 4904.7204 Evaluate side-chains 2679 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 2675 time to evaluate : 6.405 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 MET Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain E residue 106 ASP Chi-restraints excluded: chain l residue 139 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 759 optimal weight: 3.9990 chunk 681 optimal weight: 2.9990 chunk 378 optimal weight: 5.9990 chunk 232 optimal weight: 0.7980 chunk 459 optimal weight: 1.9990 chunk 364 optimal weight: 0.9990 chunk 704 optimal weight: 0.8980 chunk 272 optimal weight: 0.8980 chunk 428 optimal weight: 0.9990 chunk 524 optimal weight: 5.9990 chunk 816 optimal weight: 2.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 123 ASN A 146 HIS A 231 GLN B 164 HIS B 543 ASN C 207 GLN C 430 GLN ** D 161 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 181 ASN D 358 ASN E 161 GLN E 199 HIS ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 256 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 292 HIS F 382 GLN ** F 456 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 90 ASN G 322 GLN H 113 HIS H 137 ASN J 66 GLN J 67 GLN J 71 GLN ** J 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 194 ASN ** K 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 35 ASN L 76 HIS ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 10 GLN N 50 GLN N 90 GLN ** O 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 184 HIS ** Q 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 132 GLN R 134 ASN R 135 GLN R 150 ASN ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 198 HIS ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 184 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 270 ASN ** a 334 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 365 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 504 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 751 GLN a 812 GLN b 148 ASN c 392 ASN d 152 ASN d 165 GLN ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 297 HIS ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 56 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 78 ASN ** i 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 7 ASN j 123 GLN ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 6 ASN m 78 ASN m 92 GLN p 294 ASN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7759 moved from start: 0.3733 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 72516 Z= 0.273 Angle : 0.760 11.160 98011 Z= 0.399 Chirality : 0.046 0.397 11109 Planarity : 0.006 0.075 12543 Dihedral : 5.975 111.823 9855 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 15.94 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.12 % Favored : 97.87 % Rotamer: Outliers : 3.90 % Allowed : 15.03 % Favored : 81.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: 0.09 (0.08), residues: 8999 helix: 0.42 (0.07), residues: 5134 sheet: -0.78 (0.17), residues: 878 loop : -0.03 (0.12), residues: 2987 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP G 282 HIS 0.021 0.002 HIS a 802 PHE 0.042 0.002 PHE R 200 TYR 0.055 0.002 TYR k 144 ARG 0.010 0.001 ARG M 26 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3186 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 300 poor density : 2886 time to evaluate : 6.460 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 THR cc_start: 0.9238 (m) cc_final: 0.8716 (p) REVERT: A 33 ASP cc_start: 0.9254 (OUTLIER) cc_final: 0.8957 (t70) REVERT: A 39 MET cc_start: 0.8744 (tpt) cc_final: 0.8323 (tpt) REVERT: A 58 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7312 (tm-30) REVERT: A 65 GLN cc_start: 0.8819 (tp40) cc_final: 0.8436 (tt0) REVERT: A 117 TYR cc_start: 0.9335 (m-80) cc_final: 0.9126 (m-80) REVERT: A 172 SER cc_start: 0.9050 (m) cc_final: 0.8528 (p) REVERT: A 193 GLU cc_start: 0.8095 (mt-10) cc_final: 0.7628 (pt0) REVERT: A 219 GLU cc_start: 0.8255 (tt0) cc_final: 0.8033 (tm-30) REVERT: A 262 SER cc_start: 0.9260 (m) cc_final: 0.8733 (t) REVERT: A 306 MET cc_start: 0.8655 (tpp) cc_final: 0.8136 (tpp) REVERT: A 353 ARG cc_start: 0.8112 (mmt90) cc_final: 0.7860 (mmt-90) REVERT: A 387 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8679 (tp30) REVERT: A 403 SER cc_start: 0.8916 (p) cc_final: 0.8454 (t) REVERT: A 437 LYS cc_start: 0.9218 (mmtt) cc_final: 0.8877 (mmtt) REVERT: A 485 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8750 (tm-30) REVERT: A 508 THR cc_start: 0.9741 (m) cc_final: 0.9361 (p) REVERT: A 509 LEU cc_start: 0.9802 (tt) cc_final: 0.9524 (pp) REVERT: A 574 MET cc_start: 0.8270 (OUTLIER) cc_final: 0.7736 (tmm) REVERT: A 579 TYR cc_start: 0.9181 (t80) cc_final: 0.8962 (t80) REVERT: A 586 PHE cc_start: 0.9326 (m-80) cc_final: 0.8757 (m-10) REVERT: A 604 LEU cc_start: 0.9774 (tp) cc_final: 0.9516 (tp) REVERT: B 58 GLU cc_start: 0.7333 (mt-10) cc_final: 0.6890 (mt-10) REVERT: B 61 MET cc_start: 0.8173 (OUTLIER) cc_final: 0.7871 (ttp) REVERT: B 95 MET cc_start: 0.9185 (mmm) cc_final: 0.8548 (mmm) REVERT: B 136 ILE cc_start: 0.8742 (mp) cc_final: 0.8466 (pt) REVERT: B 139 LYS cc_start: 0.8454 (OUTLIER) cc_final: 0.8112 (pttm) REVERT: B 254 CYS cc_start: 0.8628 (m) cc_final: 0.8286 (m) REVERT: B 306 MET cc_start: 0.8939 (tpt) cc_final: 0.8682 (tpt) REVERT: B 331 ILE cc_start: 0.9251 (tp) cc_final: 0.8888 (tp) REVERT: B 346 MET cc_start: 0.9160 (ttt) cc_final: 0.8945 (ttt) REVERT: B 356 GLU cc_start: 0.8449 (mt-10) cc_final: 0.7961 (mt-10) REVERT: B 394 CYS cc_start: 0.8355 (OUTLIER) cc_final: 0.8151 (p) REVERT: B 395 LEU cc_start: 0.8498 (mt) cc_final: 0.8150 (mt) REVERT: B 441 GLN cc_start: 0.9038 (mt0) cc_final: 0.8690 (mm-40) REVERT: B 481 GLU cc_start: 0.8620 (mt-10) cc_final: 0.8340 (pt0) REVERT: B 485 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8605 (tp30) REVERT: B 517 ASP cc_start: 0.8830 (m-30) cc_final: 0.8176 (t0) REVERT: B 522 GLN cc_start: 0.9035 (tt0) cc_final: 0.8719 (tt0) REVERT: B 540 MET cc_start: 0.8026 (mtp) cc_final: 0.7529 (mtt) REVERT: B 546 SER cc_start: 0.9294 (t) cc_final: 0.8873 (p) REVERT: B 550 MET cc_start: 0.9233 (mmm) cc_final: 0.8290 (mtp) REVERT: B 608 MET cc_start: 0.8944 (mtt) cc_final: 0.8733 (mmm) REVERT: B 612 PHE cc_start: 0.9249 (m-80) cc_final: 0.8449 (m-80) REVERT: C 117 TYR cc_start: 0.8305 (m-10) cc_final: 0.8065 (m-10) REVERT: C 133 TRP cc_start: 0.8776 (m100) cc_final: 0.8243 (m100) REVERT: C 229 THR cc_start: 0.9537 (m) cc_final: 0.9290 (p) REVERT: C 232 ARG cc_start: 0.7944 (mtm-85) cc_final: 0.7582 (mtm-85) REVERT: C 246 THR cc_start: 0.9428 (m) cc_final: 0.8920 (p) REVERT: C 268 ASN cc_start: 0.8763 (OUTLIER) cc_final: 0.8490 (p0) REVERT: C 270 ASP cc_start: 0.8510 (m-30) cc_final: 0.8107 (m-30) REVERT: C 296 MET cc_start: 0.7860 (ppp) cc_final: 0.7563 (ppp) REVERT: C 303 GLU cc_start: 0.9156 (OUTLIER) cc_final: 0.8734 (tp30) REVERT: C 304 SER cc_start: 0.9028 (m) cc_final: 0.8804 (p) REVERT: C 315 THR cc_start: 0.9089 (p) cc_final: 0.8826 (p) REVERT: C 340 MET cc_start: 0.8386 (mtt) cc_final: 0.7790 (mtm) REVERT: C 346 MET cc_start: 0.8873 (ttt) cc_final: 0.8630 (ttt) REVERT: C 349 ASP cc_start: 0.8247 (p0) cc_final: 0.7965 (p0) REVERT: C 406 ILE cc_start: 0.9367 (mt) cc_final: 0.9004 (mm) REVERT: C 442 ARG cc_start: 0.9040 (mtp85) cc_final: 0.8821 (mmm-85) REVERT: C 486 GLU cc_start: 0.8717 (tm-30) cc_final: 0.8275 (tm-30) REVERT: C 495 LEU cc_start: 0.8533 (mt) cc_final: 0.8332 (mt) REVERT: C 546 SER cc_start: 0.9229 (t) cc_final: 0.8760 (m) REVERT: C 549 ASP cc_start: 0.8685 (OUTLIER) cc_final: 0.7797 (p0) REVERT: C 550 MET cc_start: 0.9247 (mmm) cc_final: 0.8836 (mmm) REVERT: C 601 TYR cc_start: 0.7530 (m-10) cc_final: 0.6830 (m-10) REVERT: C 612 PHE cc_start: 0.9348 (m-80) cc_final: 0.8915 (m-80) REVERT: D 70 GLU cc_start: 0.8631 (tt0) cc_final: 0.8369 (tt0) REVERT: D 93 LYS cc_start: 0.9011 (mttt) cc_final: 0.8557 (mtmt) REVERT: D 100 GLU cc_start: 0.8153 (mp0) cc_final: 0.7763 (mp0) REVERT: D 112 CYS cc_start: 0.9340 (t) cc_final: 0.9078 (m) REVERT: D 149 ASP cc_start: 0.8888 (t0) cc_final: 0.8683 (m-30) REVERT: D 162 CYS cc_start: 0.8482 (m) cc_final: 0.7210 (m) REVERT: D 168 GLU cc_start: 0.6749 (tp30) cc_final: 0.6548 (tp30) REVERT: D 177 ILE cc_start: 0.9319 (mt) cc_final: 0.9088 (mt) REVERT: D 256 ASN cc_start: 0.7134 (m110) cc_final: 0.6822 (p0) REVERT: D 290 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7277 (mm-30) REVERT: D 330 ASP cc_start: 0.9074 (t70) cc_final: 0.8783 (t0) REVERT: D 342 GLU cc_start: 0.7910 (pt0) cc_final: 0.6625 (pt0) REVERT: D 355 THR cc_start: 0.8886 (m) cc_final: 0.8203 (p) REVERT: D 356 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.8201 (mtp) REVERT: D 426 TYR cc_start: 0.8704 (t80) cc_final: 0.8434 (t80) REVERT: D 451 TYR cc_start: 0.8182 (m-80) cc_final: 0.7845 (m-10) REVERT: D 465 GLN cc_start: 0.8165 (tt0) cc_final: 0.7875 (mt0) REVERT: D 490 GLU cc_start: 0.8862 (pp20) cc_final: 0.8433 (pp20) REVERT: D 494 ARG cc_start: 0.8176 (mmp80) cc_final: 0.7900 (mmp80) REVERT: E 61 ASP cc_start: 0.8194 (t0) cc_final: 0.7939 (t0) REVERT: E 78 ASP cc_start: 0.8377 (p0) cc_final: 0.8160 (p0) REVERT: E 119 LEU cc_start: 0.9351 (tp) cc_final: 0.9067 (tt) REVERT: E 148 GLU cc_start: 0.7840 (tp30) cc_final: 0.7599 (tp30) REVERT: E 154 MET cc_start: 0.8274 (mmp) cc_final: 0.8062 (mmt) REVERT: E 208 ARG cc_start: 0.7881 (ttm170) cc_final: 0.7574 (mtm-85) REVERT: E 262 ASN cc_start: 0.8337 (t0) cc_final: 0.7498 (m-40) REVERT: E 270 GLU cc_start: 0.8023 (mt-10) cc_final: 0.7664 (tt0) REVERT: E 374 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.7522 (mm-30) REVERT: E 421 GLN cc_start: 0.8257 (tp40) cc_final: 0.7675 (mp10) REVERT: E 435 MET cc_start: 0.9334 (ttt) cc_final: 0.8768 (tmm) REVERT: E 465 GLN cc_start: 0.6894 (tt0) cc_final: 0.6513 (tt0) REVERT: F 67 ARG cc_start: 0.7641 (mtt90) cc_final: 0.7299 (mtt90) REVERT: F 70 GLU cc_start: 0.8707 (tt0) cc_final: 0.8234 (tt0) REVERT: F 97 GLN cc_start: 0.7928 (tt0) cc_final: 0.7518 (tt0) REVERT: F 111 SER cc_start: 0.8551 (t) cc_final: 0.8337 (p) REVERT: F 127 MET cc_start: 0.8337 (mtp) cc_final: 0.8013 (mtp) REVERT: F 148 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7483 (mt-10) REVERT: F 165 TYR cc_start: 0.8897 (t80) cc_final: 0.8648 (t80) REVERT: F 201 GLU cc_start: 0.7768 (mp0) cc_final: 0.7355 (mp0) REVERT: F 209 GLN cc_start: 0.7628 (mt0) cc_final: 0.7347 (mt0) REVERT: F 254 MET cc_start: 0.8900 (tpt) cc_final: 0.8605 (tpp) REVERT: F 256 ASN cc_start: 0.8580 (t0) cc_final: 0.8209 (t0) REVERT: F 271 ARG cc_start: 0.8574 (mtm-85) cc_final: 0.7284 (mtm-85) REVERT: F 358 ASN cc_start: 0.8747 (t0) cc_final: 0.7822 (t0) REVERT: F 374 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7854 (mt-10) REVERT: F 376 GLN cc_start: 0.8864 (pm20) cc_final: 0.8660 (pm20) REVERT: F 383 LEU cc_start: 0.8847 (mm) cc_final: 0.8333 (mt) REVERT: F 397 SER cc_start: 0.8980 (m) cc_final: 0.8556 (p) REVERT: F 402 MET cc_start: 0.8648 (ttp) cc_final: 0.8230 (ttp) REVERT: F 421 GLN cc_start: 0.8913 (tp40) cc_final: 0.8632 (tp40) REVERT: G 287 PHE cc_start: 0.9324 (t80) cc_final: 0.8976 (t80) REVERT: G 330 LYS cc_start: 0.9445 (ptmt) cc_final: 0.9153 (ptmt) REVERT: G 333 GLU cc_start: 0.9196 (tp30) cc_final: 0.8961 (mm-30) REVERT: H 10 PHE cc_start: 0.7098 (m-80) cc_final: 0.6867 (m-80) REVERT: H 24 LYS cc_start: 0.8995 (mttt) cc_final: 0.8792 (mmmt) REVERT: H 55 LYS cc_start: 0.9618 (mtpp) cc_final: 0.9386 (tppt) REVERT: H 57 LEU cc_start: 0.9467 (mt) cc_final: 0.9073 (pp) REVERT: H 67 PHE cc_start: 0.9193 (t80) cc_final: 0.8830 (t80) REVERT: H 68 SER cc_start: 0.9651 (t) cc_final: 0.9135 (p) REVERT: H 88 ASN cc_start: 0.9001 (p0) cc_final: 0.8503 (p0) REVERT: H 133 LYS cc_start: 0.9267 (tttt) cc_final: 0.9023 (tppt) REVERT: H 155 PHE cc_start: 0.8111 (t80) cc_final: 0.7911 (t80) REVERT: H 170 ASN cc_start: 0.8935 (m-40) cc_final: 0.8237 (t0) REVERT: I 38 PHE cc_start: 0.9332 (t80) cc_final: 0.8387 (t80) REVERT: I 49 GLN cc_start: 0.9423 (mm-40) cc_final: 0.9104 (tp-100) REVERT: I 53 ILE cc_start: 0.9347 (mt) cc_final: 0.9010 (mt) REVERT: I 56 TYR cc_start: 0.9426 (t80) cc_final: 0.9194 (t80) REVERT: I 57 TYR cc_start: 0.8813 (m-80) cc_final: 0.8238 (m-80) REVERT: I 61 GLU cc_start: 0.7665 (mm-30) cc_final: 0.6946 (mm-30) REVERT: I 63 GLN cc_start: 0.9146 (mt0) cc_final: 0.8921 (tt0) REVERT: I 92 THR cc_start: 0.9263 (m) cc_final: 0.8966 (p) REVERT: I 93 ASP cc_start: 0.8975 (m-30) cc_final: 0.8692 (m-30) REVERT: I 117 ASP cc_start: 0.8624 (m-30) cc_final: 0.8355 (m-30) REVERT: I 164 ASP cc_start: 0.8195 (t0) cc_final: 0.7965 (p0) REVERT: I 168 ASP cc_start: 0.8241 (t0) cc_final: 0.7835 (t0) REVERT: I 193 SER cc_start: 0.9451 (t) cc_final: 0.9221 (p) REVERT: I 207 MET cc_start: 0.9098 (mmm) cc_final: 0.8763 (mmm) REVERT: I 224 PHE cc_start: 0.7437 (m-80) cc_final: 0.7021 (m-80) REVERT: J 16 MET cc_start: 0.8956 (mmm) cc_final: 0.8591 (mmp) REVERT: J 69 LYS cc_start: 0.9078 (mttt) cc_final: 0.8647 (mmmt) REVERT: J 72 MET cc_start: 0.8562 (tmm) cc_final: 0.8350 (tmm) REVERT: J 82 LYS cc_start: 0.9279 (mttt) cc_final: 0.8916 (tmtt) REVERT: J 89 ASP cc_start: 0.9008 (t70) cc_final: 0.8738 (t0) REVERT: J 134 VAL cc_start: 0.9596 (t) cc_final: 0.9299 (m) REVERT: J 137 ARG cc_start: 0.8320 (mtm180) cc_final: 0.7127 (mtm110) REVERT: J 185 ASN cc_start: 0.8370 (t0) cc_final: 0.8023 (t0) REVERT: J 202 LEU cc_start: 0.9223 (tp) cc_final: 0.8983 (tp) REVERT: J 203 ILE cc_start: 0.9407 (OUTLIER) cc_final: 0.9130 (mt) REVERT: J 207 MET cc_start: 0.8434 (mmm) cc_final: 0.8168 (mmm) REVERT: K 68 LYS cc_start: 0.9301 (mttt) cc_final: 0.8744 (mmtt) REVERT: K 76 MET cc_start: 0.9084 (mmm) cc_final: 0.8777 (mmm) REVERT: K 82 LYS cc_start: 0.9476 (mttt) cc_final: 0.9172 (mmtm) REVERT: K 117 ASP cc_start: 0.9008 (m-30) cc_final: 0.8777 (m-30) REVERT: K 121 LEU cc_start: 0.9239 (tp) cc_final: 0.9039 (tp) REVERT: K 128 LEU cc_start: 0.9361 (mt) cc_final: 0.8949 (mp) REVERT: K 129 GLU cc_start: 0.8686 (mm-30) cc_final: 0.8250 (mm-30) REVERT: K 182 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8002 (tp30) REVERT: K 194 ASN cc_start: 0.8683 (t0) cc_final: 0.7464 (t0) REVERT: K 208 MET cc_start: 0.8617 (mmm) cc_final: 0.7463 (mpp) REVERT: L 6 LYS cc_start: 0.9015 (mmtt) cc_final: 0.8704 (mmmm) REVERT: L 33 HIS cc_start: 0.8246 (m90) cc_final: 0.7654 (m90) REVERT: L 47 GLU cc_start: 0.9227 (mp0) cc_final: 0.8694 (mp0) REVERT: L 53 ARG cc_start: 0.9052 (ttp80) cc_final: 0.8487 (ttp-110) REVERT: L 91 ILE cc_start: 0.9140 (tp) cc_final: 0.8561 (tp) REVERT: M 38 GLU cc_start: 0.9492 (mt-10) cc_final: 0.9275 (pt0) REVERT: M 41 GLN cc_start: 0.9583 (mt0) cc_final: 0.9053 (pt0) REVERT: M 96 LEU cc_start: 0.9127 (pp) cc_final: 0.8611 (pp) REVERT: M 102 PHE cc_start: 0.8150 (m-80) cc_final: 0.7930 (t80) REVERT: M 113 ASN cc_start: 0.8991 (m-40) cc_final: 0.8582 (m-40) REVERT: M 114 TYR cc_start: 0.6884 (t80) cc_final: 0.5959 (t80) REVERT: N 104 CYS cc_start: 0.8954 (m) cc_final: 0.8560 (p) REVERT: N 113 ASN cc_start: 0.8986 (m-40) cc_final: 0.8614 (m110) REVERT: O 27 LYS cc_start: 0.9551 (tptp) cc_final: 0.9226 (tptp) REVERT: O 105 ASP cc_start: 0.8469 (t0) cc_final: 0.7687 (t0) REVERT: O 106 ILE cc_start: 0.8266 (mm) cc_final: 0.8008 (mm) REVERT: Q 31 ARG cc_start: 0.8475 (mtm-85) cc_final: 0.8173 (mtm-85) REVERT: Q 48 ASP cc_start: 0.9148 (m-30) cc_final: 0.8916 (m-30) REVERT: Q 55 TRP cc_start: 0.8603 (m100) cc_final: 0.8035 (m100) REVERT: Q 60 TYR cc_start: 0.8319 (m-10) cc_final: 0.7774 (m-10) REVERT: Q 97 SER cc_start: 0.9343 (m) cc_final: 0.9089 (p) REVERT: Q 101 PHE cc_start: 0.9072 (m-80) cc_final: 0.8372 (m-10) REVERT: Q 115 MET cc_start: 0.8878 (mmm) cc_final: 0.8649 (mtt) REVERT: Q 118 HIS cc_start: 0.8352 (t-90) cc_final: 0.7940 (t-90) REVERT: Q 139 TYR cc_start: 0.8715 (t80) cc_final: 0.8419 (t80) REVERT: Q 155 MET cc_start: 0.8990 (ttm) cc_final: 0.8664 (tpt) REVERT: Q 162 GLN cc_start: 0.9522 (mm-40) cc_final: 0.9127 (tt0) REVERT: Q 181 LEU cc_start: 0.9026 (mt) cc_final: 0.8775 (pp) REVERT: Q 184 HIS cc_start: 0.9537 (OUTLIER) cc_final: 0.8845 (t70) REVERT: Q 188 MET cc_start: 0.8717 (mmp) cc_final: 0.8356 (mmp) REVERT: R 32 CYS cc_start: 0.8990 (m) cc_final: 0.8753 (t) REVERT: R 33 MET cc_start: 0.8873 (tpt) cc_final: 0.8301 (tpp) REVERT: R 42 LEU cc_start: 0.9212 (mm) cc_final: 0.8894 (mm) REVERT: R 46 ARG cc_start: 0.9280 (ttt90) cc_final: 0.8907 (ttm110) REVERT: R 55 TRP cc_start: 0.8357 (m100) cc_final: 0.7831 (m100) REVERT: R 57 GLU cc_start: 0.8684 (tt0) cc_final: 0.8244 (tm-30) REVERT: R 59 ASN cc_start: 0.8678 (m-40) cc_final: 0.8184 (m-40) REVERT: R 61 ARG cc_start: 0.7902 (mmp80) cc_final: 0.7525 (mmp80) REVERT: R 103 MET cc_start: 0.7519 (ptp) cc_final: 0.6985 (ptt) REVERT: R 106 ASP cc_start: 0.9245 (t0) cc_final: 0.8936 (p0) REVERT: R 113 GLU cc_start: 0.9184 (tp30) cc_final: 0.8893 (tm-30) REVERT: R 159 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.9101 (mt) REVERT: R 166 TYR cc_start: 0.9328 (m-80) cc_final: 0.8958 (m-80) REVERT: R 173 GLU cc_start: 0.9564 (mp0) cc_final: 0.9240 (pm20) REVERT: R 213 PHE cc_start: 0.6398 (m-80) cc_final: 0.6048 (m-80) REVERT: R 243 GLN cc_start: 0.9334 (OUTLIER) cc_final: 0.9078 (mp10) REVERT: S 25 LYS cc_start: 0.8667 (mmtt) cc_final: 0.8165 (mmtm) REVERT: S 26 ILE cc_start: 0.9452 (mt) cc_final: 0.9139 (tt) REVERT: S 28 TYR cc_start: 0.8856 (t80) cc_final: 0.8426 (t80) REVERT: S 33 MET cc_start: 0.9050 (OUTLIER) cc_final: 0.8841 (ttt) REVERT: S 49 TYR cc_start: 0.9413 (m-80) cc_final: 0.9149 (m-80) REVERT: S 57 GLU cc_start: 0.9063 (mm-30) cc_final: 0.8721 (mm-30) REVERT: S 87 ILE cc_start: 0.9495 (mt) cc_final: 0.8469 (mt) REVERT: S 90 GLU cc_start: 0.9238 (mm-30) cc_final: 0.8989 (pp20) REVERT: S 91 LEU cc_start: 0.9567 (mm) cc_final: 0.8904 (mm) REVERT: S 113 GLU cc_start: 0.9363 (mt-10) cc_final: 0.9059 (mp0) REVERT: S 115 MET cc_start: 0.9336 (mmm) cc_final: 0.8996 (mmm) REVERT: S 121 LEU cc_start: 0.8857 (mp) cc_final: 0.8585 (tp) REVERT: S 129 LYS cc_start: 0.9383 (mttt) cc_final: 0.9115 (ptpt) REVERT: S 166 TYR cc_start: 0.8934 (m-80) cc_final: 0.8694 (m-80) REVERT: T 58 HIS cc_start: 0.8349 (t70) cc_final: 0.8086 (t-90) REVERT: T 62 LEU cc_start: 0.8080 (mt) cc_final: 0.7841 (mm) REVERT: T 64 ASN cc_start: 0.9425 (m-40) cc_final: 0.9043 (p0) REVERT: T 73 ARG cc_start: 0.9135 (mmm160) cc_final: 0.8432 (tpt90) REVERT: T 77 ARG cc_start: 0.8204 (ttp80) cc_final: 0.7876 (tpt90) REVERT: T 92 HIS cc_start: 0.8318 (m-70) cc_final: 0.7543 (m90) REVERT: T 102 LYS cc_start: 0.8868 (mmtt) cc_final: 0.8188 (mtpp) REVERT: T 125 TYR cc_start: 0.8926 (t80) cc_final: 0.8209 (t80) REVERT: T 127 THR cc_start: 0.8589 (p) cc_final: 0.7645 (p) REVERT: T 135 HIS cc_start: 0.9188 (p90) cc_final: 0.8468 (p90) REVERT: T 136 TYR cc_start: 0.9056 (m-80) cc_final: 0.8227 (m-80) REVERT: T 143 PHE cc_start: 0.9126 (p90) cc_final: 0.8692 (p90) REVERT: T 145 TYR cc_start: 0.9169 (p90) cc_final: 0.7993 (p90) REVERT: T 147 PHE cc_start: 0.8939 (m-80) cc_final: 0.8722 (m-80) REVERT: T 151 PHE cc_start: 0.8898 (t80) cc_final: 0.8617 (t80) REVERT: T 165 ASN cc_start: 0.8743 (t0) cc_final: 0.8401 (m-40) REVERT: T 187 ASP cc_start: 0.9637 (m-30) cc_final: 0.9347 (m-30) REVERT: T 209 ASP cc_start: 0.8374 (m-30) cc_final: 0.8109 (m-30) REVERT: T 218 TRP cc_start: 0.8288 (m100) cc_final: 0.7081 (m100) REVERT: U 65 MET cc_start: 0.8411 (tmm) cc_final: 0.7798 (pmm) REVERT: U 183 TRP cc_start: 0.8837 (t60) cc_final: 0.8417 (t60) REVERT: a 10 MET cc_start: 0.8082 (mmp) cc_final: 0.6795 (mpp) REVERT: a 17 LEU cc_start: 0.8632 (tp) cc_final: 0.8410 (tp) REVERT: a 122 PHE cc_start: 0.9068 (t80) cc_final: 0.8838 (t80) REVERT: a 298 ARG cc_start: 0.9242 (mmm160) cc_final: 0.8874 (mmm160) REVERT: a 299 LYS cc_start: 0.8510 (mtpt) cc_final: 0.8265 (ptpt) REVERT: a 364 TYR cc_start: 0.7826 (t80) cc_final: 0.7436 (t80) REVERT: a 375 GLN cc_start: 0.9218 (tp40) cc_final: 0.8532 (tp40) REVERT: a 379 ASP cc_start: 0.9185 (m-30) cc_final: 0.8407 (m-30) REVERT: a 415 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8937 (mm) REVERT: a 439 MET cc_start: 0.8143 (OUTLIER) cc_final: 0.7733 (ppp) REVERT: a 579 PHE cc_start: 0.8654 (t80) cc_final: 0.8322 (t80) REVERT: a 807 HIS cc_start: 0.9343 (m-70) cc_final: 0.8828 (m-70) REVERT: b 7 LEU cc_start: 0.8696 (mt) cc_final: 0.8378 (tp) REVERT: b 15 PHE cc_start: 0.8816 (t80) cc_final: 0.8285 (t80) REVERT: b 16 TRP cc_start: 0.7957 (m100) cc_final: 0.7706 (m100) REVERT: b 19 MET cc_start: 0.7749 (mtp) cc_final: 0.6523 (mtp) REVERT: b 25 CYS cc_start: 0.8721 (m) cc_final: 0.8353 (t) REVERT: b 26 TYR cc_start: 0.4792 (m-80) cc_final: 0.4136 (m-10) REVERT: b 44 THR cc_start: 0.9212 (p) cc_final: 0.9003 (p) REVERT: b 48 MET cc_start: 0.8986 (ttp) cc_final: 0.8596 (tmm) REVERT: b 67 TRP cc_start: 0.8800 (m-10) cc_final: 0.8295 (m-10) REVERT: b 97 CYS cc_start: 0.9319 (m) cc_final: 0.9095 (m) REVERT: b 103 TYR cc_start: 0.9088 (m-10) cc_final: 0.8296 (m-80) REVERT: b 128 HIS cc_start: 0.7918 (m-70) cc_final: 0.7577 (m-70) REVERT: b 129 ARG cc_start: 0.7838 (ttp80) cc_final: 0.7230 (ttp80) REVERT: b 173 PHE cc_start: 0.8066 (t80) cc_final: 0.7812 (t80) REVERT: b 175 LYS cc_start: 0.9305 (mttt) cc_final: 0.8974 (mtmm) REVERT: b 177 LEU cc_start: 0.8746 (tp) cc_final: 0.8142 (tp) REVERT: b 182 PHE cc_start: 0.9028 (m-10) cc_final: 0.8779 (m-10) REVERT: b 189 PHE cc_start: 0.9448 (m-80) cc_final: 0.9202 (m-80) REVERT: c 336 MET cc_start: 0.8659 (OUTLIER) cc_final: 0.7535 (tpp) REVERT: c 340 GLU cc_start: 0.6123 (tp30) cc_final: 0.5714 (tp30) REVERT: c 373 LYS cc_start: 0.9086 (mmtm) cc_final: 0.8884 (mmtm) REVERT: c 386 TRP cc_start: 0.8372 (m100) cc_final: 0.7268 (m100) REVERT: c 394 GLN cc_start: 0.8320 (tt0) cc_final: 0.7653 (tt0) REVERT: c 421 MET cc_start: 0.8853 (mtm) cc_final: 0.8201 (ptp) REVERT: c 437 LEU cc_start: 0.9503 (tp) cc_final: 0.9279 (tp) REVERT: d 16 LEU cc_start: 0.9020 (mp) cc_final: 0.8814 (mp) REVERT: d 39 CYS cc_start: 0.8531 (m) cc_final: 0.5487 (m) REVERT: d 44 ASP cc_start: 0.8817 (m-30) cc_final: 0.8076 (m-30) REVERT: d 48 HIS cc_start: 0.8758 (m90) cc_final: 0.7928 (m-70) REVERT: d 73 LYS cc_start: 0.9429 (mmtt) cc_final: 0.9003 (mmmm) REVERT: d 76 GLU cc_start: 0.8982 (mt-10) cc_final: 0.8765 (pt0) REVERT: d 87 ASN cc_start: 0.8484 (m-40) cc_final: 0.8274 (t0) REVERT: d 95 SER cc_start: 0.9376 (t) cc_final: 0.8897 (m) REVERT: d 98 ASP cc_start: 0.8590 (m-30) cc_final: 0.8107 (m-30) REVERT: d 179 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8759 (mm-30) REVERT: d 187 LYS cc_start: 0.8992 (tttm) cc_final: 0.8561 (ttmt) REVERT: d 206 ASP cc_start: 0.7893 (m-30) cc_final: 0.7543 (t0) REVERT: d 209 CYS cc_start: 0.8878 (m) cc_final: 0.7175 (m) REVERT: d 213 GLU cc_start: 0.7288 (mt-10) cc_final: 0.6959 (mt-10) REVERT: d 215 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8404 (mm-30) REVERT: d 241 PHE cc_start: 0.8264 (m-10) cc_final: 0.7639 (m-80) REVERT: d 254 GLN cc_start: 0.8951 (OUTLIER) cc_final: 0.8262 (tt0) REVERT: d 265 LYS cc_start: 0.8878 (tttm) cc_final: 0.8385 (tppt) REVERT: d 270 TYR cc_start: 0.8590 (m-10) cc_final: 0.8385 (m-10) REVERT: d 275 LYS cc_start: 0.9169 (tttt) cc_final: 0.8915 (ttmm) REVERT: d 291 GLU cc_start: 0.7814 (mt-10) cc_final: 0.5684 (mt-10) REVERT: d 295 PHE cc_start: 0.8892 (m-80) cc_final: 0.8255 (m-80) REVERT: d 300 LYS cc_start: 0.9372 (tttt) cc_final: 0.8991 (ttmm) REVERT: d 320 LYS cc_start: 0.8830 (mmtt) cc_final: 0.8327 (mmtt) REVERT: d 334 GLU cc_start: 0.8654 (tp30) cc_final: 0.8450 (tp30) REVERT: f 10 LYS cc_start: 0.5980 (mttt) cc_final: 0.5768 (pttm) REVERT: f 59 TYR cc_start: 0.7571 (m-10) cc_final: 0.7277 (m-10) REVERT: f 61 LEU cc_start: 0.9188 (mt) cc_final: 0.8913 (tp) REVERT: f 67 TYR cc_start: 0.7765 (t80) cc_final: 0.7290 (t80) REVERT: g 10 TYR cc_start: 0.9168 (p90) cc_final: 0.8869 (p90) REVERT: g 47 MET cc_start: 0.7976 (mmp) cc_final: 0.7485 (mmp) REVERT: g 48 ARG cc_start: 0.8196 (ttm-80) cc_final: 0.7666 (ttm110) REVERT: g 68 TYR cc_start: 0.8812 (m-10) cc_final: 0.8200 (m-10) REVERT: g 70 LEU cc_start: 0.9439 (tp) cc_final: 0.9185 (mm) REVERT: g 92 GLN cc_start: 0.8951 (mm-40) cc_final: 0.8403 (mm-40) REVERT: g 119 ARG cc_start: 0.8904 (mtp180) cc_final: 0.8157 (mtt180) REVERT: g 128 PHE cc_start: 0.8764 (t80) cc_final: 0.8323 (t80) REVERT: g 131 MET cc_start: 0.9054 (ttp) cc_final: 0.8749 (tmm) REVERT: h 9 GLU cc_start: 0.7974 (tp30) cc_final: 0.7633 (tp30) REVERT: h 13 PHE cc_start: 0.8795 (t80) cc_final: 0.8362 (t80) REVERT: h 17 MET cc_start: 0.9147 (mmp) cc_final: 0.8698 (mmp) REVERT: h 53 MET cc_start: 0.6226 (mmm) cc_final: 0.5073 (ttt) REVERT: h 92 GLN cc_start: 0.9002 (mt0) cc_final: 0.8467 (mm-40) REVERT: h 124 GLN cc_start: 0.8562 (tp-100) cc_final: 0.7743 (tm-30) REVERT: h 140 VAL cc_start: 0.9580 (p) cc_final: 0.8597 (p) REVERT: h 144 TYR cc_start: 0.9325 (m-10) cc_final: 0.8487 (m-80) REVERT: i 44 MET cc_start: 0.8593 (OUTLIER) cc_final: 0.8310 (tpt) REVERT: i 92 GLN cc_start: 0.9353 (mt0) cc_final: 0.9026 (mt0) REVERT: i 108 PHE cc_start: 0.8068 (OUTLIER) cc_final: 0.7744 (m-80) REVERT: i 119 ARG cc_start: 0.8630 (mtm180) cc_final: 0.8379 (mtt180) REVERT: i 128 PHE cc_start: 0.8395 (t80) cc_final: 0.8028 (t80) REVERT: i 140 VAL cc_start: 0.9502 (p) cc_final: 0.9127 (p) REVERT: i 155 LYS cc_start: 0.8407 (mttt) cc_final: 0.7923 (mtpp) REVERT: j 23 MET cc_start: 0.8571 (tpt) cc_final: 0.8348 (tpt) REVERT: j 54 LYS cc_start: 0.8484 (mttt) cc_final: 0.7849 (mtpp) REVERT: j 68 TYR cc_start: 0.8586 (m-80) cc_final: 0.8191 (m-80) REVERT: j 115 ASP cc_start: 0.9070 (t0) cc_final: 0.8862 (t0) REVERT: j 118 VAL cc_start: 0.9268 (t) cc_final: 0.9060 (m) REVERT: j 119 ARG cc_start: 0.8359 (mmt180) cc_final: 0.7942 (tpt90) REVERT: j 139 GLU cc_start: 0.8987 (tm-30) cc_final: 0.8785 (tm-30) REVERT: k 54 LYS cc_start: 0.8507 (mttt) cc_final: 0.8133 (mttp) REVERT: k 119 ARG cc_start: 0.8715 (mtt-85) cc_final: 0.8155 (mtt90) REVERT: k 126 ARG cc_start: 0.8526 (mtp85) cc_final: 0.8122 (mtm110) REVERT: k 144 TYR cc_start: 0.8476 (m-80) cc_final: 0.7816 (m-80) REVERT: l 41 ILE cc_start: 0.9148 (mt) cc_final: 0.8713 (mm) REVERT: l 44 MET cc_start: 0.8847 (tmm) cc_final: 0.8449 (ppp) REVERT: l 48 ARG cc_start: 0.8244 (mpt180) cc_final: 0.8043 (mpt180) REVERT: l 54 LYS cc_start: 0.9002 (mttt) cc_final: 0.8659 (mtpt) REVERT: l 135 LEU cc_start: 0.9346 (mt) cc_final: 0.9042 (mt) REVERT: l 139 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.6921 (tm-30) REVERT: m 131 MET cc_start: 0.8588 (tmm) cc_final: 0.8117 (tmm) REVERT: m 132 ILE cc_start: 0.9262 (mm) cc_final: 0.8834 (mm) REVERT: n 28 MET cc_start: 0.9032 (mmt) cc_final: 0.8792 (mmm) REVERT: n 54 LYS cc_start: 0.7830 (mmtt) cc_final: 0.7488 (mmtt) REVERT: n 92 GLN cc_start: 0.9055 (mt0) cc_final: 0.8634 (mp10) REVERT: n 104 LEU cc_start: 0.8877 (tp) cc_final: 0.8620 (tt) REVERT: n 108 PHE cc_start: 0.7906 (t80) cc_final: 0.7658 (m-80) REVERT: n 128 PHE cc_start: 0.8716 (t80) cc_final: 0.8033 (t80) REVERT: n 131 MET cc_start: 0.8694 (ttp) cc_final: 0.8471 (ttp) REVERT: n 144 TYR cc_start: 0.9146 (m-10) cc_final: 0.8927 (m-80) REVERT: o 53 MET cc_start: 0.8679 (mmm) cc_final: 0.7893 (tmm) REVERT: o 54 LYS cc_start: 0.8172 (mttt) cc_final: 0.7819 (ptpt) REVERT: o 131 MET cc_start: 0.8772 (tmm) cc_final: 0.7814 (tmm) REVERT: o 144 TYR cc_start: 0.8813 (m-10) cc_final: 0.8521 (m-10) REVERT: p 300 ASN cc_start: 0.9087 (OUTLIER) cc_final: 0.8339 (p0) REVERT: p 304 SER cc_start: 0.9446 (p) cc_final: 0.8820 (m) REVERT: p 327 ASN cc_start: 0.9218 (m-40) cc_final: 0.8820 (m110) REVERT: p 330 ASN cc_start: 0.8230 (m-40) cc_final: 0.7684 (m110) outliers start: 300 outliers final: 165 residues processed: 3006 average time/residue: 0.6738 time to fit residues: 3419.4591 Evaluate side-chains 2700 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 188 poor density : 2512 time to evaluate : 6.479 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 33 ASP Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 147 ILE Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 231 GLN Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 287 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain A residue 543 ASN Chi-restraints excluded: chain A residue 574 MET Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 352 SER Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 394 CYS Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 268 ASN Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 309 THR Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 515 ILE Chi-restraints excluded: chain C residue 549 ASP Chi-restraints excluded: chain C residue 603 GLN Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 356 MET Chi-restraints excluded: chain D residue 404 SER Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 255 ASP Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 285 LEU Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 410 MET Chi-restraints excluded: chain E residue 495 ILE Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 277 LEU Chi-restraints excluded: chain F residue 361 ILE Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 116 GLN Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 87 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 172 TYR Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain J residue 66 GLN Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain K residue 83 VAL Chi-restraints excluded: chain K residue 92 THR Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain L residue 18 THR Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 51 THR Chi-restraints excluded: chain L residue 59 ASP Chi-restraints excluded: chain M residue 77 THR Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 102 PHE Chi-restraints excluded: chain O residue 55 PHE Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 85 SER Chi-restraints excluded: chain Q residue 133 LEU Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain R residue 85 SER Chi-restraints excluded: chain R residue 107 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 159 LEU Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 243 GLN Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain S residue 33 MET Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 106 ASP Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 203 TYR Chi-restraints excluded: chain S residue 204 VAL Chi-restraints excluded: chain S residue 216 ILE Chi-restraints excluded: chain S residue 260 LEU Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 99 LEU Chi-restraints excluded: chain T residue 137 TYR Chi-restraints excluded: chain T residue 194 ASN Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain a residue 39 ASP Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 415 LEU Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 452 LEU Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 61 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 96 PHE Chi-restraints excluded: chain b residue 107 MET Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 203 MET Chi-restraints excluded: chain c residue 336 MET Chi-restraints excluded: chain c residue 349 HIS Chi-restraints excluded: chain c residue 360 ILE Chi-restraints excluded: chain c residue 434 THR Chi-restraints excluded: chain d residue 27 VAL Chi-restraints excluded: chain d residue 37 VAL Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 254 GLN Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 301 LEU Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 78 LEU Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 44 MET Chi-restraints excluded: chain i residue 52 ILE Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain i residue 108 PHE Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 65 ILE Chi-restraints excluded: chain j residue 78 ASN Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 91 LEU Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain k residue 7 ASN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 135 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 71 VAL Chi-restraints excluded: chain l residue 72 VAL Chi-restraints excluded: chain l residue 132 ILE Chi-restraints excluded: chain l residue 133 LEU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 82 ASP Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 85 THR Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain p residue 300 ASN Chi-restraints excluded: chain p residue 325 SER Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 453 optimal weight: 2.9990 chunk 253 optimal weight: 0.7980 chunk 679 optimal weight: 0.7980 chunk 555 optimal weight: 20.0000 chunk 225 optimal weight: 0.6980 chunk 817 optimal weight: 8.9990 chunk 883 optimal weight: 0.6980 chunk 728 optimal weight: 2.9990 chunk 811 optimal weight: 6.9990 chunk 278 optimal weight: 0.6980 chunk 656 optimal weight: 9.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 468 HIS ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 573 HIS B 484 GLN C 314 ASN E 161 GLN ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 200 ASN F 385 ASN ** F 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS H 137 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 67 GLN J 67 GLN ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 46 ASN ** M 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 78 GLN ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 66 HIS Q 176 ASN Q 184 HIS ** Q 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 127 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 334 GLN a 365 ASN ** a 504 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 637 GLN ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 249 HIS ** d 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 309 GLN ** d 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7764 moved from start: 0.4649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.101 72516 Z= 0.242 Angle : 0.737 22.265 98011 Z= 0.378 Chirality : 0.045 0.244 11109 Planarity : 0.005 0.067 12543 Dihedral : 5.627 110.039 9847 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 17.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 4.02 % Allowed : 18.47 % Favored : 77.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.05 (0.09), residues: 8999 helix: 0.29 (0.07), residues: 5135 sheet: -0.77 (0.17), residues: 891 loop : -0.08 (0.12), residues: 2973 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.002 TRP G 282 HIS 0.018 0.001 HIS a 802 PHE 0.051 0.002 PHE S 179 TYR 0.052 0.002 TYR b 70 ARG 0.009 0.001 ARG M 26 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2973 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 2664 time to evaluate : 6.526 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 0.9590 (mmm) cc_final: 0.9049 (mmm) REVERT: A 39 MET cc_start: 0.8808 (tpt) cc_final: 0.8501 (tpt) REVERT: A 58 GLU cc_start: 0.7563 (tm-30) cc_final: 0.7145 (tm-30) REVERT: A 117 TYR cc_start: 0.9346 (m-80) cc_final: 0.9133 (m-80) REVERT: A 122 VAL cc_start: 0.8806 (t) cc_final: 0.8585 (m) REVERT: A 172 SER cc_start: 0.9097 (m) cc_final: 0.8615 (p) REVERT: A 262 SER cc_start: 0.9149 (m) cc_final: 0.8720 (t) REVERT: A 282 ASN cc_start: 0.8931 (m-40) cc_final: 0.8708 (m-40) REVERT: A 286 GLU cc_start: 0.8688 (tt0) cc_final: 0.8353 (tt0) REVERT: A 299 ASP cc_start: 0.8482 (m-30) cc_final: 0.8207 (p0) REVERT: A 306 MET cc_start: 0.8722 (tpp) cc_final: 0.8178 (tpp) REVERT: A 335 GLU cc_start: 0.8384 (mt-10) cc_final: 0.8150 (mt-10) REVERT: A 353 ARG cc_start: 0.8203 (mmt90) cc_final: 0.7872 (mmt-90) REVERT: A 360 GLU cc_start: 0.7562 (mt-10) cc_final: 0.7355 (mt-10) REVERT: A 387 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8695 (tp30) REVERT: A 403 SER cc_start: 0.8836 (p) cc_final: 0.8333 (t) REVERT: A 437 LYS cc_start: 0.9225 (mmtt) cc_final: 0.9009 (mmtt) REVERT: A 459 ARG cc_start: 0.8781 (mtp-110) cc_final: 0.8558 (mmm-85) REVERT: A 485 GLU cc_start: 0.9166 (mt-10) cc_final: 0.8754 (tm-30) REVERT: A 508 THR cc_start: 0.9753 (m) cc_final: 0.9431 (p) REVERT: A 509 LEU cc_start: 0.9847 (OUTLIER) cc_final: 0.9400 (pp) REVERT: A 540 MET cc_start: 0.9171 (mmp) cc_final: 0.8095 (mmm) REVERT: A 579 TYR cc_start: 0.9173 (t80) cc_final: 0.8935 (t80) REVERT: A 581 LEU cc_start: 0.9752 (mm) cc_final: 0.9459 (mm) REVERT: A 586 PHE cc_start: 0.9284 (m-80) cc_final: 0.8674 (m-10) REVERT: B 58 GLU cc_start: 0.7430 (mt-10) cc_final: 0.6963 (mt-10) REVERT: B 61 MET cc_start: 0.8131 (OUTLIER) cc_final: 0.7822 (ttp) REVERT: B 95 MET cc_start: 0.9165 (mmm) cc_final: 0.8671 (mmm) REVERT: B 139 LYS cc_start: 0.8537 (OUTLIER) cc_final: 0.8179 (pttm) REVERT: B 252 PHE cc_start: 0.9064 (p90) cc_final: 0.8550 (p90) REVERT: B 254 CYS cc_start: 0.8626 (m) cc_final: 0.8269 (m) REVERT: B 340 MET cc_start: 0.8255 (mtm) cc_final: 0.7882 (ptp) REVERT: B 391 ARG cc_start: 0.8452 (ttp-170) cc_final: 0.8027 (ttp-170) REVERT: B 395 LEU cc_start: 0.8390 (mt) cc_final: 0.8024 (mt) REVERT: B 438 LYS cc_start: 0.9222 (pttt) cc_final: 0.8834 (pttt) REVERT: B 441 GLN cc_start: 0.9037 (mt0) cc_final: 0.8633 (mm-40) REVERT: B 475 LEU cc_start: 0.8990 (mt) cc_final: 0.8775 (mt) REVERT: B 481 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8274 (pt0) REVERT: B 482 ILE cc_start: 0.8915 (mt) cc_final: 0.8610 (mt) REVERT: B 485 GLU cc_start: 0.9057 (mt-10) cc_final: 0.8636 (tp30) REVERT: B 517 ASP cc_start: 0.8833 (m-30) cc_final: 0.8031 (t0) REVERT: B 521 GLN cc_start: 0.8048 (tp40) cc_final: 0.7774 (tp-100) REVERT: B 522 GLN cc_start: 0.8925 (tt0) cc_final: 0.8342 (tt0) REVERT: B 540 MET cc_start: 0.8270 (mtp) cc_final: 0.7741 (mtt) REVERT: B 546 SER cc_start: 0.9307 (t) cc_final: 0.8975 (p) REVERT: B 591 LYS cc_start: 0.9278 (mmmm) cc_final: 0.8703 (tptp) REVERT: B 612 PHE cc_start: 0.9251 (m-80) cc_final: 0.9051 (m-80) REVERT: C 39 MET cc_start: 0.8099 (mtp) cc_final: 0.7792 (mtp) REVERT: C 133 TRP cc_start: 0.8734 (m100) cc_final: 0.8168 (m100) REVERT: C 229 THR cc_start: 0.9507 (m) cc_final: 0.9234 (p) REVERT: C 232 ARG cc_start: 0.8014 (mtm-85) cc_final: 0.7598 (mtm-85) REVERT: C 246 THR cc_start: 0.9404 (m) cc_final: 0.9017 (p) REVERT: C 268 ASN cc_start: 0.8736 (OUTLIER) cc_final: 0.8465 (p0) REVERT: C 270 ASP cc_start: 0.8606 (m-30) cc_final: 0.8228 (m-30) REVERT: C 303 GLU cc_start: 0.9091 (OUTLIER) cc_final: 0.8714 (tp30) REVERT: C 304 SER cc_start: 0.9080 (m) cc_final: 0.8745 (p) REVERT: C 315 THR cc_start: 0.9072 (p) cc_final: 0.8717 (p) REVERT: C 340 MET cc_start: 0.8362 (mtt) cc_final: 0.7855 (mtm) REVERT: C 346 MET cc_start: 0.8849 (ttt) cc_final: 0.8530 (ttt) REVERT: C 349 ASP cc_start: 0.8069 (p0) cc_final: 0.7868 (p0) REVERT: C 354 TRP cc_start: 0.9068 (t60) cc_final: 0.8761 (t60) REVERT: C 361 ILE cc_start: 0.9420 (mt) cc_final: 0.9192 (tp) REVERT: C 406 ILE cc_start: 0.9367 (mt) cc_final: 0.9069 (mm) REVERT: C 442 ARG cc_start: 0.9015 (mtp85) cc_final: 0.8804 (mmm-85) REVERT: C 486 GLU cc_start: 0.8734 (tm-30) cc_final: 0.8512 (tm-30) REVERT: C 520 LEU cc_start: 0.8948 (mt) cc_final: 0.8649 (mm) REVERT: C 540 MET cc_start: 0.7946 (mtp) cc_final: 0.6636 (mtm) REVERT: C 546 SER cc_start: 0.9209 (t) cc_final: 0.8886 (m) REVERT: C 549 ASP cc_start: 0.8803 (OUTLIER) cc_final: 0.8397 (p0) REVERT: C 552 ARG cc_start: 0.8927 (mmm-85) cc_final: 0.8620 (mmm-85) REVERT: C 573 HIS cc_start: 0.8692 (m90) cc_final: 0.8385 (m90) REVERT: C 574 MET cc_start: 0.9038 (mmm) cc_final: 0.8405 (mpp) REVERT: C 584 MET cc_start: 0.8523 (mtm) cc_final: 0.7957 (mtp) REVERT: C 598 LYS cc_start: 0.9534 (pttm) cc_final: 0.9231 (mttp) REVERT: C 601 TYR cc_start: 0.7594 (m-10) cc_final: 0.6760 (m-10) REVERT: C 608 MET cc_start: 0.9075 (mmm) cc_final: 0.8674 (tmm) REVERT: D 70 GLU cc_start: 0.8534 (tt0) cc_final: 0.8166 (tt0) REVERT: D 93 LYS cc_start: 0.9076 (mttt) cc_final: 0.8725 (mtmt) REVERT: D 100 GLU cc_start: 0.8067 (mp0) cc_final: 0.7660 (mp0) REVERT: D 112 CYS cc_start: 0.9364 (t) cc_final: 0.9153 (m) REVERT: D 137 LYS cc_start: 0.8769 (tppt) cc_final: 0.8327 (tppt) REVERT: D 149 ASP cc_start: 0.8906 (t0) cc_final: 0.8550 (m-30) REVERT: D 162 CYS cc_start: 0.8229 (m) cc_final: 0.7041 (m) REVERT: D 320 ARG cc_start: 0.8264 (mmm-85) cc_final: 0.7810 (mmm-85) REVERT: D 342 GLU cc_start: 0.7855 (pt0) cc_final: 0.6506 (pt0) REVERT: D 355 THR cc_start: 0.8911 (m) cc_final: 0.8182 (p) REVERT: D 356 MET cc_start: 0.8321 (mtp) cc_final: 0.8034 (mtp) REVERT: D 426 TYR cc_start: 0.8707 (t80) cc_final: 0.8488 (t80) REVERT: D 465 GLN cc_start: 0.8228 (tt0) cc_final: 0.7927 (mt0) REVERT: D 494 ARG cc_start: 0.8210 (mmp80) cc_final: 0.7906 (mmp80) REVERT: E 78 ASP cc_start: 0.8406 (p0) cc_final: 0.8191 (p0) REVERT: E 119 LEU cc_start: 0.9414 (tp) cc_final: 0.9008 (tt) REVERT: E 135 SER cc_start: 0.8693 (p) cc_final: 0.8037 (t) REVERT: E 148 GLU cc_start: 0.7891 (tp30) cc_final: 0.7642 (tp30) REVERT: E 154 MET cc_start: 0.8313 (mmp) cc_final: 0.8108 (mmt) REVERT: E 171 GLN cc_start: 0.8093 (mt0) cc_final: 0.7647 (mt0) REVERT: E 208 ARG cc_start: 0.7949 (ttm170) cc_final: 0.7601 (ttp-110) REVERT: E 238 MET cc_start: 0.8389 (tpp) cc_final: 0.8150 (tpp) REVERT: E 270 GLU cc_start: 0.8086 (mt-10) cc_final: 0.7713 (tt0) REVERT: E 289 CYS cc_start: 0.8754 (m) cc_final: 0.8171 (t) REVERT: E 374 GLU cc_start: 0.8442 (OUTLIER) cc_final: 0.6893 (mm-30) REVERT: E 421 GLN cc_start: 0.8378 (tp40) cc_final: 0.8111 (mm-40) REVERT: E 435 MET cc_start: 0.9358 (ttt) cc_final: 0.8786 (tmm) REVERT: E 465 GLN cc_start: 0.6913 (tt0) cc_final: 0.6607 (tt0) REVERT: E 503 PHE cc_start: 0.8696 (m-80) cc_final: 0.8360 (m-80) REVERT: F 67 ARG cc_start: 0.7714 (mtt90) cc_final: 0.7330 (mtt90) REVERT: F 70 GLU cc_start: 0.8631 (tt0) cc_final: 0.8354 (tt0) REVERT: F 97 GLN cc_start: 0.8099 (tt0) cc_final: 0.7673 (tt0) REVERT: F 100 GLU cc_start: 0.8425 (mp0) cc_final: 0.8199 (mp0) REVERT: F 132 PHE cc_start: 0.8917 (m-80) cc_final: 0.8562 (m-80) REVERT: F 148 GLU cc_start: 0.7903 (mt-10) cc_final: 0.7259 (mt-10) REVERT: F 201 GLU cc_start: 0.7755 (mp0) cc_final: 0.7247 (mp0) REVERT: F 209 GLN cc_start: 0.7771 (mt0) cc_final: 0.7464 (mt0) REVERT: F 254 MET cc_start: 0.8956 (tpt) cc_final: 0.8722 (tpp) REVERT: F 256 ASN cc_start: 0.8652 (t0) cc_final: 0.8269 (t0) REVERT: F 271 ARG cc_start: 0.8533 (mtm-85) cc_final: 0.8268 (mtm-85) REVERT: F 358 ASN cc_start: 0.8739 (t0) cc_final: 0.7697 (t0) REVERT: F 371 TYR cc_start: 0.7212 (m-80) cc_final: 0.6942 (m-80) REVERT: F 383 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8343 (mt) REVERT: F 385 ASN cc_start: 0.9443 (m-40) cc_final: 0.9023 (m110) REVERT: F 394 VAL cc_start: 0.8820 (m) cc_final: 0.8518 (m) REVERT: F 397 SER cc_start: 0.9037 (m) cc_final: 0.8568 (p) REVERT: F 402 MET cc_start: 0.8803 (ttp) cc_final: 0.8549 (ttp) REVERT: G 5 TRP cc_start: 0.9061 (m-10) cc_final: 0.8774 (m-90) REVERT: G 38 PHE cc_start: 0.7734 (t80) cc_final: 0.7398 (t80) REVERT: G 105 PHE cc_start: 0.8384 (t80) cc_final: 0.7874 (t80) REVERT: G 319 MET cc_start: 0.7802 (mtm) cc_final: 0.7260 (mpp) REVERT: G 333 GLU cc_start: 0.9171 (tp30) cc_final: 0.8942 (mm-30) REVERT: H 10 PHE cc_start: 0.7083 (m-80) cc_final: 0.6875 (m-80) REVERT: H 14 MET cc_start: 0.8254 (mtt) cc_final: 0.7865 (mmt) REVERT: H 24 LYS cc_start: 0.8981 (mttt) cc_final: 0.8767 (mmmt) REVERT: H 55 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9446 (tppt) REVERT: H 67 PHE cc_start: 0.9208 (t80) cc_final: 0.8120 (t80) REVERT: H 68 SER cc_start: 0.9667 (t) cc_final: 0.9127 (p) REVERT: H 71 GLU cc_start: 0.8769 (tt0) cc_final: 0.8454 (mt-10) REVERT: H 88 ASN cc_start: 0.8862 (p0) cc_final: 0.8583 (p0) REVERT: H 106 LEU cc_start: 0.8987 (mm) cc_final: 0.8660 (mm) REVERT: H 133 LYS cc_start: 0.9302 (tttt) cc_final: 0.8994 (tppt) REVERT: H 137 ASN cc_start: 0.8759 (OUTLIER) cc_final: 0.8235 (m-40) REVERT: H 140 LYS cc_start: 0.9353 (mtmm) cc_final: 0.8807 (pttm) REVERT: H 155 PHE cc_start: 0.8235 (t80) cc_final: 0.8034 (t80) REVERT: H 170 ASN cc_start: 0.8901 (m-40) cc_final: 0.8224 (t0) REVERT: H 191 LEU cc_start: 0.8927 (mt) cc_final: 0.8550 (tt) REVERT: H 210 LYS cc_start: 0.9454 (mtmm) cc_final: 0.8656 (mtmm) REVERT: H 213 LYS cc_start: 0.9436 (pttp) cc_final: 0.9182 (pttm) REVERT: I 16 MET cc_start: 0.5172 (mmp) cc_final: 0.4677 (mmm) REVERT: I 49 GLN cc_start: 0.9424 (mm-40) cc_final: 0.8962 (tp-100) REVERT: I 56 TYR cc_start: 0.9524 (t80) cc_final: 0.9280 (t80) REVERT: I 63 GLN cc_start: 0.9120 (mt0) cc_final: 0.8912 (tt0) REVERT: I 117 ASP cc_start: 0.8628 (m-30) cc_final: 0.8366 (m-30) REVERT: I 164 ASP cc_start: 0.8179 (t0) cc_final: 0.7969 (p0) REVERT: I 168 ASP cc_start: 0.8190 (t0) cc_final: 0.7749 (t0) REVERT: I 207 MET cc_start: 0.9120 (mmm) cc_final: 0.8715 (mmm) REVERT: I 216 PHE cc_start: 0.8270 (m-10) cc_final: 0.7916 (m-10) REVERT: J 54 MET cc_start: 0.7541 (mmt) cc_final: 0.6974 (mmt) REVERT: J 69 LYS cc_start: 0.9036 (mttt) cc_final: 0.8576 (mmmt) REVERT: J 72 MET cc_start: 0.8430 (tmm) cc_final: 0.8209 (tmm) REVERT: J 82 LYS cc_start: 0.9299 (mttt) cc_final: 0.8951 (tmtt) REVERT: J 134 VAL cc_start: 0.9489 (t) cc_final: 0.9146 (m) REVERT: J 137 ARG cc_start: 0.8343 (mtm180) cc_final: 0.7944 (mtm-85) REVERT: J 207 MET cc_start: 0.8458 (mmm) cc_final: 0.8208 (mmm) REVERT: K 68 LYS cc_start: 0.9360 (mttt) cc_final: 0.8865 (mttp) REVERT: K 72 MET cc_start: 0.9097 (mtt) cc_final: 0.8644 (mmt) REVERT: K 76 MET cc_start: 0.9084 (mmm) cc_final: 0.8756 (mmm) REVERT: K 117 ASP cc_start: 0.9003 (m-30) cc_final: 0.8757 (m-30) REVERT: K 128 LEU cc_start: 0.9290 (mt) cc_final: 0.8832 (mp) REVERT: K 129 GLU cc_start: 0.8604 (mm-30) cc_final: 0.8338 (mm-30) REVERT: K 132 MET cc_start: 0.8378 (mpp) cc_final: 0.8087 (mpp) REVERT: K 182 GLU cc_start: 0.8116 (mt-10) cc_final: 0.7912 (mm-30) REVERT: K 194 ASN cc_start: 0.8774 (t0) cc_final: 0.8224 (t0) REVERT: K 205 GLN cc_start: 0.8795 (mm-40) cc_final: 0.8245 (mm-40) REVERT: K 208 MET cc_start: 0.8466 (mmm) cc_final: 0.7741 (tpp) REVERT: L 13 ASP cc_start: 0.8629 (p0) cc_final: 0.8325 (p0) REVERT: L 27 GLU cc_start: 0.8608 (tp30) cc_final: 0.8333 (tp30) REVERT: L 37 LEU cc_start: 0.8955 (tp) cc_final: 0.8609 (pp) REVERT: L 53 ARG cc_start: 0.8753 (ttp80) cc_final: 0.8545 (mtm110) REVERT: M 26 ARG cc_start: 0.9379 (ttp80) cc_final: 0.9011 (ttp80) REVERT: M 49 LEU cc_start: 0.9776 (mt) cc_final: 0.9447 (mt) REVERT: M 87 TYR cc_start: 0.8620 (OUTLIER) cc_final: 0.7553 (t80) REVERT: M 105 ASP cc_start: 0.8641 (t0) cc_final: 0.8408 (t0) REVERT: M 113 ASN cc_start: 0.8963 (m-40) cc_final: 0.8695 (m-40) REVERT: N 92 ARG cc_start: 0.8247 (ttp80) cc_final: 0.7890 (ptp-110) REVERT: N 113 ASN cc_start: 0.8904 (m-40) cc_final: 0.8540 (m110) REVERT: O 86 ASN cc_start: 0.9252 (m110) cc_final: 0.8852 (p0) REVERT: O 105 ASP cc_start: 0.8380 (t0) cc_final: 0.7722 (t0) REVERT: O 106 ILE cc_start: 0.8338 (mm) cc_final: 0.8057 (mm) REVERT: Q 55 TRP cc_start: 0.8507 (m100) cc_final: 0.8048 (m100) REVERT: Q 60 TYR cc_start: 0.8207 (m-10) cc_final: 0.7886 (m-10) REVERT: Q 74 CYS cc_start: 0.7755 (m) cc_final: 0.7393 (m) REVERT: Q 97 SER cc_start: 0.9351 (m) cc_final: 0.9144 (p) REVERT: Q 101 PHE cc_start: 0.9123 (m-80) cc_final: 0.8506 (m-10) REVERT: Q 125 ASP cc_start: 0.8623 (t0) cc_final: 0.8276 (t0) REVERT: Q 128 VAL cc_start: 0.9767 (t) cc_final: 0.9035 (p) REVERT: Q 132 GLN cc_start: 0.9530 (mt0) cc_final: 0.9250 (mp10) REVERT: Q 150 ASN cc_start: 0.9193 (OUTLIER) cc_final: 0.8537 (p0) REVERT: Q 161 MET cc_start: 0.9513 (tpp) cc_final: 0.9302 (tmm) REVERT: Q 162 GLN cc_start: 0.9460 (mm-40) cc_final: 0.8932 (tp40) REVERT: Q 175 ILE cc_start: 0.9675 (mt) cc_final: 0.9256 (mt) REVERT: Q 197 TYR cc_start: 0.9232 (OUTLIER) cc_final: 0.8063 (m-80) REVERT: Q 229 MET cc_start: 0.9338 (mmm) cc_final: 0.9100 (mmm) REVERT: R 55 TRP cc_start: 0.8370 (m100) cc_final: 0.7842 (m100) REVERT: R 57 GLU cc_start: 0.8583 (tt0) cc_final: 0.8266 (tm-30) REVERT: R 84 ARG cc_start: 0.9071 (mmm-85) cc_final: 0.8828 (mmm-85) REVERT: R 90 GLU cc_start: 0.9271 (mm-30) cc_final: 0.8633 (pp20) REVERT: R 103 MET cc_start: 0.7745 (ptp) cc_final: 0.7351 (ptp) REVERT: R 113 GLU cc_start: 0.9075 (tp30) cc_final: 0.8847 (tm-30) REVERT: R 159 LEU cc_start: 0.9382 (mt) cc_final: 0.9122 (mt) REVERT: R 161 MET cc_start: 0.8996 (mtt) cc_final: 0.8728 (ptm) REVERT: R 166 TYR cc_start: 0.9274 (m-80) cc_final: 0.8926 (m-80) REVERT: R 173 GLU cc_start: 0.9503 (mp0) cc_final: 0.9263 (pm20) REVERT: R 175 ILE cc_start: 0.9614 (mt) cc_final: 0.9322 (pt) REVERT: R 243 GLN cc_start: 0.9217 (OUTLIER) cc_final: 0.8995 (mp10) REVERT: S 26 ILE cc_start: 0.9466 (mt) cc_final: 0.9164 (tt) REVERT: S 28 TYR cc_start: 0.8793 (t80) cc_final: 0.8536 (t80) REVERT: S 33 MET cc_start: 0.8799 (ttt) cc_final: 0.8507 (ttt) REVERT: S 57 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8808 (tp30) REVERT: S 84 ARG cc_start: 0.9380 (ptp-110) cc_final: 0.8651 (ptm160) REVERT: S 87 ILE cc_start: 0.9494 (mt) cc_final: 0.9051 (mt) REVERT: S 90 GLU cc_start: 0.9244 (mm-30) cc_final: 0.8817 (pt0) REVERT: S 93 ARG cc_start: 0.8129 (ttp80) cc_final: 0.7079 (ttp80) REVERT: S 94 LEU cc_start: 0.9546 (OUTLIER) cc_final: 0.9220 (mm) REVERT: S 113 GLU cc_start: 0.9289 (mt-10) cc_final: 0.9040 (mp0) REVERT: S 115 MET cc_start: 0.9390 (mmm) cc_final: 0.8852 (mmm) REVERT: S 121 LEU cc_start: 0.8903 (mp) cc_final: 0.8209 (tp) REVERT: S 126 TYR cc_start: 0.8338 (m-10) cc_final: 0.7821 (m-10) REVERT: S 130 LEU cc_start: 0.9598 (mp) cc_final: 0.9267 (tp) REVERT: S 139 TYR cc_start: 0.9320 (t80) cc_final: 0.8969 (t80) REVERT: S 166 TYR cc_start: 0.9071 (m-80) cc_final: 0.8742 (m-80) REVERT: S 198 HIS cc_start: 0.8933 (m90) cc_final: 0.8691 (m90) REVERT: T 58 HIS cc_start: 0.8450 (t70) cc_final: 0.8005 (t-90) REVERT: T 64 ASN cc_start: 0.9422 (m-40) cc_final: 0.9086 (p0) REVERT: T 70 LEU cc_start: 0.9428 (mm) cc_final: 0.9155 (pp) REVERT: T 73 ARG cc_start: 0.9158 (mmm160) cc_final: 0.8309 (tpt90) REVERT: T 83 TRP cc_start: 0.8608 (m-10) cc_final: 0.7870 (m-10) REVERT: T 92 HIS cc_start: 0.8427 (m-70) cc_final: 0.7617 (m90) REVERT: T 102 LYS cc_start: 0.8822 (mmtt) cc_final: 0.8129 (mtpp) REVERT: T 125 TYR cc_start: 0.8708 (t80) cc_final: 0.8145 (t80) REVERT: T 127 THR cc_start: 0.8530 (p) cc_final: 0.7820 (p) REVERT: T 136 TYR cc_start: 0.8738 (m-80) cc_final: 0.8117 (m-80) REVERT: T 137 TYR cc_start: 0.7558 (p90) cc_final: 0.6870 (p90) REVERT: T 143 PHE cc_start: 0.9166 (p90) cc_final: 0.8642 (p90) REVERT: T 145 TYR cc_start: 0.9079 (p90) cc_final: 0.7977 (p90) REVERT: T 151 PHE cc_start: 0.8852 (t80) cc_final: 0.8386 (t80) REVERT: T 165 ASN cc_start: 0.8731 (t0) cc_final: 0.8067 (m-40) REVERT: T 202 ASP cc_start: 0.9435 (t0) cc_final: 0.9120 (p0) REVERT: T 211 ILE cc_start: 0.9297 (mm) cc_final: 0.9026 (mm) REVERT: T 218 TRP cc_start: 0.8128 (m100) cc_final: 0.6270 (m100) REVERT: U 183 TRP cc_start: 0.8648 (t60) cc_final: 0.8160 (t60) REVERT: a 10 MET cc_start: 0.7863 (mmp) cc_final: 0.6707 (mpp) REVERT: a 17 LEU cc_start: 0.8568 (tp) cc_final: 0.8303 (tp) REVERT: a 298 ARG cc_start: 0.9271 (mmm160) cc_final: 0.9005 (mmm160) REVERT: a 299 LYS cc_start: 0.8448 (mtpt) cc_final: 0.8068 (mtmt) REVERT: a 324 TRP cc_start: 0.6590 (m-10) cc_final: 0.6314 (m-10) REVERT: a 355 MET cc_start: 0.6050 (mmm) cc_final: 0.4566 (mmm) REVERT: a 375 GLN cc_start: 0.9197 (tp40) cc_final: 0.8548 (tp40) REVERT: a 379 ASP cc_start: 0.9140 (m-30) cc_final: 0.8397 (m-30) REVERT: a 415 LEU cc_start: 0.9269 (OUTLIER) cc_final: 0.9001 (mm) REVERT: a 416 MET cc_start: 0.8457 (mmm) cc_final: 0.7953 (mmm) REVERT: a 439 MET cc_start: 0.8234 (OUTLIER) cc_final: 0.7766 (ppp) REVERT: a 447 ARG cc_start: 0.6392 (ptt-90) cc_final: 0.5358 (mtp-110) REVERT: a 456 PHE cc_start: 0.8890 (m-10) cc_final: 0.8576 (m-10) REVERT: a 540 MET cc_start: 0.8655 (ptp) cc_final: 0.8302 (ptp) REVERT: a 579 PHE cc_start: 0.8626 (t80) cc_final: 0.8385 (t80) REVERT: a 645 MET cc_start: 0.9134 (tpt) cc_final: 0.8588 (mmm) REVERT: a 777 PHE cc_start: 0.8968 (t80) cc_final: 0.8540 (t80) REVERT: a 807 HIS cc_start: 0.9353 (m-70) cc_final: 0.8873 (m-70) REVERT: a 812 GLN cc_start: 0.9440 (mt0) cc_final: 0.9192 (mm-40) REVERT: b 7 LEU cc_start: 0.8526 (mt) cc_final: 0.8286 (tt) REVERT: b 15 PHE cc_start: 0.8881 (t80) cc_final: 0.8349 (t80) REVERT: b 16 TRP cc_start: 0.7853 (m100) cc_final: 0.7633 (m100) REVERT: b 19 MET cc_start: 0.7797 (mtp) cc_final: 0.6637 (mtp) REVERT: b 25 CYS cc_start: 0.8668 (m) cc_final: 0.8360 (t) REVERT: b 26 TYR cc_start: 0.5791 (m-80) cc_final: 0.5039 (m-10) REVERT: b 44 THR cc_start: 0.9186 (p) cc_final: 0.8956 (p) REVERT: b 71 ILE cc_start: 0.9006 (OUTLIER) cc_final: 0.8759 (mp) REVERT: b 97 CYS cc_start: 0.9236 (m) cc_final: 0.8979 (m) REVERT: b 103 TYR cc_start: 0.9000 (m-10) cc_final: 0.8212 (m-80) REVERT: b 113 ASN cc_start: 0.8446 (t0) cc_final: 0.8193 (t0) REVERT: b 126 ILE cc_start: 0.8889 (mm) cc_final: 0.8611 (mm) REVERT: b 128 HIS cc_start: 0.7790 (m-70) cc_final: 0.7491 (m-70) REVERT: b 129 ARG cc_start: 0.8067 (ttp80) cc_final: 0.7683 (ttp80) REVERT: b 175 LYS cc_start: 0.9296 (mttt) cc_final: 0.8966 (mtmm) REVERT: b 180 GLU cc_start: 0.8680 (pt0) cc_final: 0.8346 (pm20) REVERT: c 266 GLN cc_start: 0.8629 (tp-100) cc_final: 0.8130 (tt0) REVERT: c 289 LEU cc_start: 0.8583 (tp) cc_final: 0.8330 (tt) REVERT: c 336 MET cc_start: 0.8637 (OUTLIER) cc_final: 0.7815 (tpp) REVERT: c 339 LEU cc_start: 0.9310 (tp) cc_final: 0.8890 (tp) REVERT: c 386 TRP cc_start: 0.8096 (m100) cc_final: 0.7511 (m100) REVERT: c 394 GLN cc_start: 0.8355 (tt0) cc_final: 0.7788 (tt0) REVERT: c 414 PHE cc_start: 0.2162 (m-80) cc_final: 0.1356 (m-80) REVERT: c 421 MET cc_start: 0.8917 (mtm) cc_final: 0.8004 (ptp) REVERT: c 437 LEU cc_start: 0.9403 (tp) cc_final: 0.9173 (tp) REVERT: d 39 CYS cc_start: 0.8274 (m) cc_final: 0.5521 (m) REVERT: d 44 ASP cc_start: 0.8869 (m-30) cc_final: 0.8047 (m-30) REVERT: d 48 HIS cc_start: 0.8512 (m90) cc_final: 0.7823 (m-70) REVERT: d 95 SER cc_start: 0.9452 (t) cc_final: 0.8931 (m) REVERT: d 98 ASP cc_start: 0.8552 (m-30) cc_final: 0.7984 (m-30) REVERT: d 102 TYR cc_start: 0.8726 (m-10) cc_final: 0.8377 (m-10) REVERT: d 138 MET cc_start: 0.7770 (mmm) cc_final: 0.7444 (mmm) REVERT: d 155 LEU cc_start: 0.9305 (mt) cc_final: 0.8941 (pp) REVERT: d 168 ILE cc_start: 0.7781 (mm) cc_final: 0.7494 (mm) REVERT: d 179 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8702 (mm-30) REVERT: d 213 GLU cc_start: 0.7293 (mt-10) cc_final: 0.6965 (mt-10) REVERT: d 223 ILE cc_start: 0.9187 (OUTLIER) cc_final: 0.8959 (mp) REVERT: d 279 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7942 (mm-30) REVERT: d 295 PHE cc_start: 0.8957 (m-80) cc_final: 0.8689 (m-10) REVERT: d 300 LYS cc_start: 0.9313 (tttt) cc_final: 0.8956 (ttmm) REVERT: e 59 GLN cc_start: 0.9088 (OUTLIER) cc_final: 0.8885 (mp10) REVERT: f 10 LYS cc_start: 0.5980 (mttt) cc_final: 0.5718 (pttm) REVERT: f 59 TYR cc_start: 0.7820 (m-10) cc_final: 0.7443 (m-10) REVERT: f 61 LEU cc_start: 0.9377 (mt) cc_final: 0.9005 (tp) REVERT: f 67 TYR cc_start: 0.7772 (t80) cc_final: 0.7220 (t80) REVERT: g 10 TYR cc_start: 0.9264 (p90) cc_final: 0.8905 (p90) REVERT: g 47 MET cc_start: 0.8136 (mmp) cc_final: 0.7310 (mmp) REVERT: g 48 ARG cc_start: 0.8455 (ttm-80) cc_final: 0.8020 (ttm110) REVERT: g 53 MET cc_start: 0.8586 (mmm) cc_final: 0.8075 (mpp) REVERT: g 56 ILE cc_start: 0.9114 (OUTLIER) cc_final: 0.8851 (mp) REVERT: g 68 TYR cc_start: 0.8753 (m-10) cc_final: 0.8232 (m-80) REVERT: g 70 LEU cc_start: 0.9450 (tp) cc_final: 0.9181 (mm) REVERT: g 92 GLN cc_start: 0.8865 (mm-40) cc_final: 0.8505 (mm-40) REVERT: g 119 ARG cc_start: 0.8920 (mtp180) cc_final: 0.8362 (mtt180) REVERT: g 131 MET cc_start: 0.8950 (ttp) cc_final: 0.8672 (tmm) REVERT: h 9 GLU cc_start: 0.8271 (tp30) cc_final: 0.7858 (tp30) REVERT: h 11 SER cc_start: 0.8708 (p) cc_final: 0.8100 (t) REVERT: h 13 PHE cc_start: 0.8932 (t80) cc_final: 0.8468 (t80) REVERT: h 17 MET cc_start: 0.9149 (mmp) cc_final: 0.8639 (mmp) REVERT: h 53 MET cc_start: 0.6025 (mmm) cc_final: 0.4600 (ttt) REVERT: h 61 MET cc_start: 0.8525 (mtp) cc_final: 0.8051 (mtp) REVERT: h 92 GLN cc_start: 0.8642 (mt0) cc_final: 0.8273 (mm-40) REVERT: h 139 GLU cc_start: 0.8896 (tp30) cc_final: 0.8463 (tp30) REVERT: h 140 VAL cc_start: 0.9556 (p) cc_final: 0.8325 (p) REVERT: h 144 TYR cc_start: 0.9284 (m-10) cc_final: 0.8225 (m-80) REVERT: i 17 MET cc_start: 0.8289 (mtp) cc_final: 0.7821 (mtp) REVERT: i 23 MET cc_start: 0.8646 (tmm) cc_final: 0.8148 (tmm) REVERT: i 123 GLN cc_start: 0.8370 (mm-40) cc_final: 0.8145 (mm-40) REVERT: j 23 MET cc_start: 0.8596 (tpt) cc_final: 0.8233 (tpt) REVERT: j 54 LYS cc_start: 0.8680 (mttt) cc_final: 0.8321 (mtpp) REVERT: j 68 TYR cc_start: 0.8509 (m-80) cc_final: 0.8223 (m-80) REVERT: j 82 ASP cc_start: 0.8110 (t70) cc_final: 0.7894 (t0) REVERT: j 115 ASP cc_start: 0.8963 (t0) cc_final: 0.8736 (t0) REVERT: j 119 ARG cc_start: 0.8308 (mmt180) cc_final: 0.8092 (mmt180) REVERT: j 139 GLU cc_start: 0.9034 (tm-30) cc_final: 0.8780 (tm-30) REVERT: k 54 LYS cc_start: 0.8765 (mttt) cc_final: 0.8312 (mmtp) REVERT: k 87 TYR cc_start: 0.7876 (t80) cc_final: 0.7289 (t80) REVERT: k 126 ARG cc_start: 0.8566 (mtp85) cc_final: 0.8100 (mtm110) REVERT: k 144 TYR cc_start: 0.8381 (m-80) cc_final: 0.8012 (m-80) REVERT: l 11 SER cc_start: 0.9383 (t) cc_final: 0.9138 (m) REVERT: l 54 LYS cc_start: 0.9067 (mttt) cc_final: 0.8689 (mtpt) REVERT: l 135 LEU cc_start: 0.9297 (mt) cc_final: 0.8967 (mt) REVERT: l 139 GLU cc_start: 0.7559 (tm-30) cc_final: 0.7187 (tm-30) REVERT: m 54 LYS cc_start: 0.9008 (OUTLIER) cc_final: 0.8778 (ptmt) REVERT: m 131 MET cc_start: 0.8747 (tmm) cc_final: 0.8087 (tmm) REVERT: m 132 ILE cc_start: 0.9302 (mm) cc_final: 0.8933 (mm) REVERT: n 47 MET cc_start: 0.7746 (ptp) cc_final: 0.7462 (ptp) REVERT: n 54 LYS cc_start: 0.7715 (mmtt) cc_final: 0.7237 (mmtt) REVERT: n 90 PHE cc_start: 0.9171 (m-80) cc_final: 0.8886 (m-80) REVERT: n 92 GLN cc_start: 0.9038 (mt0) cc_final: 0.8614 (mp10) REVERT: n 108 PHE cc_start: 0.7826 (t80) cc_final: 0.7574 (m-80) REVERT: n 128 PHE cc_start: 0.8732 (t80) cc_final: 0.8170 (t80) REVERT: n 144 TYR cc_start: 0.9261 (m-10) cc_final: 0.9059 (m-80) REVERT: o 48 ARG cc_start: 0.8216 (mmm-85) cc_final: 0.8002 (mmm-85) REVERT: o 53 MET cc_start: 0.8676 (mmm) cc_final: 0.7821 (tmm) REVERT: o 54 LYS cc_start: 0.8109 (mttt) cc_final: 0.7848 (ptpt) REVERT: o 133 LEU cc_start: 0.9103 (OUTLIER) cc_final: 0.8865 (tt) REVERT: p 300 ASN cc_start: 0.9140 (OUTLIER) cc_final: 0.8322 (p0) REVERT: p 303 TYR cc_start: 0.8695 (t80) cc_final: 0.8489 (t80) REVERT: p 304 SER cc_start: 0.9512 (p) cc_final: 0.8813 (m) REVERT: p 327 ASN cc_start: 0.9074 (m-40) cc_final: 0.8794 (m110) REVERT: p 330 ASN cc_start: 0.8293 (m-40) cc_final: 0.7692 (m110) outliers start: 309 outliers final: 187 residues processed: 2781 average time/residue: 0.6655 time to fit residues: 3134.3698 Evaluate side-chains 2651 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 2440 time to evaluate : 6.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 346 MET Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 543 ASN Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 136 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 484 GLN Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain C residue 61 MET Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 268 ASN Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 418 SER Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 549 ASP Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 161 GLN Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 285 LEU Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 495 ILE Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 361 ILE Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 406 ILE Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 91 ILE Chi-restraints excluded: chain I residue 159 THR Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain J residue 92 THR Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain K residue 54 MET Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 51 THR Chi-restraints excluded: chain L residue 59 ASP Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 110 ILE Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 102 PHE Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 102 PHE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 197 TYR Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 243 GLN Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 103 MET Chi-restraints excluded: chain S residue 106 ASP Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 203 TYR Chi-restraints excluded: chain S residue 216 ILE Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 69 GLN Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 194 ASN Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain T residue 216 GLU Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain U residue 190 HIS Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 257 MET Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 415 LEU Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 580 MET Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 20 ILE Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 96 PHE Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain b residue 203 MET Chi-restraints excluded: chain c residue 336 MET Chi-restraints excluded: chain c residue 347 VAL Chi-restraints excluded: chain c residue 349 HIS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 360 ILE Chi-restraints excluded: chain c residue 432 ILE Chi-restraints excluded: chain d residue 37 VAL Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 132 LEU Chi-restraints excluded: chain d residue 173 LEU Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 223 ILE Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 309 GLN Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain g residue 56 ILE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain h residue 34 THR Chi-restraints excluded: chain h residue 55 SER Chi-restraints excluded: chain h residue 72 VAL Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 108 PHE Chi-restraints excluded: chain i residue 44 MET Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 65 ILE Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 91 LEU Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain j residue 154 THR Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 45 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 75 LEU Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 82 ASP Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 133 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 34 THR Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 59 VAL Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 123 GLN Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 300 ASN Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 808 optimal weight: 1.9990 chunk 614 optimal weight: 30.0000 chunk 424 optimal weight: 0.8980 chunk 90 optimal weight: 3.9990 chunk 390 optimal weight: 0.1980 chunk 549 optimal weight: 3.9990 chunk 820 optimal weight: 2.9990 chunk 868 optimal weight: 0.8980 chunk 428 optimal weight: 5.9990 chunk 777 optimal weight: 5.9990 chunk 234 optimal weight: 0.9980 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 171 GLN D 209 GLN E 161 GLN ** E 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS H 137 ASN ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 78 GLN ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 19 HIS ** R 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 127 HIS R 131 ASN ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 21 GLN S 134 ASN ** T 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 128 HIS ** T 190 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 356 GLN ** a 504 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 548 HIS ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 399 ASN ** d 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 88 HIS d 152 ASN ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 309 GLN ** d 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 78 ASN ** i 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.5091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 72516 Z= 0.248 Angle : 0.712 15.428 98011 Z= 0.364 Chirality : 0.044 0.271 11109 Planarity : 0.005 0.124 12543 Dihedral : 5.394 109.558 9844 Min Nonbonded Distance : 2.011 Molprobity Statistics. All-atom Clashscore : 19.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.99 % Favored : 97.01 % Rotamer: Outliers : 4.11 % Allowed : 20.34 % Favored : 75.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.12 (0.09), residues: 8999 helix: 0.21 (0.07), residues: 5019 sheet: -0.85 (0.16), residues: 985 loop : 0.01 (0.12), residues: 2995 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP a 188 HIS 0.019 0.001 HIS a 802 PHE 0.038 0.002 PHE G 64 TYR 0.044 0.002 TYR b 70 ARG 0.011 0.001 ARG T 73 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2862 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 2546 time to evaluate : 6.435 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 MET cc_start: 0.9553 (mmm) cc_final: 0.8935 (mmm) REVERT: A 39 MET cc_start: 0.8827 (tpt) cc_final: 0.8469 (tpt) REVERT: A 58 GLU cc_start: 0.7570 (tm-30) cc_final: 0.7097 (tm-30) REVERT: A 65 GLN cc_start: 0.8818 (tp40) cc_final: 0.8472 (tt0) REVERT: A 117 TYR cc_start: 0.9345 (m-80) cc_final: 0.9116 (m-80) REVERT: A 122 VAL cc_start: 0.8816 (t) cc_final: 0.8566 (m) REVERT: A 172 SER cc_start: 0.9110 (m) cc_final: 0.8524 (p) REVERT: A 262 SER cc_start: 0.9281 (m) cc_final: 0.8902 (p) REVERT: A 286 GLU cc_start: 0.8623 (tt0) cc_final: 0.8270 (tt0) REVERT: A 306 MET cc_start: 0.8766 (tpp) cc_final: 0.8271 (tpp) REVERT: A 353 ARG cc_start: 0.8287 (mmt90) cc_final: 0.7950 (mmt-90) REVERT: A 387 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8710 (tp30) REVERT: A 403 SER cc_start: 0.8840 (p) cc_final: 0.8377 (t) REVERT: A 437 LYS cc_start: 0.9293 (mmtt) cc_final: 0.9051 (mmtt) REVERT: A 476 ARG cc_start: 0.9171 (ttp-110) cc_final: 0.8830 (ttp-110) REVERT: A 485 GLU cc_start: 0.9141 (mt-10) cc_final: 0.8774 (tm-30) REVERT: A 509 LEU cc_start: 0.9886 (OUTLIER) cc_final: 0.9559 (pp) REVERT: A 540 MET cc_start: 0.9322 (mmp) cc_final: 0.8378 (mmm) REVERT: A 548 TYR cc_start: 0.9332 (t80) cc_final: 0.9084 (t80) REVERT: A 553 ARG cc_start: 0.9091 (tmm-80) cc_final: 0.8834 (ttp80) REVERT: A 567 TRP cc_start: 0.8852 (t60) cc_final: 0.8393 (t60) REVERT: A 574 MET cc_start: 0.8600 (tmm) cc_final: 0.8315 (tmm) REVERT: A 579 TYR cc_start: 0.9141 (t80) cc_final: 0.8885 (t80) REVERT: A 586 PHE cc_start: 0.9244 (m-80) cc_final: 0.8837 (m-10) REVERT: A 612 PHE cc_start: 0.9361 (m-80) cc_final: 0.9027 (m-80) REVERT: B 58 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7082 (mt-10) REVERT: B 61 MET cc_start: 0.8102 (OUTLIER) cc_final: 0.7881 (ttm) REVERT: B 95 MET cc_start: 0.9142 (mmm) cc_final: 0.8651 (mmm) REVERT: B 136 ILE cc_start: 0.8976 (OUTLIER) cc_final: 0.8701 (pt) REVERT: B 139 LYS cc_start: 0.8597 (OUTLIER) cc_final: 0.8287 (pttm) REVERT: B 252 PHE cc_start: 0.9021 (p90) cc_final: 0.8556 (p90) REVERT: B 254 CYS cc_start: 0.8521 (m) cc_final: 0.8200 (m) REVERT: B 391 ARG cc_start: 0.8410 (ttp-170) cc_final: 0.7932 (ttp-170) REVERT: B 438 LYS cc_start: 0.9237 (pttt) cc_final: 0.8924 (pttt) REVERT: B 441 GLN cc_start: 0.9079 (mt0) cc_final: 0.8638 (mm-40) REVERT: B 481 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8266 (mt-10) REVERT: B 482 ILE cc_start: 0.8862 (mt) cc_final: 0.8574 (mt) REVERT: B 484 GLN cc_start: 0.9115 (OUTLIER) cc_final: 0.8630 (tm-30) REVERT: B 485 GLU cc_start: 0.9063 (mt-10) cc_final: 0.8546 (tp30) REVERT: B 489 LEU cc_start: 0.9102 (mt) cc_final: 0.7354 (mt) REVERT: B 517 ASP cc_start: 0.8834 (m-30) cc_final: 0.7578 (t0) REVERT: B 522 GLN cc_start: 0.8810 (tt0) cc_final: 0.8379 (tt0) REVERT: B 550 MET cc_start: 0.8567 (mtp) cc_final: 0.7717 (mtm) REVERT: B 553 ARG cc_start: 0.9023 (ttp80) cc_final: 0.8406 (ttp80) REVERT: B 591 LYS cc_start: 0.9313 (mmmm) cc_final: 0.8704 (tptp) REVERT: C 133 TRP cc_start: 0.8734 (m100) cc_final: 0.8140 (m100) REVERT: C 151 ASP cc_start: 0.8227 (m-30) cc_final: 0.7916 (m-30) REVERT: C 224 ASN cc_start: 0.8799 (p0) cc_final: 0.8458 (p0) REVERT: C 229 THR cc_start: 0.9413 (m) cc_final: 0.9118 (p) REVERT: C 232 ARG cc_start: 0.8003 (mtm-85) cc_final: 0.7530 (mtm-85) REVERT: C 246 THR cc_start: 0.9382 (m) cc_final: 0.8892 (p) REVERT: C 270 ASP cc_start: 0.8556 (m-30) cc_final: 0.8174 (m-30) REVERT: C 303 GLU cc_start: 0.9169 (OUTLIER) cc_final: 0.8848 (tp30) REVERT: C 304 SER cc_start: 0.9058 (m) cc_final: 0.8775 (p) REVERT: C 314 ASN cc_start: 0.7783 (t0) cc_final: 0.7508 (t0) REVERT: C 315 THR cc_start: 0.9032 (p) cc_final: 0.8821 (p) REVERT: C 340 MET cc_start: 0.8278 (mtt) cc_final: 0.7560 (mtt) REVERT: C 346 MET cc_start: 0.8811 (ttt) cc_final: 0.8489 (ttt) REVERT: C 406 ILE cc_start: 0.9352 (mt) cc_final: 0.9068 (mm) REVERT: C 485 GLU cc_start: 0.8874 (mt-10) cc_final: 0.8664 (mt-10) REVERT: C 486 GLU cc_start: 0.8748 (tm-30) cc_final: 0.8472 (tm-30) REVERT: C 503 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7521 (mm-30) REVERT: C 520 LEU cc_start: 0.8977 (mt) cc_final: 0.8681 (mm) REVERT: C 540 MET cc_start: 0.7979 (mtp) cc_final: 0.7195 (mtm) REVERT: C 546 SER cc_start: 0.9192 (t) cc_final: 0.8919 (m) REVERT: C 549 ASP cc_start: 0.8712 (OUTLIER) cc_final: 0.8413 (p0) REVERT: C 571 ARG cc_start: 0.8961 (ttp-170) cc_final: 0.8747 (ttm110) REVERT: C 573 HIS cc_start: 0.8684 (m90) cc_final: 0.8360 (m90) REVERT: C 574 MET cc_start: 0.9050 (mmm) cc_final: 0.8507 (mpp) REVERT: C 584 MET cc_start: 0.8420 (mtm) cc_final: 0.8037 (mtp) REVERT: C 586 PHE cc_start: 0.8918 (m-10) cc_final: 0.8673 (m-10) REVERT: C 598 LYS cc_start: 0.9547 (pttm) cc_final: 0.9247 (mttp) REVERT: C 601 TYR cc_start: 0.7588 (m-10) cc_final: 0.6750 (m-10) REVERT: C 612 PHE cc_start: 0.9356 (m-80) cc_final: 0.8655 (m-80) REVERT: C 613 ARG cc_start: 0.9592 (mtt180) cc_final: 0.9363 (mtp85) REVERT: D 70 GLU cc_start: 0.8585 (tt0) cc_final: 0.8232 (tt0) REVERT: D 100 GLU cc_start: 0.8094 (mp0) cc_final: 0.7683 (mp0) REVERT: D 112 CYS cc_start: 0.9354 (t) cc_final: 0.9119 (m) REVERT: D 123 VAL cc_start: 0.8678 (t) cc_final: 0.8366 (m) REVERT: D 125 GLU cc_start: 0.9018 (OUTLIER) cc_final: 0.8717 (tt0) REVERT: D 137 LYS cc_start: 0.8748 (tppt) cc_final: 0.8427 (tppt) REVERT: D 149 ASP cc_start: 0.8943 (t0) cc_final: 0.8452 (m-30) REVERT: D 153 ILE cc_start: 0.9421 (tt) cc_final: 0.9105 (pt) REVERT: D 162 CYS cc_start: 0.7982 (m) cc_final: 0.7343 (m) REVERT: D 168 GLU cc_start: 0.6679 (tp30) cc_final: 0.6435 (tp30) REVERT: D 256 ASN cc_start: 0.7259 (m110) cc_final: 0.6744 (p0) REVERT: D 284 PHE cc_start: 0.9335 (t80) cc_final: 0.9043 (t80) REVERT: D 314 ARG cc_start: 0.8789 (ttm110) cc_final: 0.8515 (ttm110) REVERT: D 320 ARG cc_start: 0.8183 (mmm-85) cc_final: 0.7806 (mmm-85) REVERT: D 342 GLU cc_start: 0.7739 (pt0) cc_final: 0.7113 (pt0) REVERT: D 355 THR cc_start: 0.8919 (m) cc_final: 0.8187 (p) REVERT: D 356 MET cc_start: 0.8294 (mtp) cc_final: 0.7979 (mtp) REVERT: D 465 GLN cc_start: 0.8357 (tt0) cc_final: 0.7992 (mt0) REVERT: D 494 ARG cc_start: 0.8183 (mmp80) cc_final: 0.7861 (mmp80) REVERT: E 117 ASP cc_start: 0.8613 (t0) cc_final: 0.8358 (t0) REVERT: E 119 LEU cc_start: 0.9419 (tp) cc_final: 0.8984 (tt) REVERT: E 132 PHE cc_start: 0.8300 (m-80) cc_final: 0.7562 (m-10) REVERT: E 135 SER cc_start: 0.8711 (p) cc_final: 0.8174 (t) REVERT: E 148 GLU cc_start: 0.7894 (tp30) cc_final: 0.7580 (tp30) REVERT: E 152 ASP cc_start: 0.9052 (t0) cc_final: 0.8843 (t0) REVERT: E 170 ILE cc_start: 0.8013 (OUTLIER) cc_final: 0.7154 (tt) REVERT: E 171 GLN cc_start: 0.8252 (mt0) cc_final: 0.7759 (mt0) REVERT: E 208 ARG cc_start: 0.7946 (ttm170) cc_final: 0.7566 (ttp-110) REVERT: E 238 MET cc_start: 0.8383 (tpp) cc_final: 0.8056 (tpp) REVERT: E 250 GLU cc_start: 0.8792 (tt0) cc_final: 0.8548 (tm-30) REVERT: E 270 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7864 (tt0) REVERT: E 289 CYS cc_start: 0.8767 (m) cc_final: 0.8078 (t) REVERT: E 328 TYR cc_start: 0.9155 (t80) cc_final: 0.8783 (t80) REVERT: E 374 GLU cc_start: 0.8458 (OUTLIER) cc_final: 0.6817 (mm-30) REVERT: E 421 GLN cc_start: 0.8434 (tp40) cc_final: 0.8107 (mm-40) REVERT: E 465 GLN cc_start: 0.7105 (tt0) cc_final: 0.6768 (tt0) REVERT: E 478 ASP cc_start: 0.8942 (m-30) cc_final: 0.8708 (m-30) REVERT: E 481 TRP cc_start: 0.8765 (m100) cc_final: 0.8456 (m100) REVERT: E 503 PHE cc_start: 0.8684 (m-80) cc_final: 0.8194 (m-80) REVERT: F 70 GLU cc_start: 0.8686 (tt0) cc_final: 0.8428 (tt0) REVERT: F 97 GLN cc_start: 0.8127 (tt0) cc_final: 0.7738 (tt0) REVERT: F 100 GLU cc_start: 0.8331 (mp0) cc_final: 0.8097 (mp0) REVERT: F 127 MET cc_start: 0.8461 (mtp) cc_final: 0.7931 (mtp) REVERT: F 132 PHE cc_start: 0.9068 (m-80) cc_final: 0.8765 (m-80) REVERT: F 201 GLU cc_start: 0.7745 (mp0) cc_final: 0.7268 (mp0) REVERT: F 209 GLN cc_start: 0.7944 (mt0) cc_final: 0.7590 (mt0) REVERT: F 256 ASN cc_start: 0.8693 (t0) cc_final: 0.8298 (t0) REVERT: F 270 GLU cc_start: 0.8398 (tt0) cc_final: 0.8017 (tt0) REVERT: F 271 ARG cc_start: 0.8564 (mtm-85) cc_final: 0.8257 (mtm-85) REVERT: F 327 MET cc_start: 0.8371 (tmm) cc_final: 0.7869 (tmm) REVERT: F 358 ASN cc_start: 0.8610 (t0) cc_final: 0.7595 (t0) REVERT: F 367 ASP cc_start: 0.8614 (t0) cc_final: 0.8337 (t0) REVERT: F 371 TYR cc_start: 0.7276 (m-80) cc_final: 0.6673 (m-80) REVERT: F 383 LEU cc_start: 0.8862 (OUTLIER) cc_final: 0.8375 (mt) REVERT: F 386 ARG cc_start: 0.9205 (mmm-85) cc_final: 0.8875 (tpp80) REVERT: F 389 TYR cc_start: 0.8485 (t80) cc_final: 0.8199 (t80) REVERT: F 394 VAL cc_start: 0.8788 (m) cc_final: 0.8503 (m) REVERT: F 397 SER cc_start: 0.9055 (m) cc_final: 0.8570 (p) REVERT: F 402 MET cc_start: 0.8891 (ttp) cc_final: 0.8433 (ttp) REVERT: G 5 TRP cc_start: 0.9086 (m-10) cc_final: 0.8769 (m-90) REVERT: G 38 PHE cc_start: 0.7687 (t80) cc_final: 0.7287 (t80) REVERT: G 319 MET cc_start: 0.7730 (mtm) cc_final: 0.7237 (mpp) REVERT: H 10 PHE cc_start: 0.7203 (m-80) cc_final: 0.6880 (m-80) REVERT: H 14 MET cc_start: 0.8286 (mtt) cc_final: 0.7900 (mmt) REVERT: H 19 MET cc_start: 0.8564 (mmm) cc_final: 0.8351 (mmp) REVERT: H 24 LYS cc_start: 0.8984 (mttt) cc_final: 0.8752 (mmmt) REVERT: H 55 LYS cc_start: 0.9645 (mtpp) cc_final: 0.9412 (tppt) REVERT: H 64 GLU cc_start: 0.8689 (mm-30) cc_final: 0.8427 (mm-30) REVERT: H 67 PHE cc_start: 0.9251 (t80) cc_final: 0.8371 (t80) REVERT: H 68 SER cc_start: 0.9653 (t) cc_final: 0.9188 (p) REVERT: H 88 ASN cc_start: 0.8814 (p0) cc_final: 0.8597 (p0) REVERT: H 93 LYS cc_start: 0.9165 (ptmt) cc_final: 0.8844 (pttp) REVERT: H 106 LEU cc_start: 0.9015 (mm) cc_final: 0.8781 (mm) REVERT: H 130 GLN cc_start: 0.7747 (mt0) cc_final: 0.7538 (mp10) REVERT: H 133 LYS cc_start: 0.9340 (tttt) cc_final: 0.8987 (tppt) REVERT: H 137 ASN cc_start: 0.8768 (OUTLIER) cc_final: 0.8187 (m-40) REVERT: H 140 LYS cc_start: 0.9400 (mtmm) cc_final: 0.8980 (mtmm) REVERT: H 170 ASN cc_start: 0.8885 (m-40) cc_final: 0.8252 (t0) REVERT: H 186 TYR cc_start: 0.8464 (t80) cc_final: 0.7676 (t80) REVERT: H 191 LEU cc_start: 0.8926 (mt) cc_final: 0.8503 (tt) REVERT: H 213 LYS cc_start: 0.9424 (pttp) cc_final: 0.9151 (pttp) REVERT: I 16 MET cc_start: 0.5038 (mmp) cc_final: 0.4652 (mmm) REVERT: I 56 TYR cc_start: 0.9433 (t80) cc_final: 0.9180 (t80) REVERT: I 117 ASP cc_start: 0.8637 (m-30) cc_final: 0.8395 (m-30) REVERT: I 168 ASP cc_start: 0.8219 (t0) cc_final: 0.7790 (t0) REVERT: I 207 MET cc_start: 0.9094 (mmm) cc_final: 0.8544 (mmm) REVERT: I 216 PHE cc_start: 0.8376 (m-10) cc_final: 0.7947 (m-10) REVERT: J 54 MET cc_start: 0.7280 (mmt) cc_final: 0.6831 (mmt) REVERT: J 68 LYS cc_start: 0.9248 (tttt) cc_final: 0.9006 (tptt) REVERT: J 69 LYS cc_start: 0.9043 (mttt) cc_final: 0.8610 (mmmt) REVERT: J 72 MET cc_start: 0.8326 (tmm) cc_final: 0.7867 (tmm) REVERT: J 76 MET cc_start: 0.8941 (mtt) cc_final: 0.8686 (mtt) REVERT: J 82 LYS cc_start: 0.9298 (mttt) cc_final: 0.8985 (tmtt) REVERT: J 134 VAL cc_start: 0.9433 (t) cc_final: 0.9114 (m) REVERT: J 137 ARG cc_start: 0.8382 (mtm180) cc_final: 0.7401 (mtm110) REVERT: J 207 MET cc_start: 0.8538 (mmm) cc_final: 0.8030 (mmm) REVERT: J 224 PHE cc_start: 0.8020 (m-80) cc_final: 0.7647 (m-80) REVERT: K 68 LYS cc_start: 0.9371 (mttt) cc_final: 0.8892 (pttm) REVERT: K 72 MET cc_start: 0.9156 (mtt) cc_final: 0.8546 (mmt) REVERT: K 76 MET cc_start: 0.9111 (mmm) cc_final: 0.8775 (mmm) REVERT: K 117 ASP cc_start: 0.8988 (m-30) cc_final: 0.8783 (m-30) REVERT: K 128 LEU cc_start: 0.9165 (mt) cc_final: 0.8656 (mp) REVERT: K 129 GLU cc_start: 0.8501 (mm-30) cc_final: 0.8182 (mm-30) REVERT: K 132 MET cc_start: 0.8427 (mpp) cc_final: 0.8110 (mpp) REVERT: K 168 ASP cc_start: 0.8936 (t0) cc_final: 0.8649 (t0) REVERT: K 194 ASN cc_start: 0.8805 (t0) cc_final: 0.8056 (t0) REVERT: K 201 ASP cc_start: 0.8656 (p0) cc_final: 0.8454 (p0) REVERT: K 205 GLN cc_start: 0.8845 (mm-40) cc_final: 0.8289 (mm-40) REVERT: K 208 MET cc_start: 0.8494 (mmm) cc_final: 0.7651 (mpp) REVERT: L 33 HIS cc_start: 0.7891 (m90) cc_final: 0.7529 (m90) REVERT: L 37 LEU cc_start: 0.8942 (tp) cc_final: 0.8686 (pp) REVERT: M 26 ARG cc_start: 0.9219 (ttp80) cc_final: 0.8997 (ttp80) REVERT: M 85 GLN cc_start: 0.9524 (mm-40) cc_final: 0.9290 (mm-40) REVERT: M 86 ASN cc_start: 0.9090 (p0) cc_final: 0.8880 (p0) REVERT: M 87 TYR cc_start: 0.8683 (OUTLIER) cc_final: 0.7757 (t80) REVERT: M 102 PHE cc_start: 0.8101 (t80) cc_final: 0.7483 (t80) REVERT: M 107 ARG cc_start: 0.8313 (mtp85) cc_final: 0.8071 (mtm-85) REVERT: N 48 ARG cc_start: 0.9255 (tpm170) cc_final: 0.8936 (tpm170) REVERT: N 113 ASN cc_start: 0.8876 (m-40) cc_final: 0.8491 (m110) REVERT: O 83 ILE cc_start: 0.9426 (mm) cc_final: 0.9062 (mp) REVERT: O 86 ASN cc_start: 0.9214 (m110) cc_final: 0.8798 (p0) REVERT: O 105 ASP cc_start: 0.8368 (t0) cc_final: 0.7566 (t0) REVERT: O 107 ARG cc_start: 0.8717 (ttp-110) cc_final: 0.7780 (ttm-80) REVERT: Q 46 ARG cc_start: 0.8974 (ttm110) cc_final: 0.8447 (ttm110) REVERT: Q 55 TRP cc_start: 0.8708 (m100) cc_final: 0.8232 (m100) REVERT: Q 60 TYR cc_start: 0.8269 (m-10) cc_final: 0.7973 (m-10) REVERT: Q 74 CYS cc_start: 0.7864 (m) cc_final: 0.7463 (m) REVERT: Q 92 LEU cc_start: 0.9399 (tt) cc_final: 0.9091 (mm) REVERT: Q 97 SER cc_start: 0.9382 (m) cc_final: 0.9154 (p) REVERT: Q 101 PHE cc_start: 0.9260 (m-80) cc_final: 0.8587 (m-10) REVERT: Q 125 ASP cc_start: 0.8830 (t0) cc_final: 0.8551 (t0) REVERT: Q 132 GLN cc_start: 0.9530 (mt0) cc_final: 0.9196 (mp10) REVERT: Q 150 ASN cc_start: 0.9173 (OUTLIER) cc_final: 0.8595 (p0) REVERT: Q 155 MET cc_start: 0.9253 (tpt) cc_final: 0.9008 (mmm) REVERT: Q 161 MET cc_start: 0.9487 (tpp) cc_final: 0.9138 (tmm) REVERT: Q 166 TYR cc_start: 0.8615 (m-80) cc_final: 0.7789 (m-80) REVERT: Q 181 LEU cc_start: 0.9230 (mt) cc_final: 0.8999 (pp) REVERT: Q 184 HIS cc_start: 0.9726 (OUTLIER) cc_final: 0.9095 (t-90) REVERT: Q 188 MET cc_start: 0.8887 (mmp) cc_final: 0.8677 (mmp) REVERT: Q 197 TYR cc_start: 0.9251 (OUTLIER) cc_final: 0.8094 (m-80) REVERT: Q 213 PHE cc_start: 0.8243 (m-80) cc_final: 0.7937 (m-80) REVERT: Q 229 MET cc_start: 0.9403 (mmm) cc_final: 0.9028 (mmm) REVERT: R 55 TRP cc_start: 0.8339 (m100) cc_final: 0.8049 (m100) REVERT: R 90 GLU cc_start: 0.9354 (mm-30) cc_final: 0.8652 (pp20) REVERT: R 101 PHE cc_start: 0.9168 (m-80) cc_final: 0.8699 (m-80) REVERT: R 103 MET cc_start: 0.7950 (ptp) cc_final: 0.7524 (ptp) REVERT: R 113 GLU cc_start: 0.9019 (tp30) cc_final: 0.8779 (tm-30) REVERT: R 155 MET cc_start: 0.9260 (mtm) cc_final: 0.8957 (mmm) REVERT: R 166 TYR cc_start: 0.9292 (m-80) cc_final: 0.8854 (m-80) REVERT: R 173 GLU cc_start: 0.9532 (mp0) cc_final: 0.9210 (pm20) REVERT: R 213 PHE cc_start: 0.6868 (m-80) cc_final: 0.6095 (m-80) REVERT: R 243 GLN cc_start: 0.9183 (OUTLIER) cc_final: 0.8956 (mp10) REVERT: S 28 TYR cc_start: 0.8764 (t80) cc_final: 0.8468 (t80) REVERT: S 57 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8833 (tp30) REVERT: S 84 ARG cc_start: 0.9300 (ptp-110) cc_final: 0.8822 (ptm160) REVERT: S 87 ILE cc_start: 0.9506 (mt) cc_final: 0.9054 (mt) REVERT: S 90 GLU cc_start: 0.9217 (mm-30) cc_final: 0.8979 (pt0) REVERT: S 93 ARG cc_start: 0.8180 (ttp80) cc_final: 0.7127 (ttp80) REVERT: S 115 MET cc_start: 0.9424 (mmm) cc_final: 0.8940 (mmm) REVERT: S 121 LEU cc_start: 0.8890 (mp) cc_final: 0.8270 (tp) REVERT: S 126 TYR cc_start: 0.8621 (m-10) cc_final: 0.8322 (m-10) REVERT: S 130 LEU cc_start: 0.9621 (mp) cc_final: 0.9305 (tp) REVERT: S 139 TYR cc_start: 0.9261 (t80) cc_final: 0.8945 (t80) REVERT: S 200 PHE cc_start: 0.8646 (m-80) cc_final: 0.8020 (m-80) REVERT: T 58 HIS cc_start: 0.8541 (t70) cc_final: 0.7787 (t-90) REVERT: T 73 ARG cc_start: 0.9265 (mmm160) cc_final: 0.8577 (tpt90) REVERT: T 83 TRP cc_start: 0.8812 (m-10) cc_final: 0.8484 (m-10) REVERT: T 92 HIS cc_start: 0.8390 (m-70) cc_final: 0.7953 (m90) REVERT: T 101 ARG cc_start: 0.9090 (ptp-110) cc_final: 0.8836 (ptp-110) REVERT: T 106 LEU cc_start: 0.8525 (tp) cc_final: 0.8216 (tt) REVERT: T 116 ASP cc_start: 0.9190 (p0) cc_final: 0.8655 (p0) REVERT: T 125 TYR cc_start: 0.8859 (t80) cc_final: 0.8311 (t80) REVERT: T 127 THR cc_start: 0.8345 (p) cc_final: 0.7867 (p) REVERT: T 131 ARG cc_start: 0.8810 (ptp90) cc_final: 0.8310 (ptp90) REVERT: T 136 TYR cc_start: 0.8646 (m-80) cc_final: 0.8176 (m-80) REVERT: T 143 PHE cc_start: 0.9204 (p90) cc_final: 0.8843 (p90) REVERT: T 151 PHE cc_start: 0.9008 (t80) cc_final: 0.8447 (t80) REVERT: T 165 ASN cc_start: 0.8497 (t0) cc_final: 0.8179 (m-40) REVERT: T 202 ASP cc_start: 0.9446 (t0) cc_final: 0.9169 (p0) REVERT: T 218 TRP cc_start: 0.8004 (m100) cc_final: 0.5998 (m100) REVERT: U 183 TRP cc_start: 0.8660 (t60) cc_final: 0.8137 (t60) REVERT: a 10 MET cc_start: 0.7879 (mmp) cc_final: 0.7425 (mmp) REVERT: a 17 LEU cc_start: 0.8670 (tp) cc_final: 0.8410 (tp) REVERT: a 69 GLU cc_start: 0.8309 (mt-10) cc_final: 0.7818 (mm-30) REVERT: a 298 ARG cc_start: 0.9284 (mmm160) cc_final: 0.8993 (mmm160) REVERT: a 299 LYS cc_start: 0.8262 (mtpt) cc_final: 0.7758 (mtmt) REVERT: a 324 TRP cc_start: 0.6583 (m-10) cc_final: 0.6383 (m-10) REVERT: a 375 GLN cc_start: 0.9154 (tp40) cc_final: 0.8551 (tp40) REVERT: a 379 ASP cc_start: 0.9125 (m-30) cc_final: 0.8386 (m-30) REVERT: a 416 MET cc_start: 0.8551 (mmm) cc_final: 0.8146 (mmm) REVERT: a 417 THR cc_start: 0.9368 (m) cc_final: 0.9122 (p) REVERT: a 439 MET cc_start: 0.8349 (OUTLIER) cc_final: 0.7909 (ppp) REVERT: a 455 LEU cc_start: 0.8657 (mt) cc_final: 0.8434 (tt) REVERT: a 540 MET cc_start: 0.8679 (ptp) cc_final: 0.8456 (ptp) REVERT: a 579 PHE cc_start: 0.8637 (t80) cc_final: 0.8374 (t80) REVERT: a 594 LYS cc_start: 0.9065 (tptm) cc_final: 0.8688 (tptm) REVERT: a 645 MET cc_start: 0.9146 (tpt) cc_final: 0.8595 (mmm) REVERT: a 718 MET cc_start: 0.5372 (mmp) cc_final: 0.5036 (mmp) REVERT: a 743 TRP cc_start: 0.8458 (t60) cc_final: 0.8202 (t60) REVERT: a 777 PHE cc_start: 0.9075 (t80) cc_final: 0.8838 (t80) REVERT: a 794 MET cc_start: 0.7917 (tmm) cc_final: 0.6289 (tmm) REVERT: a 795 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7964 (mm-30) REVERT: a 807 HIS cc_start: 0.9258 (m-70) cc_final: 0.9009 (m-70) REVERT: b 7 LEU cc_start: 0.8570 (mt) cc_final: 0.8292 (tt) REVERT: b 15 PHE cc_start: 0.8888 (t80) cc_final: 0.8355 (t80) REVERT: b 19 MET cc_start: 0.7864 (mtp) cc_final: 0.7162 (mtp) REVERT: b 25 CYS cc_start: 0.8653 (m) cc_final: 0.8392 (t) REVERT: b 48 MET cc_start: 0.8876 (tmm) cc_final: 0.8655 (tmm) REVERT: b 71 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8717 (mp) REVERT: b 103 TYR cc_start: 0.8924 (m-10) cc_final: 0.8208 (m-80) REVERT: b 113 ASN cc_start: 0.8453 (t0) cc_final: 0.8094 (t0) REVERT: b 126 ILE cc_start: 0.8995 (mm) cc_final: 0.8741 (mm) REVERT: b 128 HIS cc_start: 0.7783 (m-70) cc_final: 0.7507 (m-70) REVERT: b 129 ARG cc_start: 0.8122 (ttp80) cc_final: 0.7776 (ttp80) REVERT: b 175 LYS cc_start: 0.9251 (mttt) cc_final: 0.8873 (mtmm) REVERT: b 180 GLU cc_start: 0.8743 (pt0) cc_final: 0.8057 (pm20) REVERT: b 200 ARG cc_start: 0.7508 (mmp-170) cc_final: 0.7247 (mmm160) REVERT: c 266 GLN cc_start: 0.8344 (tp-100) cc_final: 0.7801 (tt0) REVERT: c 336 MET cc_start: 0.8690 (ttm) cc_final: 0.7850 (tpp) REVERT: c 386 TRP cc_start: 0.7981 (m100) cc_final: 0.7709 (m100) REVERT: c 387 GLN cc_start: 0.7775 (mp10) cc_final: 0.7488 (mp10) REVERT: c 394 GLN cc_start: 0.8205 (tt0) cc_final: 0.7419 (tt0) REVERT: c 396 GLN cc_start: 0.9156 (tt0) cc_final: 0.8298 (tm-30) REVERT: c 414 PHE cc_start: 0.2193 (m-80) cc_final: 0.1403 (m-80) REVERT: c 421 MET cc_start: 0.8847 (mtm) cc_final: 0.7957 (ptp) REVERT: c 437 LEU cc_start: 0.9311 (tp) cc_final: 0.9050 (tp) REVERT: c 450 ASP cc_start: 0.8315 (t0) cc_final: 0.8062 (t0) REVERT: d 39 CYS cc_start: 0.7811 (m) cc_final: 0.4575 (m) REVERT: d 44 ASP cc_start: 0.8880 (m-30) cc_final: 0.8106 (m-30) REVERT: d 48 HIS cc_start: 0.8500 (m90) cc_final: 0.7856 (m-70) REVERT: d 73 LYS cc_start: 0.9452 (mmmt) cc_final: 0.8737 (mmmm) REVERT: d 76 GLU cc_start: 0.8820 (mt-10) cc_final: 0.8547 (mt-10) REVERT: d 95 SER cc_start: 0.9434 (t) cc_final: 0.8929 (m) REVERT: d 98 ASP cc_start: 0.8581 (m-30) cc_final: 0.8126 (m-30) REVERT: d 138 MET cc_start: 0.7925 (mmm) cc_final: 0.7574 (mmm) REVERT: d 179 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8552 (mm-30) REVERT: d 231 GLU cc_start: 0.8680 (mp0) cc_final: 0.8387 (pm20) REVERT: d 279 GLU cc_start: 0.8170 (mm-30) cc_final: 0.7958 (mm-30) REVERT: d 295 PHE cc_start: 0.9034 (m-80) cc_final: 0.8648 (m-10) REVERT: d 298 GLU cc_start: 0.8933 (tt0) cc_final: 0.8315 (tt0) REVERT: d 300 LYS cc_start: 0.9300 (tttt) cc_final: 0.8945 (ttmm) REVERT: d 321 LEU cc_start: 0.9254 (mt) cc_final: 0.9008 (mt) REVERT: d 323 GLU cc_start: 0.8654 (tm-30) cc_final: 0.8294 (tm-30) REVERT: d 325 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.7700 (tp30) REVERT: e 40 MET cc_start: 0.2358 (ptp) cc_final: 0.2070 (ptp) REVERT: e 59 GLN cc_start: 0.9013 (OUTLIER) cc_final: 0.8762 (mp10) REVERT: f 10 LYS cc_start: 0.6095 (mttt) cc_final: 0.5808 (pttm) REVERT: f 61 LEU cc_start: 0.9407 (mt) cc_final: 0.9034 (tp) REVERT: f 67 TYR cc_start: 0.7782 (t80) cc_final: 0.7168 (t80) REVERT: g 10 TYR cc_start: 0.9257 (p90) cc_final: 0.8829 (p90) REVERT: g 47 MET cc_start: 0.8300 (mmp) cc_final: 0.7570 (mmp) REVERT: g 48 ARG cc_start: 0.8278 (ttm-80) cc_final: 0.8011 (ttm110) REVERT: g 51 LEU cc_start: 0.9275 (tt) cc_final: 0.8974 (mm) REVERT: g 68 TYR cc_start: 0.8707 (m-10) cc_final: 0.8207 (m-80) REVERT: g 70 LEU cc_start: 0.9497 (tp) cc_final: 0.9218 (mm) REVERT: g 92 GLN cc_start: 0.8846 (mm-40) cc_final: 0.8508 (mm-40) REVERT: g 110 ILE cc_start: 0.9111 (mt) cc_final: 0.8737 (tt) REVERT: g 119 ARG cc_start: 0.8986 (mtp180) cc_final: 0.8716 (mtt-85) REVERT: g 131 MET cc_start: 0.8930 (ttp) cc_final: 0.8688 (ttt) REVERT: h 11 SER cc_start: 0.8731 (p) cc_final: 0.8145 (t) REVERT: h 13 PHE cc_start: 0.9052 (t80) cc_final: 0.8719 (t80) REVERT: h 17 MET cc_start: 0.9279 (mmp) cc_final: 0.8804 (mmp) REVERT: h 44 MET cc_start: 0.8568 (tpp) cc_final: 0.8105 (mmm) REVERT: h 53 MET cc_start: 0.6321 (mmm) cc_final: 0.5344 (ttt) REVERT: h 61 MET cc_start: 0.8646 (mtp) cc_final: 0.8223 (mtt) REVERT: h 92 GLN cc_start: 0.8585 (mt0) cc_final: 0.8305 (mm-40) REVERT: h 139 GLU cc_start: 0.8916 (tp30) cc_final: 0.8342 (tp30) REVERT: h 140 VAL cc_start: 0.9566 (p) cc_final: 0.8474 (p) REVERT: h 144 TYR cc_start: 0.9353 (m-10) cc_final: 0.8595 (m-80) REVERT: i 123 GLN cc_start: 0.8418 (mm-40) cc_final: 0.8021 (mm-40) REVERT: j 54 LYS cc_start: 0.8727 (mttt) cc_final: 0.8362 (mtpp) REVERT: j 67 ILE cc_start: 0.9462 (mm) cc_final: 0.9260 (mm) REVERT: j 68 TYR cc_start: 0.8539 (m-10) cc_final: 0.8235 (m-80) REVERT: j 82 ASP cc_start: 0.8094 (t70) cc_final: 0.7878 (t0) REVERT: j 119 ARG cc_start: 0.8237 (mmt180) cc_final: 0.7898 (mmt180) REVERT: j 139 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8986 (tm-30) REVERT: j 144 TYR cc_start: 0.9071 (m-80) cc_final: 0.8571 (m-80) REVERT: k 54 LYS cc_start: 0.8740 (mttt) cc_final: 0.8322 (mmtp) REVERT: k 87 TYR cc_start: 0.7957 (t80) cc_final: 0.7210 (t80) REVERT: k 88 ARG cc_start: 0.7979 (mmm-85) cc_final: 0.7725 (mmm-85) REVERT: k 126 ARG cc_start: 0.8486 (mtp85) cc_final: 0.8094 (mtp180) REVERT: k 144 TYR cc_start: 0.8465 (m-80) cc_final: 0.8024 (m-80) REVERT: l 11 SER cc_start: 0.9359 (t) cc_final: 0.9144 (m) REVERT: l 54 LYS cc_start: 0.8923 (mttt) cc_final: 0.8553 (ttpt) REVERT: l 104 LEU cc_start: 0.9187 (tp) cc_final: 0.8826 (tp) REVERT: l 135 LEU cc_start: 0.9347 (mt) cc_final: 0.9074 (mt) REVERT: l 139 GLU cc_start: 0.7539 (tm-30) cc_final: 0.7084 (tm-30) REVERT: m 25 PHE cc_start: 0.9233 (m-80) cc_final: 0.9013 (m-10) REVERT: m 131 MET cc_start: 0.8608 (tmm) cc_final: 0.8119 (tmm) REVERT: m 132 ILE cc_start: 0.9344 (mm) cc_final: 0.8901 (mm) REVERT: n 54 LYS cc_start: 0.7688 (mmtt) cc_final: 0.7175 (mmtt) REVERT: n 108 PHE cc_start: 0.7870 (t80) cc_final: 0.7617 (m-80) REVERT: n 128 PHE cc_start: 0.8712 (t80) cc_final: 0.8045 (t80) REVERT: o 48 ARG cc_start: 0.8178 (mmm-85) cc_final: 0.7966 (mmm-85) REVERT: o 53 MET cc_start: 0.8710 (mmm) cc_final: 0.7889 (tmm) REVERT: o 54 LYS cc_start: 0.8164 (mttt) cc_final: 0.7824 (ptpt) REVERT: o 131 MET cc_start: 0.8818 (tmm) cc_final: 0.7923 (tmm) REVERT: o 133 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8886 (tt) REVERT: o 144 TYR cc_start: 0.8851 (m-10) cc_final: 0.8574 (m-10) REVERT: p 300 ASN cc_start: 0.9131 (OUTLIER) cc_final: 0.8335 (p0) REVERT: p 304 SER cc_start: 0.9426 (p) cc_final: 0.8780 (m) REVERT: p 330 ASN cc_start: 0.8438 (m-40) cc_final: 0.7827 (m110) outliers start: 316 outliers final: 211 residues processed: 2679 average time/residue: 0.6870 time to fit residues: 3095.1590 Evaluate side-chains 2623 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 2389 time to evaluate : 6.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 166 ILE Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 309 THR Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain A residue 350 SER Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain B residue 61 MET Chi-restraints excluded: chain B residue 136 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 484 GLN Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 418 SER Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 549 ASP Chi-restraints excluded: chain C residue 596 LYS Chi-restraints excluded: chain C residue 603 GLN Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 127 MET Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 62 ASP Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 121 LEU Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 54 MET Chi-restraints excluded: chain I residue 92 THR Chi-restraints excluded: chain I residue 187 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain J residue 92 THR Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 51 THR Chi-restraints excluded: chain L residue 59 ASP Chi-restraints excluded: chain L residue 74 VAL Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain L residue 103 ASP Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 110 ILE Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain O residue 102 PHE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 197 TYR Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 243 GLN Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 106 ASP Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 134 ASN Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 203 TYR Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 69 GLN Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 164 ILE Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain U residue 190 HIS Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 292 VAL Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 580 MET Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 586 TYR Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 31 LEU Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 96 PHE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 349 HIS Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain c residue 360 ILE Chi-restraints excluded: chain c residue 432 ILE Chi-restraints excluded: chain d residue 37 VAL Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 132 LEU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 301 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 325 GLU Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain f residue 62 TYR Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 6 ASN Chi-restraints excluded: chain h residue 72 VAL Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 108 PHE Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 65 ILE Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 127 LEU Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain j residue 154 THR Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 65 ILE Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 45 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 75 LEU Chi-restraints excluded: chain m residue 82 ASP Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 133 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 59 VAL Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain o residue 135 LEU Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 300 ASN Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 723 optimal weight: 9.9990 chunk 493 optimal weight: 6.9990 chunk 12 optimal weight: 3.9990 chunk 647 optimal weight: 9.9990 chunk 358 optimal weight: 1.9990 chunk 741 optimal weight: 0.8980 chunk 600 optimal weight: 10.0000 chunk 1 optimal weight: 2.9990 chunk 443 optimal weight: 0.3980 chunk 779 optimal weight: 0.5980 chunk 219 optimal weight: 2.9990 overall best weight: 1.3784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 444 HIS ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 397 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 171 GLN ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 161 GLN E 209 GLN ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 385 ASN ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 214 ASN G 336 HIS H 137 ASN I 63 GLN ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 77 ASN K 78 GLN M 113 ASN ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 128 HIS ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 504 ASN ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 548 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 152 ASN ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 328 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 68 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 124 GLN ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 330 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7815 moved from start: 0.5419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 72516 Z= 0.274 Angle : 0.722 13.503 98011 Z= 0.368 Chirality : 0.044 0.303 11109 Planarity : 0.005 0.082 12543 Dihedral : 5.322 109.098 9844 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 19.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.19 % Favored : 96.81 % Rotamer: Outliers : 4.89 % Allowed : 21.37 % Favored : 73.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.17 (0.09), residues: 8999 helix: 0.16 (0.07), residues: 5026 sheet: -0.84 (0.16), residues: 992 loop : -0.01 (0.12), residues: 2981 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP G 282 HIS 0.019 0.001 HIS a 802 PHE 0.054 0.002 PHE g 108 TYR 0.051 0.002 TYR J 56 ARG 0.012 0.001 ARG C 553 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2876 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 2500 time to evaluate : 7.097 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 0.9500 (mmm) cc_final: 0.8894 (mmm) REVERT: A 39 MET cc_start: 0.8823 (tpt) cc_final: 0.8507 (tpt) REVERT: A 58 GLU cc_start: 0.7616 (tm-30) cc_final: 0.7096 (tm-30) REVERT: A 117 TYR cc_start: 0.9381 (m-80) cc_final: 0.9132 (m-80) REVERT: A 122 VAL cc_start: 0.8926 (t) cc_final: 0.8664 (m) REVERT: A 172 SER cc_start: 0.9129 (m) cc_final: 0.8542 (p) REVERT: A 201 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7419 (mp0) REVERT: A 262 SER cc_start: 0.9306 (m) cc_final: 0.9012 (p) REVERT: A 286 GLU cc_start: 0.8605 (tt0) cc_final: 0.8098 (tt0) REVERT: A 306 MET cc_start: 0.8757 (tpp) cc_final: 0.8303 (tpp) REVERT: A 353 ARG cc_start: 0.8426 (mmt90) cc_final: 0.7934 (mmt-90) REVERT: A 387 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8752 (tp30) REVERT: A 403 SER cc_start: 0.8885 (p) cc_final: 0.8394 (t) REVERT: A 476 ARG cc_start: 0.9157 (ttp-110) cc_final: 0.8931 (ttp-110) REVERT: A 480 LYS cc_start: 0.9326 (tttm) cc_final: 0.8933 (tttm) REVERT: A 481 GLU cc_start: 0.9233 (mm-30) cc_final: 0.8691 (mm-30) REVERT: A 485 GLU cc_start: 0.9161 (mt-10) cc_final: 0.8877 (tm-30) REVERT: A 540 MET cc_start: 0.9196 (mmp) cc_final: 0.8252 (mmm) REVERT: A 548 TYR cc_start: 0.9367 (t80) cc_final: 0.9124 (t80) REVERT: A 550 MET cc_start: 0.9541 (mtp) cc_final: 0.9194 (mtp) REVERT: A 552 ARG cc_start: 0.9404 (ptm-80) cc_final: 0.9085 (ttp-110) REVERT: A 553 ARG cc_start: 0.9233 (tmm-80) cc_final: 0.9009 (tmm-80) REVERT: A 574 MET cc_start: 0.8646 (tmm) cc_final: 0.8395 (tmm) REVERT: A 579 TYR cc_start: 0.9125 (t80) cc_final: 0.8830 (t80) REVERT: A 586 PHE cc_start: 0.9178 (m-10) cc_final: 0.8817 (m-10) REVERT: B 58 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7202 (mt-10) REVERT: B 89 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7370 (mt-10) REVERT: B 95 MET cc_start: 0.9057 (mmm) cc_final: 0.8497 (mmm) REVERT: B 136 ILE cc_start: 0.9076 (OUTLIER) cc_final: 0.8827 (pt) REVERT: B 139 LYS cc_start: 0.8578 (OUTLIER) cc_final: 0.8281 (pttm) REVERT: B 252 PHE cc_start: 0.9084 (p90) cc_final: 0.8599 (p90) REVERT: B 254 CYS cc_start: 0.8428 (m) cc_final: 0.8142 (m) REVERT: B 391 ARG cc_start: 0.8514 (ttp-170) cc_final: 0.8184 (ttp-170) REVERT: B 393 LYS cc_start: 0.8554 (ttmt) cc_final: 0.8214 (ttmt) REVERT: B 438 LYS cc_start: 0.9268 (pttt) cc_final: 0.8859 (pttt) REVERT: B 441 GLN cc_start: 0.9082 (mt0) cc_final: 0.8664 (mm110) REVERT: B 482 ILE cc_start: 0.8854 (mt) cc_final: 0.8618 (mt) REVERT: B 485 GLU cc_start: 0.9079 (mt-10) cc_final: 0.8849 (tp30) REVERT: B 513 LYS cc_start: 0.9520 (OUTLIER) cc_final: 0.9234 (ttpp) REVERT: B 517 ASP cc_start: 0.8501 (m-30) cc_final: 0.7609 (t0) REVERT: B 520 LEU cc_start: 0.8145 (OUTLIER) cc_final: 0.7867 (mp) REVERT: B 522 GLN cc_start: 0.9052 (tt0) cc_final: 0.8575 (tt0) REVERT: B 540 MET cc_start: 0.8021 (mtp) cc_final: 0.7501 (mtm) REVERT: B 550 MET cc_start: 0.8617 (mtp) cc_final: 0.7655 (mtm) REVERT: B 553 ARG cc_start: 0.9004 (ttp80) cc_final: 0.8524 (ttp80) REVERT: B 591 LYS cc_start: 0.9332 (mmmm) cc_final: 0.8715 (tptp) REVERT: B 613 ARG cc_start: 0.9584 (ptp-110) cc_final: 0.9199 (ptp90) REVERT: C 133 TRP cc_start: 0.8794 (m100) cc_final: 0.8431 (m100) REVERT: C 151 ASP cc_start: 0.8220 (m-30) cc_final: 0.7981 (m-30) REVERT: C 224 ASN cc_start: 0.8738 (p0) cc_final: 0.8375 (p0) REVERT: C 229 THR cc_start: 0.9440 (m) cc_final: 0.9144 (p) REVERT: C 246 THR cc_start: 0.9516 (m) cc_final: 0.8964 (p) REVERT: C 270 ASP cc_start: 0.8572 (m-30) cc_final: 0.8200 (m-30) REVERT: C 275 VAL cc_start: 0.9318 (t) cc_final: 0.8896 (m) REVERT: C 303 GLU cc_start: 0.9191 (OUTLIER) cc_final: 0.8744 (tp30) REVERT: C 304 SER cc_start: 0.9052 (m) cc_final: 0.8772 (p) REVERT: C 340 MET cc_start: 0.8257 (mtm) cc_final: 0.7441 (mtt) REVERT: C 346 MET cc_start: 0.8744 (ttt) cc_final: 0.8275 (ttt) REVERT: C 406 ILE cc_start: 0.9353 (mt) cc_final: 0.9033 (mm) REVERT: C 442 ARG cc_start: 0.9031 (mtp85) cc_final: 0.8744 (mmt90) REVERT: C 485 GLU cc_start: 0.8996 (mt-10) cc_final: 0.8714 (mt-10) REVERT: C 486 GLU cc_start: 0.8756 (tm-30) cc_final: 0.8543 (tm-30) REVERT: C 540 MET cc_start: 0.8058 (mtp) cc_final: 0.6920 (mmm) REVERT: C 573 HIS cc_start: 0.8733 (m90) cc_final: 0.8469 (m90) REVERT: C 574 MET cc_start: 0.9039 (mmm) cc_final: 0.8521 (mpp) REVERT: C 586 PHE cc_start: 0.8915 (m-10) cc_final: 0.8711 (m-10) REVERT: C 598 LYS cc_start: 0.9562 (pttm) cc_final: 0.9268 (mttp) REVERT: C 612 PHE cc_start: 0.9308 (m-80) cc_final: 0.8747 (m-80) REVERT: C 613 ARG cc_start: 0.9655 (mtt180) cc_final: 0.9280 (mtp85) REVERT: D 39 TYR cc_start: 0.8101 (OUTLIER) cc_final: 0.7619 (p90) REVERT: D 70 GLU cc_start: 0.8586 (tt0) cc_final: 0.8242 (tt0) REVERT: D 112 CYS cc_start: 0.9394 (t) cc_final: 0.9183 (m) REVERT: D 125 GLU cc_start: 0.9027 (OUTLIER) cc_final: 0.8769 (tt0) REVERT: D 137 LYS cc_start: 0.8765 (tppt) cc_final: 0.8435 (tppt) REVERT: D 149 ASP cc_start: 0.8989 (t0) cc_final: 0.8502 (m-30) REVERT: D 153 ILE cc_start: 0.9435 (tt) cc_final: 0.9035 (pt) REVERT: D 162 CYS cc_start: 0.7908 (m) cc_final: 0.6775 (m) REVERT: D 242 ARG cc_start: 0.8522 (ttp-170) cc_final: 0.8312 (ttm170) REVERT: D 256 ASN cc_start: 0.7282 (m110) cc_final: 0.6794 (p0) REVERT: D 314 ARG cc_start: 0.8840 (ttm110) cc_final: 0.8543 (ttm110) REVERT: D 320 ARG cc_start: 0.8172 (mmm-85) cc_final: 0.7794 (mmm-85) REVERT: D 342 GLU cc_start: 0.7544 (pt0) cc_final: 0.6385 (pt0) REVERT: D 355 THR cc_start: 0.8932 (m) cc_final: 0.8175 (p) REVERT: D 356 MET cc_start: 0.8277 (mtp) cc_final: 0.7914 (mtp) REVERT: D 465 GLN cc_start: 0.8395 (tt0) cc_final: 0.8014 (mt0) REVERT: D 475 GLU cc_start: 0.8239 (OUTLIER) cc_final: 0.7994 (pt0) REVERT: E 92 SER cc_start: 0.9354 (OUTLIER) cc_final: 0.9021 (m) REVERT: E 135 SER cc_start: 0.8764 (p) cc_final: 0.8162 (t) REVERT: E 148 GLU cc_start: 0.7831 (tp30) cc_final: 0.7562 (tp30) REVERT: E 152 ASP cc_start: 0.9057 (t0) cc_final: 0.8799 (t0) REVERT: E 208 ARG cc_start: 0.7949 (ttm170) cc_final: 0.7595 (ttp-110) REVERT: E 238 MET cc_start: 0.8453 (tpp) cc_final: 0.8124 (tpp) REVERT: E 250 GLU cc_start: 0.8899 (tt0) cc_final: 0.8691 (tm-30) REVERT: E 262 ASN cc_start: 0.8531 (t0) cc_final: 0.7358 (t0) REVERT: E 270 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7707 (tt0) REVERT: E 289 CYS cc_start: 0.8839 (m) cc_final: 0.8066 (t) REVERT: E 328 TYR cc_start: 0.9088 (t80) cc_final: 0.8783 (t80) REVERT: E 330 ASP cc_start: 0.8676 (t70) cc_final: 0.8207 (t0) REVERT: E 335 TYR cc_start: 0.8758 (m-80) cc_final: 0.8455 (m-80) REVERT: E 336 GLU cc_start: 0.8625 (mm-30) cc_final: 0.7896 (mm-30) REVERT: E 374 GLU cc_start: 0.8503 (OUTLIER) cc_final: 0.6914 (mm-30) REVERT: E 397 SER cc_start: 0.8535 (m) cc_final: 0.7639 (p) REVERT: E 421 GLN cc_start: 0.8345 (tp40) cc_final: 0.8033 (mm-40) REVERT: E 465 GLN cc_start: 0.7165 (tt0) cc_final: 0.6788 (tt0) REVERT: E 481 TRP cc_start: 0.8754 (m100) cc_final: 0.8371 (m100) REVERT: F 70 GLU cc_start: 0.8707 (tt0) cc_final: 0.8472 (tt0) REVERT: F 97 GLN cc_start: 0.8325 (tt0) cc_final: 0.7879 (tt0) REVERT: F 127 MET cc_start: 0.8550 (mtp) cc_final: 0.8047 (mtp) REVERT: F 201 GLU cc_start: 0.7723 (mp0) cc_final: 0.7249 (mp0) REVERT: F 209 GLN cc_start: 0.7980 (mt0) cc_final: 0.7626 (mt0) REVERT: F 245 LYS cc_start: 0.8119 (tttt) cc_final: 0.7629 (ttpt) REVERT: F 254 MET cc_start: 0.8929 (tpp) cc_final: 0.8341 (tpp) REVERT: F 256 ASN cc_start: 0.8726 (t0) cc_final: 0.8229 (t0) REVERT: F 271 ARG cc_start: 0.8592 (mtm-85) cc_final: 0.8325 (mtm-85) REVERT: F 327 MET cc_start: 0.8617 (tmm) cc_final: 0.8275 (tmm) REVERT: F 358 ASN cc_start: 0.8590 (t0) cc_final: 0.7565 (t0) REVERT: F 367 ASP cc_start: 0.8691 (t0) cc_final: 0.8310 (t0) REVERT: F 371 TYR cc_start: 0.7145 (m-80) cc_final: 0.6413 (m-80) REVERT: F 383 LEU cc_start: 0.8830 (OUTLIER) cc_final: 0.8297 (mt) REVERT: F 385 ASN cc_start: 0.9468 (m-40) cc_final: 0.9043 (m110) REVERT: F 397 SER cc_start: 0.9031 (m) cc_final: 0.8608 (p) REVERT: F 402 MET cc_start: 0.8954 (ttp) cc_final: 0.8507 (ttp) REVERT: F 403 LYS cc_start: 0.9068 (mtpt) cc_final: 0.8718 (ptmt) REVERT: G 5 TRP cc_start: 0.9080 (m-10) cc_final: 0.8773 (m-90) REVERT: G 38 PHE cc_start: 0.7619 (t80) cc_final: 0.7246 (t80) REVERT: G 76 MET cc_start: 0.6470 (mmt) cc_final: 0.6174 (mmm) REVERT: G 114 ILE cc_start: 0.8968 (pt) cc_final: 0.8648 (pt) REVERT: G 145 ASN cc_start: 0.9342 (m-40) cc_final: 0.9022 (p0) REVERT: G 319 MET cc_start: 0.7681 (mtm) cc_final: 0.7184 (mpp) REVERT: H 14 MET cc_start: 0.8406 (mtt) cc_final: 0.8052 (mmt) REVERT: H 19 MET cc_start: 0.8637 (mmm) cc_final: 0.8398 (mmp) REVERT: H 24 LYS cc_start: 0.8988 (mttt) cc_final: 0.8751 (mmmt) REVERT: H 55 LYS cc_start: 0.9685 (mtpp) cc_final: 0.9409 (tppt) REVERT: H 64 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8482 (mm-30) REVERT: H 67 PHE cc_start: 0.8968 (t80) cc_final: 0.8363 (t80) REVERT: H 68 SER cc_start: 0.9555 (t) cc_final: 0.9033 (p) REVERT: H 71 GLU cc_start: 0.8195 (mt-10) cc_final: 0.7772 (mp0) REVERT: H 88 ASN cc_start: 0.8791 (p0) cc_final: 0.8504 (p0) REVERT: H 93 LYS cc_start: 0.9082 (ptmt) cc_final: 0.8779 (pttp) REVERT: H 106 LEU cc_start: 0.9005 (mm) cc_final: 0.8696 (mm) REVERT: H 133 LYS cc_start: 0.9314 (tttt) cc_final: 0.8997 (tppt) REVERT: H 186 TYR cc_start: 0.8490 (t80) cc_final: 0.7765 (t80) REVERT: H 206 GLN cc_start: 0.8125 (tp40) cc_final: 0.7742 (tm-30) REVERT: H 210 LYS cc_start: 0.9522 (OUTLIER) cc_final: 0.9055 (pttt) REVERT: H 213 LYS cc_start: 0.9431 (pttp) cc_final: 0.9094 (pttp) REVERT: I 16 MET cc_start: 0.4809 (mmp) cc_final: 0.4437 (mmm) REVERT: I 49 GLN cc_start: 0.9261 (mm-40) cc_final: 0.8985 (mm-40) REVERT: I 56 TYR cc_start: 0.9379 (t80) cc_final: 0.9051 (t80) REVERT: I 57 TYR cc_start: 0.9278 (m-80) cc_final: 0.8298 (m-80) REVERT: I 76 MET cc_start: 0.8864 (ptt) cc_final: 0.8513 (ptt) REVERT: I 117 ASP cc_start: 0.8681 (m-30) cc_final: 0.8438 (m-30) REVERT: I 207 MET cc_start: 0.9082 (mmm) cc_final: 0.8509 (mmm) REVERT: J 54 MET cc_start: 0.7047 (mmt) cc_final: 0.6564 (mmt) REVERT: J 68 LYS cc_start: 0.9269 (tttt) cc_final: 0.8967 (tptt) REVERT: J 69 LYS cc_start: 0.9060 (mttt) cc_final: 0.8633 (mmmt) REVERT: J 72 MET cc_start: 0.8344 (tmm) cc_final: 0.7947 (tmm) REVERT: J 82 LYS cc_start: 0.9303 (mttt) cc_final: 0.8985 (tmtt) REVERT: J 132 MET cc_start: 0.9092 (mmt) cc_final: 0.8162 (mmt) REVERT: J 134 VAL cc_start: 0.9389 (t) cc_final: 0.9051 (m) REVERT: J 185 ASN cc_start: 0.8457 (t0) cc_final: 0.8227 (t0) REVERT: J 207 MET cc_start: 0.8657 (mmm) cc_final: 0.8099 (mmm) REVERT: J 224 PHE cc_start: 0.8085 (m-80) cc_final: 0.7749 (m-80) REVERT: K 38 PHE cc_start: 0.5167 (OUTLIER) cc_final: 0.4761 (m-80) REVERT: K 68 LYS cc_start: 0.9387 (mttt) cc_final: 0.8744 (mmtt) REVERT: K 72 MET cc_start: 0.9185 (mtt) cc_final: 0.8600 (mmt) REVERT: K 76 MET cc_start: 0.9118 (mmm) cc_final: 0.8781 (mmm) REVERT: K 117 ASP cc_start: 0.8998 (m-30) cc_final: 0.8767 (m-30) REVERT: K 129 GLU cc_start: 0.8427 (mm-30) cc_final: 0.8039 (mm-30) REVERT: K 132 MET cc_start: 0.8496 (mpp) cc_final: 0.8142 (mpp) REVERT: K 190 ILE cc_start: 0.9381 (mt) cc_final: 0.9100 (mt) REVERT: K 194 ASN cc_start: 0.8863 (t0) cc_final: 0.8038 (t0) REVERT: K 201 ASP cc_start: 0.8653 (p0) cc_final: 0.8439 (p0) REVERT: K 205 GLN cc_start: 0.8951 (mm110) cc_final: 0.8427 (mm-40) REVERT: K 208 MET cc_start: 0.8510 (mmm) cc_final: 0.7656 (mpp) REVERT: L 27 GLU cc_start: 0.8702 (tp30) cc_final: 0.8328 (tp30) REVERT: L 33 HIS cc_start: 0.7878 (m90) cc_final: 0.7668 (m90) REVERT: L 112 MET cc_start: 0.8287 (tmm) cc_final: 0.7916 (tmm) REVERT: M 26 ARG cc_start: 0.9223 (ttp80) cc_final: 0.9019 (ttp80) REVERT: M 55 PHE cc_start: 0.9103 (t80) cc_final: 0.8161 (t80) REVERT: M 87 TYR cc_start: 0.8728 (OUTLIER) cc_final: 0.7856 (t80) REVERT: M 102 PHE cc_start: 0.8208 (t80) cc_final: 0.7612 (t80) REVERT: N 37 LYS cc_start: 0.8583 (pttm) cc_final: 0.8332 (ptpp) REVERT: N 113 ASN cc_start: 0.8886 (m-40) cc_final: 0.8526 (m110) REVERT: O 105 ASP cc_start: 0.8384 (t0) cc_final: 0.7706 (t0) REVERT: O 107 ARG cc_start: 0.8766 (ttp-110) cc_final: 0.8028 (ttp-110) REVERT: Q 46 ARG cc_start: 0.9018 (ttm110) cc_final: 0.8611 (ttm110) REVERT: Q 55 TRP cc_start: 0.8739 (m100) cc_final: 0.8270 (m100) REVERT: Q 60 TYR cc_start: 0.8302 (m-10) cc_final: 0.7981 (m-10) REVERT: Q 74 CYS cc_start: 0.7931 (m) cc_final: 0.7562 (m) REVERT: Q 92 LEU cc_start: 0.9442 (tt) cc_final: 0.9122 (mm) REVERT: Q 101 PHE cc_start: 0.9121 (m-80) cc_final: 0.8484 (m-10) REVERT: Q 125 ASP cc_start: 0.8827 (t0) cc_final: 0.8525 (t0) REVERT: Q 132 GLN cc_start: 0.9464 (mt0) cc_final: 0.9047 (mp10) REVERT: Q 150 ASN cc_start: 0.9261 (OUTLIER) cc_final: 0.8603 (p0) REVERT: Q 161 MET cc_start: 0.9444 (tpp) cc_final: 0.9122 (tmm) REVERT: Q 162 GLN cc_start: 0.9498 (mm-40) cc_final: 0.9166 (tt0) REVERT: Q 166 TYR cc_start: 0.8761 (m-80) cc_final: 0.8089 (m-80) REVERT: Q 181 LEU cc_start: 0.9291 (mt) cc_final: 0.9036 (pp) REVERT: Q 184 HIS cc_start: 0.9737 (OUTLIER) cc_final: 0.9500 (t-90) REVERT: Q 197 TYR cc_start: 0.9226 (OUTLIER) cc_final: 0.8302 (m-80) REVERT: Q 228 THR cc_start: 0.9787 (p) cc_final: 0.9560 (p) REVERT: Q 229 MET cc_start: 0.9445 (mmm) cc_final: 0.9028 (mmm) REVERT: R 55 TRP cc_start: 0.8321 (m100) cc_final: 0.7925 (m100) REVERT: R 61 ARG cc_start: 0.8003 (mmp80) cc_final: 0.7638 (mmp80) REVERT: R 90 GLU cc_start: 0.9261 (mm-30) cc_final: 0.8579 (pp20) REVERT: R 103 MET cc_start: 0.7884 (ptp) cc_final: 0.7454 (ptp) REVERT: R 115 MET cc_start: 0.8289 (mmm) cc_final: 0.7199 (mmm) REVERT: R 166 TYR cc_start: 0.9305 (m-80) cc_final: 0.8890 (m-80) REVERT: R 168 ILE cc_start: 0.9287 (OUTLIER) cc_final: 0.8867 (mp) REVERT: R 173 GLU cc_start: 0.9516 (mp0) cc_final: 0.9272 (pm20) REVERT: R 188 MET cc_start: 0.9014 (tpt) cc_final: 0.8727 (tpp) REVERT: R 213 PHE cc_start: 0.6901 (m-80) cc_final: 0.6521 (m-80) REVERT: R 243 GLN cc_start: 0.9130 (OUTLIER) cc_final: 0.8924 (mp10) REVERT: S 57 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8613 (tp30) REVERT: S 87 ILE cc_start: 0.9532 (mt) cc_final: 0.9080 (mt) REVERT: S 90 GLU cc_start: 0.9167 (mm-30) cc_final: 0.8952 (pt0) REVERT: S 115 MET cc_start: 0.9384 (mmm) cc_final: 0.8942 (mmm) REVERT: S 121 LEU cc_start: 0.8944 (mp) cc_final: 0.8388 (tp) REVERT: S 122 TRP cc_start: 0.8635 (m100) cc_final: 0.7982 (m100) REVERT: S 126 TYR cc_start: 0.8602 (m-10) cc_final: 0.8395 (m-10) REVERT: S 139 TYR cc_start: 0.9397 (t80) cc_final: 0.9032 (t80) REVERT: S 200 PHE cc_start: 0.8757 (m-80) cc_final: 0.8144 (m-80) REVERT: T 58 HIS cc_start: 0.8495 (t70) cc_final: 0.8029 (t-90) REVERT: T 73 ARG cc_start: 0.9237 (mmm160) cc_final: 0.8616 (tpt90) REVERT: T 83 TRP cc_start: 0.9102 (m-10) cc_final: 0.8818 (m-10) REVERT: T 92 HIS cc_start: 0.8410 (m-70) cc_final: 0.7979 (m90) REVERT: T 116 ASP cc_start: 0.8951 (p0) cc_final: 0.8406 (p0) REVERT: T 125 TYR cc_start: 0.8870 (t80) cc_final: 0.8461 (t80) REVERT: T 127 THR cc_start: 0.8478 (p) cc_final: 0.8077 (p) REVERT: T 136 TYR cc_start: 0.8577 (m-80) cc_final: 0.8155 (m-80) REVERT: T 143 PHE cc_start: 0.9203 (p90) cc_final: 0.8843 (p90) REVERT: T 151 PHE cc_start: 0.8888 (t80) cc_final: 0.8621 (t80) REVERT: T 155 LYS cc_start: 0.9011 (mmtm) cc_final: 0.8481 (mmmt) REVERT: T 165 ASN cc_start: 0.8441 (t0) cc_final: 0.8122 (m-40) REVERT: T 202 ASP cc_start: 0.9515 (t0) cc_final: 0.9268 (p0) REVERT: T 218 TRP cc_start: 0.7935 (m100) cc_final: 0.6046 (m100) REVERT: U 183 TRP cc_start: 0.8629 (t60) cc_final: 0.8095 (t60) REVERT: a 10 MET cc_start: 0.7810 (mmp) cc_final: 0.7270 (mmp) REVERT: a 17 LEU cc_start: 0.8692 (tp) cc_final: 0.8481 (tp) REVERT: a 69 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8124 (mm-30) REVERT: a 72 ILE cc_start: 0.9083 (OUTLIER) cc_final: 0.8588 (tp) REVERT: a 298 ARG cc_start: 0.9288 (mmm160) cc_final: 0.9055 (mmm160) REVERT: a 299 LYS cc_start: 0.8280 (mtpt) cc_final: 0.7798 (mtmt) REVERT: a 375 GLN cc_start: 0.9175 (tp40) cc_final: 0.8581 (tp40) REVERT: a 379 ASP cc_start: 0.9116 (m-30) cc_final: 0.8405 (m-30) REVERT: a 416 MET cc_start: 0.8730 (mmm) cc_final: 0.8331 (mmm) REVERT: a 417 THR cc_start: 0.9348 (m) cc_final: 0.9147 (p) REVERT: a 423 MET cc_start: 0.9120 (mmp) cc_final: 0.8891 (mmp) REVERT: a 439 MET cc_start: 0.8328 (OUTLIER) cc_final: 0.7897 (ppp) REVERT: a 447 ARG cc_start: 0.6282 (ptt-90) cc_final: 0.5547 (mtp-110) REVERT: a 455 LEU cc_start: 0.8775 (mt) cc_final: 0.8454 (tt) REVERT: a 463 ILE cc_start: 0.8646 (OUTLIER) cc_final: 0.8425 (mp) REVERT: a 538 MET cc_start: 0.7369 (ptt) cc_final: 0.7002 (ptt) REVERT: a 540 MET cc_start: 0.8687 (ptp) cc_final: 0.8400 (ptp) REVERT: a 551 PHE cc_start: 0.9169 (t80) cc_final: 0.8709 (t80) REVERT: a 579 PHE cc_start: 0.8626 (t80) cc_final: 0.8358 (t80) REVERT: a 613 PHE cc_start: 0.8705 (t80) cc_final: 0.8491 (t80) REVERT: a 645 MET cc_start: 0.9068 (tpt) cc_final: 0.8480 (mmm) REVERT: a 718 MET cc_start: 0.4821 (mmp) cc_final: 0.4618 (mmp) REVERT: b 7 LEU cc_start: 0.8606 (mt) cc_final: 0.8292 (tt) REVERT: b 15 PHE cc_start: 0.8931 (t80) cc_final: 0.8347 (t80) REVERT: b 19 MET cc_start: 0.7969 (mtp) cc_final: 0.7176 (mtp) REVERT: b 25 CYS cc_start: 0.8671 (m) cc_final: 0.8448 (t) REVERT: b 48 MET cc_start: 0.8812 (tmm) cc_final: 0.8373 (tmm) REVERT: b 71 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8717 (mp) REVERT: b 103 TYR cc_start: 0.8925 (m-10) cc_final: 0.8207 (m-80) REVERT: b 113 ASN cc_start: 0.8495 (t0) cc_final: 0.8158 (t0) REVERT: b 128 HIS cc_start: 0.7803 (m-70) cc_final: 0.7543 (m-70) REVERT: b 175 LYS cc_start: 0.9174 (mttt) cc_final: 0.8785 (mtmm) REVERT: b 180 GLU cc_start: 0.8733 (pt0) cc_final: 0.8382 (pm20) REVERT: b 200 ARG cc_start: 0.7589 (mmp-170) cc_final: 0.7207 (mmm160) REVERT: b 202 LYS cc_start: 0.8293 (mptt) cc_final: 0.8028 (mppt) REVERT: c 266 GLN cc_start: 0.8365 (tp-100) cc_final: 0.7833 (tt0) REVERT: c 336 MET cc_start: 0.8632 (ttm) cc_final: 0.7914 (tpp) REVERT: c 340 GLU cc_start: 0.6269 (mm-30) cc_final: 0.5974 (tp30) REVERT: c 386 TRP cc_start: 0.7923 (m100) cc_final: 0.7703 (m100) REVERT: c 388 MET cc_start: 0.8285 (ttm) cc_final: 0.8047 (ttm) REVERT: c 394 GLN cc_start: 0.8294 (tt0) cc_final: 0.7566 (tt0) REVERT: c 396 GLN cc_start: 0.9184 (tt0) cc_final: 0.8361 (tm-30) REVERT: c 414 PHE cc_start: 0.1555 (m-80) cc_final: 0.1339 (m-80) REVERT: c 421 MET cc_start: 0.8872 (mtm) cc_final: 0.7935 (mtm) REVERT: c 437 LEU cc_start: 0.9425 (tp) cc_final: 0.9206 (tp) REVERT: c 450 ASP cc_start: 0.8315 (t0) cc_final: 0.7928 (t0) REVERT: d 38 GLN cc_start: 0.9214 (mm110) cc_final: 0.9002 (mm110) REVERT: d 39 CYS cc_start: 0.8064 (m) cc_final: 0.5090 (m) REVERT: d 44 ASP cc_start: 0.8902 (m-30) cc_final: 0.8056 (m-30) REVERT: d 48 HIS cc_start: 0.8449 (m90) cc_final: 0.7837 (m-70) REVERT: d 73 LYS cc_start: 0.9463 (mmmt) cc_final: 0.8638 (mmmm) REVERT: d 76 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8518 (mt-10) REVERT: d 98 ASP cc_start: 0.8608 (m-30) cc_final: 0.8151 (m-30) REVERT: d 138 MET cc_start: 0.8153 (mmm) cc_final: 0.7796 (mmm) REVERT: d 151 TYR cc_start: 0.8586 (t80) cc_final: 0.8291 (t80) REVERT: d 179 GLU cc_start: 0.8918 (mm-30) cc_final: 0.8710 (mm-30) REVERT: d 209 CYS cc_start: 0.8721 (m) cc_final: 0.7311 (m) REVERT: d 213 GLU cc_start: 0.7487 (mt-10) cc_final: 0.7056 (mp0) REVERT: d 254 GLN cc_start: 0.9152 (mm-40) cc_final: 0.8769 (mm-40) REVERT: d 257 ARG cc_start: 0.8377 (mtm110) cc_final: 0.8096 (mtm110) REVERT: d 279 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7945 (mm-30) REVERT: d 300 LYS cc_start: 0.9285 (tttt) cc_final: 0.8958 (ttmm) REVERT: e 19 LEU cc_start: 0.8933 (mm) cc_final: 0.8532 (mm) REVERT: f 32 PHE cc_start: 0.9017 (m-10) cc_final: 0.8717 (m-80) REVERT: f 59 TYR cc_start: 0.7728 (m-10) cc_final: 0.7265 (m-10) REVERT: f 61 LEU cc_start: 0.9433 (mt) cc_final: 0.9091 (tp) REVERT: f 67 TYR cc_start: 0.7732 (t80) cc_final: 0.7190 (t80) REVERT: g 10 TYR cc_start: 0.9297 (p90) cc_final: 0.8374 (p90) REVERT: g 47 MET cc_start: 0.8316 (OUTLIER) cc_final: 0.7616 (mmp) REVERT: g 68 TYR cc_start: 0.8689 (m-10) cc_final: 0.8209 (m-10) REVERT: g 70 LEU cc_start: 0.9520 (tp) cc_final: 0.9188 (mm) REVERT: g 90 PHE cc_start: 0.9193 (m-80) cc_final: 0.8486 (t80) REVERT: g 92 GLN cc_start: 0.8853 (mm-40) cc_final: 0.8529 (mm-40) REVERT: g 110 ILE cc_start: 0.9115 (mt) cc_final: 0.8631 (tt) REVERT: h 13 PHE cc_start: 0.9131 (t80) cc_final: 0.8525 (t80) REVERT: h 17 MET cc_start: 0.9295 (mmp) cc_final: 0.8886 (mmp) REVERT: h 44 MET cc_start: 0.8526 (tpp) cc_final: 0.8226 (mmm) REVERT: h 46 VAL cc_start: 0.9321 (p) cc_final: 0.8930 (p) REVERT: h 53 MET cc_start: 0.6434 (mmm) cc_final: 0.5439 (ttt) REVERT: h 61 MET cc_start: 0.8806 (mtp) cc_final: 0.8369 (mtt) REVERT: h 92 GLN cc_start: 0.8657 (mt0) cc_final: 0.8335 (mm-40) REVERT: h 139 GLU cc_start: 0.8937 (tp30) cc_final: 0.8473 (tp30) REVERT: h 140 VAL cc_start: 0.9540 (p) cc_final: 0.8426 (p) REVERT: h 144 TYR cc_start: 0.9324 (m-10) cc_final: 0.8537 (m-80) REVERT: i 36 LYS cc_start: 0.8703 (tptt) cc_final: 0.8455 (tttt) REVERT: i 102 SER cc_start: 0.8254 (m) cc_final: 0.7627 (p) REVERT: j 54 LYS cc_start: 0.8754 (mttt) cc_final: 0.8055 (mtpp) REVERT: j 67 ILE cc_start: 0.9517 (mm) cc_final: 0.9312 (mm) REVERT: j 68 TYR cc_start: 0.8587 (m-10) cc_final: 0.8232 (m-80) REVERT: j 82 ASP cc_start: 0.8210 (t70) cc_final: 0.7655 (t0) REVERT: j 119 ARG cc_start: 0.8350 (mmt180) cc_final: 0.7925 (mmt180) REVERT: j 139 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8982 (tm-30) REVERT: k 17 MET cc_start: 0.8982 (mmp) cc_final: 0.8658 (ttt) REVERT: k 54 LYS cc_start: 0.8682 (mttt) cc_final: 0.8106 (mmtp) REVERT: k 90 PHE cc_start: 0.9060 (m-80) cc_final: 0.8715 (m-80) REVERT: k 97 LEU cc_start: 0.9211 (mt) cc_final: 0.8882 (mt) REVERT: k 126 ARG cc_start: 0.8452 (mtp85) cc_final: 0.8075 (mtp180) REVERT: k 144 TYR cc_start: 0.8574 (m-80) cc_final: 0.8079 (m-80) REVERT: l 11 SER cc_start: 0.9376 (t) cc_final: 0.9172 (m) REVERT: l 23 MET cc_start: 0.8708 (tpp) cc_final: 0.8452 (mmm) REVERT: l 54 LYS cc_start: 0.8968 (mttt) cc_final: 0.8576 (mtpt) REVERT: l 91 LEU cc_start: 0.8830 (mt) cc_final: 0.8582 (mt) REVERT: l 104 LEU cc_start: 0.9181 (tp) cc_final: 0.8862 (tp) REVERT: l 135 LEU cc_start: 0.9294 (mt) cc_final: 0.9019 (mt) REVERT: m 13 PHE cc_start: 0.8842 (t80) cc_final: 0.8619 (t80) REVERT: n 54 LYS cc_start: 0.7741 (mmtt) cc_final: 0.7404 (mmtt) REVERT: n 90 PHE cc_start: 0.9181 (m-80) cc_final: 0.8846 (m-80) REVERT: n 108 PHE cc_start: 0.7877 (t80) cc_final: 0.7579 (m-80) REVERT: o 53 MET cc_start: 0.8740 (mmm) cc_final: 0.7955 (tmm) REVERT: o 54 LYS cc_start: 0.8203 (mttt) cc_final: 0.7819 (ptpt) REVERT: o 133 LEU cc_start: 0.9144 (OUTLIER) cc_final: 0.8939 (tt) REVERT: p 304 SER cc_start: 0.9408 (p) cc_final: 0.8886 (m) REVERT: p 308 ASN cc_start: 0.9311 (OUTLIER) cc_final: 0.9028 (t0) REVERT: p 330 ASN cc_start: 0.8193 (m110) cc_final: 0.7795 (m110) outliers start: 376 outliers final: 253 residues processed: 2652 average time/residue: 0.6643 time to fit residues: 2991.0044 Evaluate side-chains 2633 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 279 poor density : 2354 time to evaluate : 6.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 254 CYS Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 309 THR Chi-restraints excluded: chain A residue 332 THR Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain A residue 509 LEU Chi-restraints excluded: chain A residue 546 SER Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 136 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 298 VAL Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 327 ILE Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 346 MET Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain B residue 520 LEU Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 116 ILE Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 233 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 295 THR Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 418 SER Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain D residue 39 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 475 GLU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 255 ASP Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 285 LEU Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 302 SER Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 418 VAL Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 293 VAL Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain F residue 495 ILE Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 370 VAL Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 81 THR Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 177 ILE Chi-restraints excluded: chain H residue 210 LYS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 92 THR Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 176 ASP Chi-restraints excluded: chain K residue 184 TYR Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 8 ILE Chi-restraints excluded: chain L residue 46 ASN Chi-restraints excluded: chain L residue 51 THR Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain M residue 29 LYS Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 110 ILE Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 146 THR Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 197 TYR Chi-restraints excluded: chain Q residue 204 VAL Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 168 ILE Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 243 GLN Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 95 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 203 TYR Chi-restraints excluded: chain S residue 216 ILE Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 130 PHE Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain U residue 190 HIS Chi-restraints excluded: chain a residue 72 ILE Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 463 ILE Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 580 MET Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain a residue 742 LEU Chi-restraints excluded: chain a residue 752 LEU Chi-restraints excluded: chain a residue 776 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 61 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 96 PHE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 137 MET Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 37 VAL Chi-restraints excluded: chain d residue 101 THR Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 132 LEU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 291 GLU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 307 LEU Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 344 ILE Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain e residue 79 LEU Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 82 ASP Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 6 ASN Chi-restraints excluded: chain h residue 72 VAL Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 108 PHE Chi-restraints excluded: chain h residue 133 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 64 ILE Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 65 ILE Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 64 ILE Chi-restraints excluded: chain k residue 65 ILE Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 45 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 75 LEU Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain l residue 132 ILE Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 32 TYR Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 LEU Chi-restraints excluded: chain m residue 81 THR Chi-restraints excluded: chain m residue 82 ASP Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 133 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 46 VAL Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 71 VAL Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 101 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 71 VAL Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 300 ASN Chi-restraints excluded: chain p residue 308 ASN Chi-restraints excluded: chain p residue 310 VAL Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 292 optimal weight: 3.9990 chunk 782 optimal weight: 10.0000 chunk 171 optimal weight: 0.9990 chunk 510 optimal weight: 4.9990 chunk 214 optimal weight: 0.3980 chunk 869 optimal weight: 0.9990 chunk 722 optimal weight: 1.9990 chunk 402 optimal weight: 1.9990 chunk 72 optimal weight: 6.9990 chunk 287 optimal weight: 0.8980 chunk 456 optimal weight: 6.9990 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 358 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 387 GLN E 62 HIS E 161 GLN ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS H 137 ASN ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 100 GLN ** I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 35 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 10 GLN N 30 ASN ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 50 GLN ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 134 ASN ** T 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 66 HIS ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 152 ASN d 165 GLN ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** n 123 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7806 moved from start: 0.5696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 72516 Z= 0.251 Angle : 0.736 17.668 98011 Z= 0.371 Chirality : 0.045 0.401 11109 Planarity : 0.005 0.125 12543 Dihedral : 5.277 108.649 9844 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 19.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 4.60 % Allowed : 22.81 % Favored : 72.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.23 (0.09), residues: 8999 helix: 0.10 (0.07), residues: 5023 sheet: -0.82 (0.16), residues: 988 loop : -0.03 (0.12), residues: 2988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP G 282 HIS 0.020 0.001 HIS a 802 PHE 0.052 0.002 PHE h 90 TYR 0.045 0.002 TYR b 70 ARG 0.037 0.001 ARG D 494 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2820 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 2466 time to evaluate : 6.521 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 39 MET cc_start: 0.8805 (tpt) cc_final: 0.8476 (tpt) REVERT: A 42 LEU cc_start: 0.8041 (tp) cc_final: 0.7636 (tp) REVERT: A 58 GLU cc_start: 0.7597 (tm-30) cc_final: 0.7056 (tm-30) REVERT: A 117 TYR cc_start: 0.9384 (m-80) cc_final: 0.9103 (m-80) REVERT: A 122 VAL cc_start: 0.8908 (t) cc_final: 0.8629 (m) REVERT: A 172 SER cc_start: 0.9123 (m) cc_final: 0.8536 (p) REVERT: A 201 GLU cc_start: 0.7872 (mt-10) cc_final: 0.7423 (mp0) REVERT: A 262 SER cc_start: 0.9330 (m) cc_final: 0.9017 (p) REVERT: A 286 GLU cc_start: 0.8583 (tt0) cc_final: 0.8069 (tt0) REVERT: A 306 MET cc_start: 0.8734 (tpp) cc_final: 0.8323 (tpp) REVERT: A 360 GLU cc_start: 0.7837 (mp0) cc_final: 0.7441 (mp0) REVERT: A 387 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8787 (tp30) REVERT: A 403 SER cc_start: 0.8829 (p) cc_final: 0.8339 (t) REVERT: A 478 LYS cc_start: 0.9497 (mtmm) cc_final: 0.9127 (ptpp) REVERT: A 488 ASP cc_start: 0.9000 (m-30) cc_final: 0.8790 (m-30) REVERT: A 508 THR cc_start: 0.9769 (OUTLIER) cc_final: 0.9532 (p) REVERT: A 509 LEU cc_start: 0.9789 (tt) cc_final: 0.9455 (pp) REVERT: A 540 MET cc_start: 0.9148 (mmp) cc_final: 0.8438 (mmm) REVERT: A 548 TYR cc_start: 0.9348 (t80) cc_final: 0.9053 (t80) REVERT: A 550 MET cc_start: 0.9537 (mtp) cc_final: 0.9221 (ttp) REVERT: A 552 ARG cc_start: 0.9416 (ptm-80) cc_final: 0.9088 (ttp-110) REVERT: A 553 ARG cc_start: 0.9261 (tmm-80) cc_final: 0.8749 (tmm-80) REVERT: A 574 MET cc_start: 0.8635 (tmm) cc_final: 0.8303 (tmm) REVERT: A 579 TYR cc_start: 0.9095 (t80) cc_final: 0.8824 (t80) REVERT: A 581 LEU cc_start: 0.9734 (mm) cc_final: 0.9532 (mm) REVERT: A 586 PHE cc_start: 0.9245 (m-10) cc_final: 0.8570 (m-10) REVERT: B 89 GLU cc_start: 0.7640 (mt-10) cc_final: 0.7365 (mt-10) REVERT: B 95 MET cc_start: 0.9082 (mmm) cc_final: 0.8534 (mmm) REVERT: B 139 LYS cc_start: 0.8577 (OUTLIER) cc_final: 0.8287 (pttm) REVERT: B 252 PHE cc_start: 0.9098 (p90) cc_final: 0.8586 (p90) REVERT: B 254 CYS cc_start: 0.8406 (m) cc_final: 0.8134 (m) REVERT: B 318 MET cc_start: 0.8993 (mtp) cc_final: 0.8760 (mtp) REVERT: B 391 ARG cc_start: 0.8504 (ttp-170) cc_final: 0.8192 (ttp-170) REVERT: B 393 LYS cc_start: 0.8587 (ttmt) cc_final: 0.8256 (ttmt) REVERT: B 438 LYS cc_start: 0.9229 (pttt) cc_final: 0.8922 (pttt) REVERT: B 441 GLN cc_start: 0.9104 (mt0) cc_final: 0.8669 (mm110) REVERT: B 482 ILE cc_start: 0.9006 (mt) cc_final: 0.8684 (mt) REVERT: B 485 GLU cc_start: 0.9061 (mt-10) cc_final: 0.8658 (tp30) REVERT: B 489 LEU cc_start: 0.9125 (mt) cc_final: 0.7358 (mt) REVERT: B 513 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.9220 (ttpp) REVERT: B 522 GLN cc_start: 0.8513 (tt0) cc_final: 0.8236 (tt0) REVERT: B 540 MET cc_start: 0.8082 (mtp) cc_final: 0.7643 (mtm) REVERT: B 547 PHE cc_start: 0.8608 (t80) cc_final: 0.8174 (t80) REVERT: B 550 MET cc_start: 0.8635 (mtp) cc_final: 0.7748 (mtp) REVERT: B 553 ARG cc_start: 0.9007 (ttp80) cc_final: 0.8508 (ttp80) REVERT: B 591 LYS cc_start: 0.9338 (mmmm) cc_final: 0.8708 (tptp) REVERT: B 608 MET cc_start: 0.9184 (mmm) cc_final: 0.8903 (mmp) REVERT: B 613 ARG cc_start: 0.9588 (ptp-110) cc_final: 0.9233 (ptp90) REVERT: C 133 TRP cc_start: 0.8817 (m100) cc_final: 0.8420 (m100) REVERT: C 224 ASN cc_start: 0.8739 (p0) cc_final: 0.8336 (p0) REVERT: C 229 THR cc_start: 0.9432 (m) cc_final: 0.9157 (p) REVERT: C 246 THR cc_start: 0.9545 (m) cc_final: 0.8964 (p) REVERT: C 270 ASP cc_start: 0.8560 (m-30) cc_final: 0.8197 (m-30) REVERT: C 275 VAL cc_start: 0.9255 (t) cc_final: 0.9049 (p) REVERT: C 303 GLU cc_start: 0.9205 (OUTLIER) cc_final: 0.8778 (tp30) REVERT: C 304 SER cc_start: 0.9040 (m) cc_final: 0.8769 (p) REVERT: C 340 MET cc_start: 0.8193 (mtm) cc_final: 0.7354 (mtt) REVERT: C 346 MET cc_start: 0.8708 (ttt) cc_final: 0.8295 (ttt) REVERT: C 354 TRP cc_start: 0.9282 (t60) cc_final: 0.8809 (t60) REVERT: C 401 GLU cc_start: 0.7574 (pp20) cc_final: 0.7108 (pp20) REVERT: C 406 ILE cc_start: 0.9339 (mt) cc_final: 0.9029 (mm) REVERT: C 485 GLU cc_start: 0.8995 (mt-10) cc_final: 0.8772 (mt-10) REVERT: C 503 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7442 (mm-30) REVERT: C 531 PHE cc_start: 0.7473 (p90) cc_final: 0.7058 (p90) REVERT: C 540 MET cc_start: 0.8291 (mtp) cc_final: 0.7161 (mtm) REVERT: C 552 ARG cc_start: 0.9054 (mmm-85) cc_final: 0.8569 (mmm-85) REVERT: C 573 HIS cc_start: 0.8782 (m90) cc_final: 0.8522 (m90) REVERT: C 574 MET cc_start: 0.9017 (mmm) cc_final: 0.8531 (mpp) REVERT: C 598 LYS cc_start: 0.9575 (pttm) cc_final: 0.9287 (mttp) REVERT: C 601 TYR cc_start: 0.7366 (m-10) cc_final: 0.6791 (m-10) REVERT: C 612 PHE cc_start: 0.9310 (m-80) cc_final: 0.8814 (m-80) REVERT: C 613 ARG cc_start: 0.9658 (mtt180) cc_final: 0.9325 (mtp85) REVERT: D 39 TYR cc_start: 0.8096 (OUTLIER) cc_final: 0.7505 (p90) REVERT: D 70 GLU cc_start: 0.8580 (tt0) cc_final: 0.8228 (tt0) REVERT: D 100 GLU cc_start: 0.8044 (mp0) cc_final: 0.7478 (mp0) REVERT: D 125 GLU cc_start: 0.9042 (OUTLIER) cc_final: 0.8691 (tt0) REVERT: D 137 LYS cc_start: 0.8746 (tppt) cc_final: 0.8419 (tppt) REVERT: D 149 ASP cc_start: 0.9010 (t0) cc_final: 0.8507 (m-30) REVERT: D 153 ILE cc_start: 0.9427 (tt) cc_final: 0.9046 (pt) REVERT: D 162 CYS cc_start: 0.7782 (m) cc_final: 0.6684 (m) REVERT: D 256 ASN cc_start: 0.7273 (m110) cc_final: 0.6820 (p0) REVERT: D 314 ARG cc_start: 0.8854 (ttm110) cc_final: 0.8548 (ttm110) REVERT: D 320 ARG cc_start: 0.8121 (mmm-85) cc_final: 0.7787 (mmm-85) REVERT: D 342 GLU cc_start: 0.7517 (pt0) cc_final: 0.6352 (pt0) REVERT: D 355 THR cc_start: 0.8957 (m) cc_final: 0.8205 (p) REVERT: D 465 GLN cc_start: 0.8366 (tt0) cc_final: 0.7946 (mt0) REVERT: D 475 GLU cc_start: 0.8336 (OUTLIER) cc_final: 0.8076 (pt0) REVERT: D 494 ARG cc_start: 0.7764 (OUTLIER) cc_final: 0.6982 (mmm-85) REVERT: E 92 SER cc_start: 0.9344 (OUTLIER) cc_final: 0.8987 (m) REVERT: E 119 LEU cc_start: 0.9517 (tp) cc_final: 0.9060 (tt) REVERT: E 135 SER cc_start: 0.8771 (p) cc_final: 0.8124 (t) REVERT: E 152 ASP cc_start: 0.9061 (t0) cc_final: 0.8761 (t0) REVERT: E 208 ARG cc_start: 0.7977 (ttm170) cc_final: 0.7605 (ttp-110) REVERT: E 238 MET cc_start: 0.8464 (tpp) cc_final: 0.8110 (tpp) REVERT: E 262 ASN cc_start: 0.8493 (t0) cc_final: 0.7245 (t0) REVERT: E 270 GLU cc_start: 0.8215 (mt-10) cc_final: 0.7807 (tt0) REVERT: E 289 CYS cc_start: 0.8851 (m) cc_final: 0.8001 (t) REVERT: E 330 ASP cc_start: 0.8581 (t70) cc_final: 0.7907 (t0) REVERT: E 335 TYR cc_start: 0.8788 (m-80) cc_final: 0.8531 (m-80) REVERT: E 336 GLU cc_start: 0.8607 (mm-30) cc_final: 0.7919 (mm-30) REVERT: E 374 GLU cc_start: 0.8497 (OUTLIER) cc_final: 0.6852 (mm-30) REVERT: E 397 SER cc_start: 0.8562 (m) cc_final: 0.7614 (p) REVERT: E 421 GLN cc_start: 0.8346 (tp40) cc_final: 0.7907 (mm-40) REVERT: E 465 GLN cc_start: 0.7209 (tt0) cc_final: 0.6725 (tt0) REVERT: E 481 TRP cc_start: 0.8719 (m100) cc_final: 0.8290 (m100) REVERT: E 494 ARG cc_start: 0.8646 (mmt90) cc_final: 0.8125 (mmt90) REVERT: F 70 GLU cc_start: 0.8789 (tt0) cc_final: 0.8505 (tt0) REVERT: F 127 MET cc_start: 0.8607 (mtp) cc_final: 0.8003 (mtp) REVERT: F 201 GLU cc_start: 0.7715 (mp0) cc_final: 0.7215 (mp0) REVERT: F 209 GLN cc_start: 0.7909 (mt0) cc_final: 0.7603 (mt0) REVERT: F 245 LYS cc_start: 0.8126 (tttt) cc_final: 0.7600 (ttpt) REVERT: F 254 MET cc_start: 0.8965 (tpp) cc_final: 0.8216 (tpp) REVERT: F 256 ASN cc_start: 0.8734 (t0) cc_final: 0.8271 (t0) REVERT: F 271 ARG cc_start: 0.8567 (mtm-85) cc_final: 0.8312 (mtm-85) REVERT: F 327 MET cc_start: 0.8618 (tmm) cc_final: 0.8369 (tmm) REVERT: F 358 ASN cc_start: 0.8427 (t0) cc_final: 0.7914 (t0) REVERT: F 383 LEU cc_start: 0.8788 (OUTLIER) cc_final: 0.8328 (mt) REVERT: F 386 ARG cc_start: 0.9199 (mmm-85) cc_final: 0.8949 (tpp80) REVERT: F 397 SER cc_start: 0.9037 (m) cc_final: 0.8627 (p) REVERT: F 402 MET cc_start: 0.8972 (ttp) cc_final: 0.8618 (ttp) REVERT: G 5 TRP cc_start: 0.9072 (m-10) cc_final: 0.8780 (m-90) REVERT: G 38 PHE cc_start: 0.7582 (t80) cc_final: 0.7223 (t80) REVERT: G 76 MET cc_start: 0.7201 (mmt) cc_final: 0.6929 (mmm) REVERT: G 145 ASN cc_start: 0.9314 (m-40) cc_final: 0.9002 (p0) REVERT: G 319 MET cc_start: 0.7624 (mtm) cc_final: 0.7113 (mpp) REVERT: H 10 PHE cc_start: 0.7372 (m-80) cc_final: 0.6938 (m-80) REVERT: H 14 MET cc_start: 0.8379 (mtt) cc_final: 0.8057 (mmt) REVERT: H 24 LYS cc_start: 0.8929 (mttt) cc_final: 0.8714 (mmmt) REVERT: H 64 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8524 (mm-30) REVERT: H 67 PHE cc_start: 0.8910 (t80) cc_final: 0.8135 (t80) REVERT: H 68 SER cc_start: 0.9567 (t) cc_final: 0.8965 (p) REVERT: H 71 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7796 (mp0) REVERT: H 88 ASN cc_start: 0.8728 (p0) cc_final: 0.8464 (p0) REVERT: H 93 LYS cc_start: 0.9092 (ptmt) cc_final: 0.8828 (pttp) REVERT: H 106 LEU cc_start: 0.8944 (mm) cc_final: 0.8661 (mm) REVERT: H 133 LYS cc_start: 0.9331 (tttt) cc_final: 0.9071 (tppt) REVERT: H 137 ASN cc_start: 0.8978 (OUTLIER) cc_final: 0.8246 (t0) REVERT: H 206 GLN cc_start: 0.8097 (tp40) cc_final: 0.7780 (tm-30) REVERT: H 210 LYS cc_start: 0.9491 (OUTLIER) cc_final: 0.8891 (pttt) REVERT: H 213 LYS cc_start: 0.9441 (pttp) cc_final: 0.9095 (pttp) REVERT: I 16 MET cc_start: 0.4428 (mmp) cc_final: 0.4152 (mmm) REVERT: I 38 PHE cc_start: 0.8628 (t80) cc_final: 0.8349 (t80) REVERT: I 44 ARG cc_start: 0.9311 (ttp80) cc_final: 0.8996 (ttp80) REVERT: I 56 TYR cc_start: 0.9428 (t80) cc_final: 0.9226 (t80) REVERT: I 57 TYR cc_start: 0.8861 (m-80) cc_final: 0.8487 (m-80) REVERT: I 76 MET cc_start: 0.8943 (ptt) cc_final: 0.8587 (ptt) REVERT: I 117 ASP cc_start: 0.8682 (m-30) cc_final: 0.8416 (m-30) REVERT: I 207 MET cc_start: 0.9076 (mmm) cc_final: 0.8554 (mmm) REVERT: J 54 MET cc_start: 0.6862 (mmt) cc_final: 0.6302 (mmt) REVERT: J 68 LYS cc_start: 0.9276 (tttt) cc_final: 0.9027 (tptt) REVERT: J 69 LYS cc_start: 0.9071 (mttt) cc_final: 0.8701 (mmmt) REVERT: J 82 LYS cc_start: 0.9300 (mttt) cc_final: 0.8983 (tmtt) REVERT: J 91 ILE cc_start: 0.9494 (tt) cc_final: 0.9274 (tt) REVERT: J 132 MET cc_start: 0.9108 (OUTLIER) cc_final: 0.8240 (mmt) REVERT: J 134 VAL cc_start: 0.9385 (t) cc_final: 0.9066 (m) REVERT: J 137 ARG cc_start: 0.8434 (mtm180) cc_final: 0.8049 (ptt180) REVERT: J 185 ASN cc_start: 0.8493 (t0) cc_final: 0.8213 (t0) REVERT: J 194 ASN cc_start: 0.7873 (OUTLIER) cc_final: 0.7214 (t0) REVERT: J 203 ILE cc_start: 0.9428 (OUTLIER) cc_final: 0.8936 (tt) REVERT: J 207 MET cc_start: 0.8693 (mmm) cc_final: 0.8123 (mmm) REVERT: J 224 PHE cc_start: 0.8067 (m-80) cc_final: 0.7683 (m-80) REVERT: K 38 PHE cc_start: 0.5181 (OUTLIER) cc_final: 0.4867 (m-80) REVERT: K 68 LYS cc_start: 0.9476 (mttt) cc_final: 0.8918 (pttm) REVERT: K 72 MET cc_start: 0.9191 (mtt) cc_final: 0.8610 (mmt) REVERT: K 76 MET cc_start: 0.9120 (mmm) cc_final: 0.8770 (mmm) REVERT: K 117 ASP cc_start: 0.8986 (m-30) cc_final: 0.8769 (m-30) REVERT: K 129 GLU cc_start: 0.8496 (mm-30) cc_final: 0.8157 (mm-30) REVERT: K 132 MET cc_start: 0.8577 (mpp) cc_final: 0.8210 (mpp) REVERT: K 154 MET cc_start: 0.8831 (mmm) cc_final: 0.8462 (mtt) REVERT: K 182 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7869 (mm-30) REVERT: K 194 ASN cc_start: 0.8864 (t0) cc_final: 0.8031 (t0) REVERT: K 201 ASP cc_start: 0.8619 (p0) cc_final: 0.8382 (p0) REVERT: K 205 GLN cc_start: 0.8978 (mm110) cc_final: 0.8498 (mm-40) REVERT: K 208 MET cc_start: 0.8560 (mmm) cc_final: 0.7776 (mpp) REVERT: L 27 GLU cc_start: 0.8659 (tp30) cc_final: 0.8293 (tp30) REVERT: L 45 ILE cc_start: 0.9371 (OUTLIER) cc_final: 0.8999 (tp) REVERT: L 72 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8609 (mm-30) REVERT: L 102 LYS cc_start: 0.8399 (mmtm) cc_final: 0.7642 (tptp) REVERT: L 112 MET cc_start: 0.8409 (tmm) cc_final: 0.8105 (tmm) REVERT: M 26 ARG cc_start: 0.9231 (ttp80) cc_final: 0.9018 (ttp80) REVERT: M 87 TYR cc_start: 0.8732 (OUTLIER) cc_final: 0.7881 (t80) REVERT: M 88 PHE cc_start: 0.8518 (t80) cc_final: 0.8186 (m-80) REVERT: M 102 PHE cc_start: 0.8135 (t80) cc_final: 0.7460 (t80) REVERT: N 113 ASN cc_start: 0.8893 (m-40) cc_final: 0.8562 (m110) REVERT: O 86 ASN cc_start: 0.9280 (m110) cc_final: 0.8873 (p0) REVERT: O 105 ASP cc_start: 0.8367 (t0) cc_final: 0.7404 (t0) REVERT: O 107 ARG cc_start: 0.8784 (ttp-110) cc_final: 0.7718 (ttm-80) REVERT: Q 46 ARG cc_start: 0.9071 (ttm110) cc_final: 0.8776 (ttm170) REVERT: Q 55 TRP cc_start: 0.8831 (m100) cc_final: 0.8408 (m100) REVERT: Q 60 TYR cc_start: 0.8274 (m-10) cc_final: 0.7953 (m-10) REVERT: Q 74 CYS cc_start: 0.7975 (m) cc_final: 0.7585 (m) REVERT: Q 92 LEU cc_start: 0.9446 (tt) cc_final: 0.9144 (mm) REVERT: Q 101 PHE cc_start: 0.9135 (m-80) cc_final: 0.8499 (m-80) REVERT: Q 103 MET cc_start: 0.8068 (tpp) cc_final: 0.7602 (tpp) REVERT: Q 123 LYS cc_start: 0.9281 (mmmt) cc_final: 0.9040 (mmtt) REVERT: Q 125 ASP cc_start: 0.8804 (t0) cc_final: 0.8455 (t0) REVERT: Q 132 GLN cc_start: 0.9496 (mt0) cc_final: 0.9266 (mp10) REVERT: Q 150 ASN cc_start: 0.9118 (OUTLIER) cc_final: 0.8528 (p0) REVERT: Q 162 GLN cc_start: 0.9483 (mm-40) cc_final: 0.9112 (tt0) REVERT: Q 166 TYR cc_start: 0.8860 (m-80) cc_final: 0.8300 (m-80) REVERT: Q 181 LEU cc_start: 0.9337 (mt) cc_final: 0.9014 (pp) REVERT: Q 184 HIS cc_start: 0.9736 (OUTLIER) cc_final: 0.9458 (t-90) REVERT: Q 197 TYR cc_start: 0.9267 (OUTLIER) cc_final: 0.8399 (m-80) REVERT: Q 228 THR cc_start: 0.9820 (p) cc_final: 0.9585 (p) REVERT: Q 229 MET cc_start: 0.9484 (mmm) cc_final: 0.9028 (mmm) REVERT: R 55 TRP cc_start: 0.8309 (m100) cc_final: 0.7740 (m100) REVERT: R 61 ARG cc_start: 0.8021 (mmp80) cc_final: 0.7633 (mmp80) REVERT: R 90 GLU cc_start: 0.9242 (mm-30) cc_final: 0.8623 (pp20) REVERT: R 103 MET cc_start: 0.7714 (ptp) cc_final: 0.7240 (ptp) REVERT: R 108 ILE cc_start: 0.9439 (mm) cc_final: 0.9145 (mp) REVERT: R 115 MET cc_start: 0.8284 (mmm) cc_final: 0.7227 (mmm) REVERT: R 155 MET cc_start: 0.9156 (mtm) cc_final: 0.8635 (mmm) REVERT: R 166 TYR cc_start: 0.9341 (m-80) cc_final: 0.8922 (m-80) REVERT: R 188 MET cc_start: 0.9096 (tpt) cc_final: 0.8663 (tpp) REVERT: R 213 PHE cc_start: 0.6926 (m-80) cc_final: 0.5966 (m-80) REVERT: S 47 GLU cc_start: 0.8744 (pp20) cc_final: 0.8482 (pp20) REVERT: S 57 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8598 (tp30) REVERT: S 87 ILE cc_start: 0.9542 (mt) cc_final: 0.9089 (mt) REVERT: S 105 LEU cc_start: 0.8933 (mt) cc_final: 0.8306 (mp) REVERT: S 109 GLU cc_start: 0.8779 (mt-10) cc_final: 0.7892 (pt0) REVERT: S 115 MET cc_start: 0.9387 (mmm) cc_final: 0.8936 (mmm) REVERT: S 121 LEU cc_start: 0.9023 (mp) cc_final: 0.8446 (tp) REVERT: S 122 TRP cc_start: 0.8600 (m100) cc_final: 0.8124 (m100) REVERT: S 139 TYR cc_start: 0.9363 (t80) cc_final: 0.8993 (t80) REVERT: S 200 PHE cc_start: 0.8840 (m-80) cc_final: 0.8376 (m-80) REVERT: T 58 HIS cc_start: 0.8476 (t70) cc_final: 0.7986 (t-90) REVERT: T 73 ARG cc_start: 0.9120 (mmm160) cc_final: 0.8389 (tpt90) REVERT: T 92 HIS cc_start: 0.8454 (m-70) cc_final: 0.7999 (m90) REVERT: T 97 LYS cc_start: 0.9394 (ptpp) cc_final: 0.8919 (ptpp) REVERT: T 106 LEU cc_start: 0.8692 (tp) cc_final: 0.8421 (tt) REVERT: T 116 ASP cc_start: 0.8958 (p0) cc_final: 0.8599 (p0) REVERT: T 125 TYR cc_start: 0.8900 (t80) cc_final: 0.8438 (t80) REVERT: T 127 THR cc_start: 0.8566 (p) cc_final: 0.8361 (p) REVERT: T 136 TYR cc_start: 0.8572 (m-80) cc_final: 0.8135 (m-80) REVERT: T 143 PHE cc_start: 0.9204 (p90) cc_final: 0.8817 (p90) REVERT: T 151 PHE cc_start: 0.8899 (t80) cc_final: 0.8257 (t80) REVERT: T 155 LYS cc_start: 0.8963 (mmtm) cc_final: 0.8503 (mmmt) REVERT: T 165 ASN cc_start: 0.8453 (t0) cc_final: 0.8148 (m-40) REVERT: T 202 ASP cc_start: 0.9527 (t0) cc_final: 0.9285 (p0) REVERT: T 218 TRP cc_start: 0.7870 (m100) cc_final: 0.6131 (m100) REVERT: U 183 TRP cc_start: 0.8508 (t60) cc_final: 0.7932 (t60) REVERT: a 8 GLU cc_start: 0.8594 (mp0) cc_final: 0.7921 (mp0) REVERT: a 17 LEU cc_start: 0.8815 (tp) cc_final: 0.8611 (tp) REVERT: a 69 GLU cc_start: 0.8715 (mt-10) cc_final: 0.8221 (mm-30) REVERT: a 122 PHE cc_start: 0.8933 (t80) cc_final: 0.8605 (t80) REVERT: a 127 GLU cc_start: 0.9464 (OUTLIER) cc_final: 0.8980 (tp30) REVERT: a 298 ARG cc_start: 0.9294 (mmm160) cc_final: 0.9058 (mmm160) REVERT: a 299 LYS cc_start: 0.8374 (mtpt) cc_final: 0.7697 (mtmt) REVERT: a 416 MET cc_start: 0.8634 (mmm) cc_final: 0.8175 (mmm) REVERT: a 417 THR cc_start: 0.9357 (m) cc_final: 0.9145 (p) REVERT: a 439 MET cc_start: 0.8402 (OUTLIER) cc_final: 0.7937 (ppp) REVERT: a 447 ARG cc_start: 0.6297 (ptt-90) cc_final: 0.5468 (mtp-110) REVERT: a 455 LEU cc_start: 0.8783 (mt) cc_final: 0.8438 (tt) REVERT: a 463 ILE cc_start: 0.8638 (OUTLIER) cc_final: 0.8436 (mp) REVERT: a 529 LYS cc_start: 0.8637 (pttt) cc_final: 0.8401 (mmmt) REVERT: a 538 MET cc_start: 0.7314 (ptt) cc_final: 0.6984 (ptt) REVERT: a 540 MET cc_start: 0.8694 (ptp) cc_final: 0.8369 (ptp) REVERT: a 551 PHE cc_start: 0.9045 (t80) cc_final: 0.8429 (t80) REVERT: a 579 PHE cc_start: 0.8606 (t80) cc_final: 0.8364 (t80) REVERT: a 594 LYS cc_start: 0.9057 (tptm) cc_final: 0.8523 (tptm) REVERT: a 645 MET cc_start: 0.9030 (tpt) cc_final: 0.8513 (mmm) REVERT: a 759 MET cc_start: 0.2983 (mmp) cc_final: 0.2294 (tpp) REVERT: a 795 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8106 (mm-30) REVERT: b 7 LEU cc_start: 0.8610 (mt) cc_final: 0.8266 (tt) REVERT: b 15 PHE cc_start: 0.8997 (t80) cc_final: 0.8407 (t80) REVERT: b 19 MET cc_start: 0.7955 (mtp) cc_final: 0.7118 (mtp) REVERT: b 48 MET cc_start: 0.8847 (tmm) cc_final: 0.8301 (tmm) REVERT: b 67 TRP cc_start: 0.8809 (m-10) cc_final: 0.8387 (m-10) REVERT: b 71 ILE cc_start: 0.8949 (OUTLIER) cc_final: 0.8704 (mp) REVERT: b 103 TYR cc_start: 0.8917 (m-10) cc_final: 0.8187 (m-80) REVERT: b 113 ASN cc_start: 0.8449 (t0) cc_final: 0.8053 (t0) REVERT: b 128 HIS cc_start: 0.7763 (m-70) cc_final: 0.7488 (m-70) REVERT: b 180 GLU cc_start: 0.8697 (pt0) cc_final: 0.8459 (pm20) REVERT: b 200 ARG cc_start: 0.7682 (mmp-170) cc_final: 0.7329 (mmm160) REVERT: c 266 GLN cc_start: 0.8339 (tp-100) cc_final: 0.7743 (tt0) REVERT: c 276 TRP cc_start: 0.8255 (m100) cc_final: 0.7799 (m100) REVERT: c 320 ILE cc_start: 0.9517 (mp) cc_final: 0.8807 (mp) REVERT: c 337 GLU cc_start: 0.7922 (pm20) cc_final: 0.7689 (pm20) REVERT: c 340 GLU cc_start: 0.6300 (mm-30) cc_final: 0.5867 (tp30) REVERT: c 394 GLN cc_start: 0.8269 (tt0) cc_final: 0.7549 (tt0) REVERT: c 396 GLN cc_start: 0.9232 (tt0) cc_final: 0.8403 (tm-30) REVERT: c 450 ASP cc_start: 0.8342 (t0) cc_final: 0.8085 (t0) REVERT: d 39 CYS cc_start: 0.7921 (m) cc_final: 0.5159 (m) REVERT: d 44 ASP cc_start: 0.8876 (m-30) cc_final: 0.8029 (m-30) REVERT: d 46 LYS cc_start: 0.9413 (tttt) cc_final: 0.9000 (tptt) REVERT: d 48 HIS cc_start: 0.8425 (m90) cc_final: 0.7817 (m-70) REVERT: d 73 LYS cc_start: 0.9462 (mmmt) cc_final: 0.8578 (mmmm) REVERT: d 76 GLU cc_start: 0.8848 (mt-10) cc_final: 0.8491 (mt-10) REVERT: d 98 ASP cc_start: 0.8616 (m-30) cc_final: 0.8097 (m-30) REVERT: d 138 MET cc_start: 0.8170 (mmm) cc_final: 0.7963 (mmm) REVERT: d 209 CYS cc_start: 0.8649 (m) cc_final: 0.8157 (m) REVERT: d 237 ARG cc_start: 0.8037 (OUTLIER) cc_final: 0.7762 (mtp180) REVERT: d 300 LYS cc_start: 0.9276 (tttt) cc_final: 0.8957 (ttmm) REVERT: d 348 ILE cc_start: 0.9362 (mt) cc_final: 0.9158 (mp) REVERT: e 19 LEU cc_start: 0.8949 (mm) cc_final: 0.8551 (mm) REVERT: f 59 TYR cc_start: 0.7724 (m-10) cc_final: 0.7274 (m-10) REVERT: f 61 LEU cc_start: 0.9455 (mt) cc_final: 0.9141 (tp) REVERT: f 67 TYR cc_start: 0.7743 (t80) cc_final: 0.7370 (t80) REVERT: g 10 TYR cc_start: 0.9302 (p90) cc_final: 0.8990 (p90) REVERT: g 14 PHE cc_start: 0.8205 (m-80) cc_final: 0.7861 (m-80) REVERT: g 47 MET cc_start: 0.8330 (OUTLIER) cc_final: 0.7606 (mmm) REVERT: g 68 TYR cc_start: 0.8769 (m-10) cc_final: 0.8473 (m-80) REVERT: g 90 PHE cc_start: 0.9179 (m-80) cc_final: 0.8592 (t80) REVERT: g 92 GLN cc_start: 0.8802 (mm-40) cc_final: 0.8518 (mm-40) REVERT: g 110 ILE cc_start: 0.9053 (mt) cc_final: 0.8592 (tt) REVERT: h 13 PHE cc_start: 0.9206 (t80) cc_final: 0.8882 (t80) REVERT: h 17 MET cc_start: 0.9278 (mmp) cc_final: 0.8897 (mmp) REVERT: h 53 MET cc_start: 0.6767 (mmm) cc_final: 0.5696 (ttt) REVERT: h 61 MET cc_start: 0.8889 (mtp) cc_final: 0.8477 (mtm) REVERT: h 91 LEU cc_start: 0.9177 (mt) cc_final: 0.8957 (mt) REVERT: h 92 GLN cc_start: 0.8797 (mt0) cc_final: 0.8489 (mm-40) REVERT: h 139 GLU cc_start: 0.8896 (tp30) cc_final: 0.8390 (tp30) REVERT: h 140 VAL cc_start: 0.9515 (p) cc_final: 0.8389 (p) REVERT: h 141 LEU cc_start: 0.9643 (mp) cc_final: 0.9383 (mp) REVERT: h 144 TYR cc_start: 0.9321 (m-10) cc_final: 0.8736 (m-80) REVERT: i 36 LYS cc_start: 0.8721 (tptt) cc_final: 0.8426 (tttt) REVERT: i 102 SER cc_start: 0.8560 (m) cc_final: 0.7932 (p) REVERT: i 155 LYS cc_start: 0.8359 (mttt) cc_final: 0.7875 (mtpp) REVERT: j 54 LYS cc_start: 0.8732 (mttt) cc_final: 0.8365 (mtpp) REVERT: j 82 ASP cc_start: 0.8245 (t70) cc_final: 0.7690 (t0) REVERT: j 98 SER cc_start: 0.9266 (m) cc_final: 0.9000 (m) REVERT: k 54 LYS cc_start: 0.8624 (mttt) cc_final: 0.8109 (mmtp) REVERT: k 90 PHE cc_start: 0.9066 (m-80) cc_final: 0.8699 (m-80) REVERT: k 97 LEU cc_start: 0.9201 (mt) cc_final: 0.8969 (mt) REVERT: k 126 ARG cc_start: 0.8432 (mtp85) cc_final: 0.8073 (mtp180) REVERT: k 144 TYR cc_start: 0.8571 (m-80) cc_final: 0.7977 (m-80) REVERT: l 48 ARG cc_start: 0.8097 (mpt180) cc_final: 0.7737 (mpp80) REVERT: l 54 LYS cc_start: 0.9028 (mttt) cc_final: 0.8612 (mtpt) REVERT: l 90 PHE cc_start: 0.8431 (m-80) cc_final: 0.8214 (m-80) REVERT: l 91 LEU cc_start: 0.8760 (mt) cc_final: 0.8533 (mt) REVERT: l 104 LEU cc_start: 0.9147 (tp) cc_final: 0.8810 (tp) REVERT: m 54 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8779 (pttt) REVERT: m 61 MET cc_start: 0.8992 (mmm) cc_final: 0.8627 (mmp) REVERT: n 54 LYS cc_start: 0.7786 (mmtt) cc_final: 0.7457 (mmtt) REVERT: n 90 PHE cc_start: 0.9161 (m-80) cc_final: 0.8871 (m-80) REVERT: n 108 PHE cc_start: 0.7939 (t80) cc_final: 0.7607 (m-80) REVERT: n 126 ARG cc_start: 0.8671 (mmm-85) cc_final: 0.8461 (ttm-80) REVERT: n 128 PHE cc_start: 0.8668 (t80) cc_final: 0.8263 (t80) REVERT: n 137 PHE cc_start: 0.9029 (OUTLIER) cc_final: 0.8810 (m-10) REVERT: o 53 MET cc_start: 0.8744 (mmm) cc_final: 0.7932 (tmm) REVERT: o 54 LYS cc_start: 0.8274 (mttt) cc_final: 0.7554 (mmtt) REVERT: o 133 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8991 (tt) REVERT: o 144 TYR cc_start: 0.8770 (m-10) cc_final: 0.8448 (m-10) REVERT: p 304 SER cc_start: 0.9382 (p) cc_final: 0.8956 (t) REVERT: p 308 ASN cc_start: 0.9259 (OUTLIER) cc_final: 0.8943 (t0) REVERT: p 327 ASN cc_start: 0.9130 (m-40) cc_final: 0.8892 (m110) REVERT: p 330 ASN cc_start: 0.8404 (m110) cc_final: 0.7761 (m110) outliers start: 354 outliers final: 256 residues processed: 2618 average time/residue: 0.6714 time to fit residues: 2984.3235 Evaluate side-chains 2647 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 2359 time to evaluate : 6.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 309 THR Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain A residue 508 THR Chi-restraints excluded: chain A residue 596 LYS Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 298 VAL Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 327 ILE Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 346 MET Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain B residue 574 MET Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 295 THR Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 515 ILE Chi-restraints excluded: chain D residue 39 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 333 THR Chi-restraints excluded: chain D residue 359 ASP Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 475 GLU Chi-restraints excluded: chain D residue 494 ARG Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 285 LEU Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 302 SER Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain E residue 418 VAL Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 401 LEU Chi-restraints excluded: chain F residue 423 TYR Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain F residue 495 ILE Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 370 VAL Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 61 VAL Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 137 ASN Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 210 LYS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 91 ILE Chi-restraints excluded: chain I residue 187 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 56 TYR Chi-restraints excluded: chain J residue 63 GLN Chi-restraints excluded: chain J residue 132 MET Chi-restraints excluded: chain J residue 193 SER Chi-restraints excluded: chain J residue 194 ASN Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 105 VAL Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 176 ASP Chi-restraints excluded: chain K residue 187 ASP Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 45 ILE Chi-restraints excluded: chain L residue 46 ASN Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain M residue 29 LYS Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 110 ILE Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 97 SER Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 126 TYR Chi-restraints excluded: chain Q residue 146 THR Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 197 TYR Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain R residue 57 GLU Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 168 ILE Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 14 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 183 LEU Chi-restraints excluded: chain S residue 203 TYR Chi-restraints excluded: chain S residue 216 ILE Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 130 PHE Chi-restraints excluded: chain T residue 187 ASP Chi-restraints excluded: chain T residue 208 GLU Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 463 ILE Chi-restraints excluded: chain a residue 479 TRP Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 586 TYR Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain a residue 752 LEU Chi-restraints excluded: chain a residue 776 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 96 PHE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain b residue 201 VAL Chi-restraints excluded: chain c residue 339 LEU Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 53 ASP Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 132 LEU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 237 ARG Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 307 LEU Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 344 ILE Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 81 THR Chi-restraints excluded: chain g residue 82 ASP Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 85 THR Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 108 PHE Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 59 VAL Chi-restraints excluded: chain j residue 64 ILE Chi-restraints excluded: chain j residue 65 ILE Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain k residue 9 GLU Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 65 ILE Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain k residue 141 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 75 LEU Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 32 TYR Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 70 LEU Chi-restraints excluded: chain m residue 75 LEU Chi-restraints excluded: chain m residue 82 ASP Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 133 LEU Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 59 VAL Chi-restraints excluded: chain n residue 60 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 101 LEU Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 123 GLN Chi-restraints excluded: chain n residue 137 PHE Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain n residue 153 SER Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 71 VAL Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 133 LEU Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 291 SER Chi-restraints excluded: chain p residue 308 ASN Chi-restraints excluded: chain p residue 310 VAL Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 838 optimal weight: 2.9990 chunk 98 optimal weight: 2.9990 chunk 495 optimal weight: 4.9990 chunk 635 optimal weight: 0.7980 chunk 492 optimal weight: 0.0980 chunk 732 optimal weight: 3.9990 chunk 485 optimal weight: 1.9990 chunk 866 optimal weight: 0.6980 chunk 542 optimal weight: 0.5980 chunk 528 optimal weight: 6.9990 chunk 400 optimal weight: 0.6980 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 171 GLN ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN E 161 GLN ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 385 ASN G 336 HIS ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 69 GLN ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 375 GLN ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 152 ASN ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7784 moved from start: 0.5942 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 72516 Z= 0.223 Angle : 0.752 14.301 98011 Z= 0.378 Chirality : 0.045 0.299 11109 Planarity : 0.005 0.122 12543 Dihedral : 5.224 107.495 9844 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 20.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 4.03 % Allowed : 24.52 % Favored : 71.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.23 (0.09), residues: 8999 helix: 0.08 (0.07), residues: 5117 sheet: -0.74 (0.16), residues: 941 loop : -0.05 (0.12), residues: 2941 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRP a 324 HIS 0.021 0.001 HIS a 802 PHE 0.049 0.002 PHE g 108 TYR 0.054 0.002 TYR j 87 ARG 0.020 0.001 ARG D 494 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2801 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 310 poor density : 2491 time to evaluate : 7.076 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: A 39 MET cc_start: 0.8815 (tpt) cc_final: 0.8465 (tpt) REVERT: A 58 GLU cc_start: 0.7630 (tm-30) cc_final: 0.7052 (tm-30) REVERT: A 117 TYR cc_start: 0.9346 (m-80) cc_final: 0.9067 (m-80) REVERT: A 172 SER cc_start: 0.9115 (m) cc_final: 0.8850 (m) REVERT: A 194 LEU cc_start: 0.8809 (pt) cc_final: 0.8288 (tt) REVERT: A 201 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7409 (mp0) REVERT: A 262 SER cc_start: 0.9328 (m) cc_final: 0.9020 (p) REVERT: A 286 GLU cc_start: 0.8569 (tt0) cc_final: 0.8054 (tt0) REVERT: A 306 MET cc_start: 0.8655 (tpp) cc_final: 0.8262 (tpp) REVERT: A 387 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8797 (tp30) REVERT: A 403 SER cc_start: 0.8785 (p) cc_final: 0.8267 (t) REVERT: A 478 LYS cc_start: 0.9434 (mtmm) cc_final: 0.9050 (ptpp) REVERT: A 513 LYS cc_start: 0.9586 (pptt) cc_final: 0.9184 (pptt) REVERT: A 540 MET cc_start: 0.9041 (mmp) cc_final: 0.8187 (mmm) REVERT: A 548 TYR cc_start: 0.9311 (t80) cc_final: 0.9054 (t80) REVERT: A 550 MET cc_start: 0.9527 (mtp) cc_final: 0.9151 (mtp) REVERT: A 552 ARG cc_start: 0.9419 (ptm-80) cc_final: 0.9083 (ttp-110) REVERT: A 553 ARG cc_start: 0.9290 (tmm-80) cc_final: 0.8958 (tmm-80) REVERT: A 574 MET cc_start: 0.8630 (tmm) cc_final: 0.8323 (tmm) REVERT: A 579 TYR cc_start: 0.9093 (t80) cc_final: 0.8850 (t80) REVERT: A 586 PHE cc_start: 0.9202 (m-10) cc_final: 0.8462 (m-10) REVERT: B 89 GLU cc_start: 0.7611 (mt-10) cc_final: 0.7281 (mt-10) REVERT: B 95 MET cc_start: 0.9054 (mmm) cc_final: 0.8487 (mmm) REVERT: B 139 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.8291 (pttm) REVERT: B 252 PHE cc_start: 0.9041 (p90) cc_final: 0.8511 (p90) REVERT: B 254 CYS cc_start: 0.8387 (m) cc_final: 0.8120 (m) REVERT: B 391 ARG cc_start: 0.8478 (ttp-170) cc_final: 0.8210 (ttp-170) REVERT: B 393 LYS cc_start: 0.8573 (ttmt) cc_final: 0.8237 (ttmt) REVERT: B 419 ASP cc_start: 0.8339 (t0) cc_final: 0.7887 (t0) REVERT: B 438 LYS cc_start: 0.9221 (pttt) cc_final: 0.8983 (pttt) REVERT: B 441 GLN cc_start: 0.9102 (mt0) cc_final: 0.8658 (mm110) REVERT: B 482 ILE cc_start: 0.9054 (mt) cc_final: 0.8753 (mt) REVERT: B 485 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8778 (tp30) REVERT: B 513 LYS cc_start: 0.9535 (OUTLIER) cc_final: 0.9129 (ttpp) REVERT: B 522 GLN cc_start: 0.8394 (tt0) cc_final: 0.8137 (tt0) REVERT: B 540 MET cc_start: 0.8012 (mtp) cc_final: 0.7621 (mtm) REVERT: B 547 PHE cc_start: 0.8638 (t80) cc_final: 0.8304 (t80) REVERT: B 550 MET cc_start: 0.8646 (mtp) cc_final: 0.8292 (mtm) REVERT: B 591 LYS cc_start: 0.9328 (mmmm) cc_final: 0.8674 (tptp) REVERT: B 613 ARG cc_start: 0.9588 (ptp-110) cc_final: 0.9214 (ptp90) REVERT: C 133 TRP cc_start: 0.8830 (m100) cc_final: 0.8435 (m100) REVERT: C 224 ASN cc_start: 0.8693 (p0) cc_final: 0.8458 (p0) REVERT: C 229 THR cc_start: 0.9294 (m) cc_final: 0.9044 (p) REVERT: C 246 THR cc_start: 0.9531 (m) cc_final: 0.8948 (p) REVERT: C 270 ASP cc_start: 0.8538 (m-30) cc_final: 0.8181 (m-30) REVERT: C 303 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8807 (tp30) REVERT: C 304 SER cc_start: 0.9019 (m) cc_final: 0.8745 (p) REVERT: C 340 MET cc_start: 0.8129 (mtm) cc_final: 0.7311 (mtt) REVERT: C 346 MET cc_start: 0.8683 (ttt) cc_final: 0.8217 (ttt) REVERT: C 354 TRP cc_start: 0.9253 (t60) cc_final: 0.8766 (t60) REVERT: C 360 GLU cc_start: 0.7400 (tt0) cc_final: 0.7053 (tt0) REVERT: C 401 GLU cc_start: 0.7630 (pp20) cc_final: 0.7126 (pp20) REVERT: C 406 ILE cc_start: 0.9336 (mt) cc_final: 0.9076 (mm) REVERT: C 442 ARG cc_start: 0.8985 (mmm-85) cc_final: 0.8727 (mmm-85) REVERT: C 485 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8796 (mt-10) REVERT: C 503 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7444 (mm-30) REVERT: C 531 PHE cc_start: 0.7369 (p90) cc_final: 0.7035 (p90) REVERT: C 540 MET cc_start: 0.8201 (mtp) cc_final: 0.7066 (mtm) REVERT: C 552 ARG cc_start: 0.8815 (mmm-85) cc_final: 0.8379 (mmm-85) REVERT: C 573 HIS cc_start: 0.8766 (m90) cc_final: 0.8485 (m90) REVERT: C 574 MET cc_start: 0.8962 (mmm) cc_final: 0.8482 (mpp) REVERT: C 598 LYS cc_start: 0.9578 (pttm) cc_final: 0.9299 (mttp) REVERT: C 601 TYR cc_start: 0.7300 (m-10) cc_final: 0.6764 (m-10) REVERT: C 612 PHE cc_start: 0.9423 (m-80) cc_final: 0.8865 (m-80) REVERT: C 613 ARG cc_start: 0.9670 (mtt180) cc_final: 0.9343 (mtp85) REVERT: D 39 TYR cc_start: 0.8085 (OUTLIER) cc_final: 0.7406 (p90) REVERT: D 70 GLU cc_start: 0.8599 (tt0) cc_final: 0.8316 (tt0) REVERT: D 100 GLU cc_start: 0.8068 (mp0) cc_final: 0.7544 (mp0) REVERT: D 125 GLU cc_start: 0.8948 (OUTLIER) cc_final: 0.8634 (tt0) REVERT: D 137 LYS cc_start: 0.8734 (tppt) cc_final: 0.8384 (tppt) REVERT: D 146 LEU cc_start: 0.8621 (tp) cc_final: 0.8271 (tp) REVERT: D 149 ASP cc_start: 0.8961 (t0) cc_final: 0.8483 (m-30) REVERT: D 153 ILE cc_start: 0.9428 (tt) cc_final: 0.9012 (pt) REVERT: D 162 CYS cc_start: 0.7659 (m) cc_final: 0.6576 (m) REVERT: D 171 GLN cc_start: 0.8144 (OUTLIER) cc_final: 0.7200 (tt0) REVERT: D 182 SER cc_start: 0.8697 (p) cc_final: 0.7934 (t) REVERT: D 256 ASN cc_start: 0.7182 (m110) cc_final: 0.6724 (p0) REVERT: D 266 ASP cc_start: 0.9034 (OUTLIER) cc_final: 0.8642 (m-30) REVERT: D 320 ARG cc_start: 0.8149 (mmm-85) cc_final: 0.7734 (mmm-85) REVERT: D 342 GLU cc_start: 0.7469 (pt0) cc_final: 0.6351 (pt0) REVERT: D 348 ILE cc_start: 0.9118 (mt) cc_final: 0.8888 (mm) REVERT: D 355 THR cc_start: 0.9009 (m) cc_final: 0.8284 (p) REVERT: D 438 VAL cc_start: 0.8994 (t) cc_final: 0.8783 (p) REVERT: D 465 GLN cc_start: 0.8200 (tt0) cc_final: 0.7977 (mt0) REVERT: D 475 GLU cc_start: 0.8360 (OUTLIER) cc_final: 0.8099 (pt0) REVERT: E 92 SER cc_start: 0.9282 (OUTLIER) cc_final: 0.8954 (m) REVERT: E 132 PHE cc_start: 0.8142 (m-80) cc_final: 0.7404 (m-10) REVERT: E 135 SER cc_start: 0.8739 (p) cc_final: 0.8067 (t) REVERT: E 149 ASP cc_start: 0.8377 (OUTLIER) cc_final: 0.8113 (m-30) REVERT: E 208 ARG cc_start: 0.7940 (ttm170) cc_final: 0.7634 (ttp-110) REVERT: E 238 MET cc_start: 0.8449 (tpp) cc_final: 0.8121 (tpp) REVERT: E 262 ASN cc_start: 0.8250 (t0) cc_final: 0.7824 (t0) REVERT: E 270 GLU cc_start: 0.8188 (mt-10) cc_final: 0.7810 (tt0) REVERT: E 289 CYS cc_start: 0.8902 (m) cc_final: 0.8052 (t) REVERT: E 336 GLU cc_start: 0.8604 (mm-30) cc_final: 0.7965 (mm-30) REVERT: E 374 GLU cc_start: 0.8455 (OUTLIER) cc_final: 0.6798 (mm-30) REVERT: E 382 GLN cc_start: 0.9189 (mt0) cc_final: 0.8617 (tp40) REVERT: E 397 SER cc_start: 0.8484 (m) cc_final: 0.7557 (p) REVERT: E 421 GLN cc_start: 0.8308 (tp40) cc_final: 0.8081 (mm-40) REVERT: E 456 GLN cc_start: 0.8160 (mt0) cc_final: 0.7819 (mp10) REVERT: E 465 GLN cc_start: 0.7116 (tt0) cc_final: 0.6315 (tt0) REVERT: E 481 TRP cc_start: 0.8680 (m100) cc_final: 0.8235 (m100) REVERT: E 494 ARG cc_start: 0.8687 (mmt90) cc_final: 0.8098 (mmt90) REVERT: F 70 GLU cc_start: 0.8759 (tt0) cc_final: 0.8467 (tt0) REVERT: F 132 PHE cc_start: 0.9162 (m-80) cc_final: 0.8958 (m-80) REVERT: F 201 GLU cc_start: 0.7621 (mp0) cc_final: 0.7117 (mp0) REVERT: F 209 GLN cc_start: 0.7817 (mt0) cc_final: 0.7547 (mt0) REVERT: F 245 LYS cc_start: 0.8037 (tttt) cc_final: 0.7608 (ttpt) REVERT: F 254 MET cc_start: 0.8875 (tpp) cc_final: 0.8192 (tpp) REVERT: F 256 ASN cc_start: 0.8748 (t0) cc_final: 0.8303 (t0) REVERT: F 327 MET cc_start: 0.8557 (tmm) cc_final: 0.8299 (tmm) REVERT: F 341 VAL cc_start: 0.9192 (m) cc_final: 0.8883 (p) REVERT: F 358 ASN cc_start: 0.8417 (t0) cc_final: 0.7852 (t0) REVERT: F 383 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8365 (mt) REVERT: F 385 ASN cc_start: 0.9430 (m-40) cc_final: 0.9020 (m-40) REVERT: F 386 ARG cc_start: 0.9176 (mmm-85) cc_final: 0.8957 (tpp80) REVERT: F 397 SER cc_start: 0.9000 (m) cc_final: 0.8591 (p) REVERT: F 402 MET cc_start: 0.9050 (ttp) cc_final: 0.8607 (ttp) REVERT: F 403 LYS cc_start: 0.9021 (mtpt) cc_final: 0.8642 (ptmt) REVERT: F 406 ILE cc_start: 0.9494 (pt) cc_final: 0.9092 (mm) REVERT: G 4 PHE cc_start: 0.8047 (m-80) cc_final: 0.7793 (m-80) REVERT: G 5 TRP cc_start: 0.9051 (m-10) cc_final: 0.8800 (m-90) REVERT: G 105 PHE cc_start: 0.8279 (t80) cc_final: 0.8071 (t80) REVERT: G 145 ASN cc_start: 0.9327 (m-40) cc_final: 0.8999 (p0) REVERT: G 333 GLU cc_start: 0.9227 (tp30) cc_final: 0.8987 (mm-30) REVERT: H 14 MET cc_start: 0.8402 (mtt) cc_final: 0.8147 (mmt) REVERT: H 24 LYS cc_start: 0.8907 (mttt) cc_final: 0.8608 (mmmt) REVERT: H 67 PHE cc_start: 0.8894 (t80) cc_final: 0.8121 (t80) REVERT: H 68 SER cc_start: 0.9572 (t) cc_final: 0.8962 (p) REVERT: H 71 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7798 (mp0) REVERT: H 88 ASN cc_start: 0.8669 (p0) cc_final: 0.8402 (p0) REVERT: H 106 LEU cc_start: 0.8961 (mm) cc_final: 0.8693 (mm) REVERT: H 129 GLU cc_start: 0.8021 (pp20) cc_final: 0.6804 (pp20) REVERT: H 133 LYS cc_start: 0.9285 (tttt) cc_final: 0.8999 (tppt) REVERT: H 147 GLU cc_start: 0.9261 (mt-10) cc_final: 0.8835 (pt0) REVERT: H 152 GLN cc_start: 0.9516 (mm-40) cc_final: 0.8678 (mp10) REVERT: H 190 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8418 (mm-30) REVERT: H 206 GLN cc_start: 0.8078 (tp40) cc_final: 0.7757 (tm-30) REVERT: H 210 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.8867 (pttt) REVERT: H 213 LYS cc_start: 0.9451 (pttp) cc_final: 0.9152 (pttp) REVERT: I 16 MET cc_start: 0.3943 (mmp) cc_final: 0.3719 (mmm) REVERT: I 38 PHE cc_start: 0.8614 (t80) cc_final: 0.8259 (t80) REVERT: I 44 ARG cc_start: 0.9426 (ttp80) cc_final: 0.9054 (ptm-80) REVERT: I 57 TYR cc_start: 0.8842 (m-80) cc_final: 0.8586 (m-80) REVERT: I 76 MET cc_start: 0.8930 (ptt) cc_final: 0.8634 (ptt) REVERT: I 117 ASP cc_start: 0.8665 (m-30) cc_final: 0.8408 (m-30) REVERT: I 164 ASP cc_start: 0.8120 (t0) cc_final: 0.7910 (p0) REVERT: I 168 ASP cc_start: 0.8103 (t0) cc_final: 0.7694 (t0) REVERT: I 207 MET cc_start: 0.9043 (mmm) cc_final: 0.8508 (mmm) REVERT: J 54 MET cc_start: 0.6779 (mmt) cc_final: 0.6212 (mmt) REVERT: J 68 LYS cc_start: 0.9277 (tttt) cc_final: 0.8958 (tptt) REVERT: J 69 LYS cc_start: 0.9054 (mttt) cc_final: 0.8662 (mmmt) REVERT: J 72 MET cc_start: 0.8385 (tmm) cc_final: 0.8100 (tmm) REVERT: J 82 LYS cc_start: 0.9287 (mttt) cc_final: 0.8954 (tmtt) REVERT: J 134 VAL cc_start: 0.9355 (t) cc_final: 0.9060 (m) REVERT: J 137 ARG cc_start: 0.8435 (mtm180) cc_final: 0.8053 (ptt180) REVERT: J 194 ASN cc_start: 0.7800 (OUTLIER) cc_final: 0.7183 (t0) REVERT: J 197 GLU cc_start: 0.8595 (pp20) cc_final: 0.8172 (pp20) REVERT: J 201 ASP cc_start: 0.8796 (p0) cc_final: 0.8507 (p0) REVERT: J 203 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9107 (tt) REVERT: J 207 MET cc_start: 0.8730 (mmm) cc_final: 0.8157 (mmm) REVERT: J 224 PHE cc_start: 0.8110 (m-80) cc_final: 0.7818 (m-80) REVERT: K 68 LYS cc_start: 0.9488 (mttt) cc_final: 0.8929 (pttm) REVERT: K 72 MET cc_start: 0.9176 (mtt) cc_final: 0.8579 (mmt) REVERT: K 76 MET cc_start: 0.9147 (mmm) cc_final: 0.8804 (mmm) REVERT: K 117 ASP cc_start: 0.8956 (m-30) cc_final: 0.8722 (m-30) REVERT: K 129 GLU cc_start: 0.8398 (mm-30) cc_final: 0.8056 (mm-30) REVERT: K 132 MET cc_start: 0.8535 (mpp) cc_final: 0.8139 (mpp) REVERT: K 154 MET cc_start: 0.8772 (mmm) cc_final: 0.8449 (mtt) REVERT: K 168 ASP cc_start: 0.8882 (t0) cc_final: 0.8514 (t0) REVERT: K 194 ASN cc_start: 0.8862 (t0) cc_final: 0.8051 (t0) REVERT: K 201 ASP cc_start: 0.8627 (p0) cc_final: 0.8392 (p0) REVERT: K 205 GLN cc_start: 0.8924 (mm110) cc_final: 0.8490 (mm-40) REVERT: K 208 MET cc_start: 0.8561 (mmm) cc_final: 0.7875 (tpp) REVERT: L 27 GLU cc_start: 0.8683 (tp30) cc_final: 0.8300 (tp30) REVERT: L 72 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8596 (mm-30) REVERT: L 102 LYS cc_start: 0.8435 (mmtm) cc_final: 0.7675 (tptp) REVERT: L 112 MET cc_start: 0.8364 (tmm) cc_final: 0.8038 (tmm) REVERT: M 26 ARG cc_start: 0.9293 (ttp80) cc_final: 0.9090 (ttp80) REVERT: M 47 TYR cc_start: 0.9108 (t80) cc_final: 0.8818 (t80) REVERT: M 51 ARG cc_start: 0.8391 (OUTLIER) cc_final: 0.7684 (ptp-170) REVERT: M 75 LYS cc_start: 0.9638 (pttp) cc_final: 0.9373 (ptpp) REVERT: M 85 GLN cc_start: 0.9458 (mm-40) cc_final: 0.9222 (mp10) REVERT: M 87 TYR cc_start: 0.8723 (OUTLIER) cc_final: 0.7898 (t80) REVERT: M 88 PHE cc_start: 0.8477 (t80) cc_final: 0.8176 (m-80) REVERT: M 102 PHE cc_start: 0.8158 (t80) cc_final: 0.7462 (t80) REVERT: N 113 ASN cc_start: 0.8890 (m-40) cc_final: 0.8563 (m110) REVERT: O 88 PHE cc_start: 0.8780 (t80) cc_final: 0.8517 (t80) REVERT: O 105 ASP cc_start: 0.8345 (t0) cc_final: 0.7219 (t0) REVERT: O 106 ILE cc_start: 0.8587 (mm) cc_final: 0.8211 (mm) REVERT: O 107 ARG cc_start: 0.8736 (ttp-110) cc_final: 0.7685 (ttm-80) REVERT: O 115 ARG cc_start: 0.7582 (mmm-85) cc_final: 0.7372 (mmm-85) REVERT: Q 55 TRP cc_start: 0.8801 (m100) cc_final: 0.8249 (m100) REVERT: Q 60 TYR cc_start: 0.8251 (m-10) cc_final: 0.7908 (m-10) REVERT: Q 74 CYS cc_start: 0.8235 (m) cc_final: 0.7430 (m) REVERT: Q 92 LEU cc_start: 0.9384 (tt) cc_final: 0.9145 (mm) REVERT: Q 101 PHE cc_start: 0.9184 (m-80) cc_final: 0.8609 (m-80) REVERT: Q 103 MET cc_start: 0.8013 (tpp) cc_final: 0.7633 (tpp) REVERT: Q 125 ASP cc_start: 0.8841 (t0) cc_final: 0.8498 (t0) REVERT: Q 132 GLN cc_start: 0.9493 (mt0) cc_final: 0.9253 (mp10) REVERT: Q 150 ASN cc_start: 0.9164 (OUTLIER) cc_final: 0.8537 (p0) REVERT: Q 151 PHE cc_start: 0.8549 (m-80) cc_final: 0.7671 (m-80) REVERT: Q 162 GLN cc_start: 0.9473 (mm-40) cc_final: 0.9102 (tt0) REVERT: Q 166 TYR cc_start: 0.8880 (m-80) cc_final: 0.8342 (m-80) REVERT: Q 181 LEU cc_start: 0.9326 (mt) cc_final: 0.9015 (pp) REVERT: Q 184 HIS cc_start: 0.9726 (OUTLIER) cc_final: 0.9427 (t-90) REVERT: Q 197 TYR cc_start: 0.9298 (OUTLIER) cc_final: 0.8348 (m-80) REVERT: Q 217 LEU cc_start: 0.8893 (pt) cc_final: 0.8670 (pp) REVERT: Q 228 THR cc_start: 0.9840 (p) cc_final: 0.9592 (p) REVERT: Q 229 MET cc_start: 0.9472 (mmm) cc_final: 0.9035 (mmm) REVERT: R 55 TRP cc_start: 0.8325 (m100) cc_final: 0.8046 (m100) REVERT: R 61 ARG cc_start: 0.8018 (mmp80) cc_final: 0.7622 (mmp80) REVERT: R 90 GLU cc_start: 0.9164 (mm-30) cc_final: 0.8594 (pp20) REVERT: R 103 MET cc_start: 0.7703 (ptp) cc_final: 0.7178 (ptp) REVERT: R 115 MET cc_start: 0.8299 (mmm) cc_final: 0.7567 (mmm) REVERT: R 166 TYR cc_start: 0.9359 (m-80) cc_final: 0.8925 (m-80) REVERT: R 188 MET cc_start: 0.9100 (tpt) cc_final: 0.8647 (tpp) REVERT: R 213 PHE cc_start: 0.6783 (m-80) cc_final: 0.6452 (m-80) REVERT: S 57 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8480 (tp30) REVERT: S 93 ARG cc_start: 0.8989 (mtm110) cc_final: 0.8399 (ttp80) REVERT: S 105 LEU cc_start: 0.8784 (mt) cc_final: 0.8126 (mp) REVERT: S 109 GLU cc_start: 0.8799 (mt-10) cc_final: 0.7870 (pt0) REVERT: S 122 TRP cc_start: 0.8563 (m100) cc_final: 0.8206 (m100) REVERT: S 126 TYR cc_start: 0.8562 (m-10) cc_final: 0.8290 (m-80) REVERT: S 139 TYR cc_start: 0.9305 (t80) cc_final: 0.8940 (t80) REVERT: S 200 PHE cc_start: 0.8844 (m-80) cc_final: 0.8414 (m-80) REVERT: T 58 HIS cc_start: 0.8454 (t70) cc_final: 0.7943 (t-90) REVERT: T 73 ARG cc_start: 0.9076 (mmm160) cc_final: 0.8331 (tpt90) REVERT: T 92 HIS cc_start: 0.8297 (m-70) cc_final: 0.7344 (m90) REVERT: T 106 LEU cc_start: 0.8592 (tp) cc_final: 0.8309 (tt) REVERT: T 116 ASP cc_start: 0.9019 (p0) cc_final: 0.8623 (p0) REVERT: T 125 TYR cc_start: 0.8922 (t80) cc_final: 0.8462 (t80) REVERT: T 136 TYR cc_start: 0.8543 (m-80) cc_final: 0.8144 (m-80) REVERT: T 143 PHE cc_start: 0.9160 (p90) cc_final: 0.8797 (p90) REVERT: T 151 PHE cc_start: 0.8905 (t80) cc_final: 0.8291 (t80) REVERT: T 155 LYS cc_start: 0.8971 (mmtm) cc_final: 0.8509 (mmmt) REVERT: T 165 ASN cc_start: 0.8474 (t0) cc_final: 0.8235 (m-40) REVERT: T 202 ASP cc_start: 0.9531 (t0) cc_final: 0.9320 (p0) REVERT: T 218 TRP cc_start: 0.7768 (m100) cc_final: 0.6440 (m100) REVERT: U 65 MET cc_start: 0.8055 (pmm) cc_final: 0.7671 (pmm) REVERT: U 117 MET cc_start: 0.7596 (mmt) cc_final: 0.7329 (mpp) REVERT: U 183 TRP cc_start: 0.8358 (t60) cc_final: 0.7751 (t60) REVERT: a 8 GLU cc_start: 0.8606 (mp0) cc_final: 0.8083 (mp0) REVERT: a 17 LEU cc_start: 0.8841 (tp) cc_final: 0.8639 (tp) REVERT: a 69 GLU cc_start: 0.8809 (mt-10) cc_final: 0.8297 (mm-30) REVERT: a 122 PHE cc_start: 0.8927 (t80) cc_final: 0.8620 (t80) REVERT: a 298 ARG cc_start: 0.9304 (mmm160) cc_final: 0.9043 (mmm160) REVERT: a 299 LYS cc_start: 0.8332 (mtpt) cc_final: 0.7660 (mtmt) REVERT: a 355 MET cc_start: 0.3461 (mpp) cc_final: 0.3013 (mpp) REVERT: a 416 MET cc_start: 0.8691 (mmm) cc_final: 0.8244 (mmm) REVERT: a 417 THR cc_start: 0.9342 (m) cc_final: 0.9134 (p) REVERT: a 439 MET cc_start: 0.8436 (OUTLIER) cc_final: 0.7980 (ppp) REVERT: a 447 ARG cc_start: 0.6217 (ptt-90) cc_final: 0.5471 (mtp-110) REVERT: a 455 LEU cc_start: 0.8770 (mt) cc_final: 0.8441 (tt) REVERT: a 529 LYS cc_start: 0.8647 (pttt) cc_final: 0.8326 (mmmt) REVERT: a 538 MET cc_start: 0.7290 (ptt) cc_final: 0.6965 (ptt) REVERT: a 540 MET cc_start: 0.8696 (ptp) cc_final: 0.8353 (ptp) REVERT: a 551 PHE cc_start: 0.9151 (t80) cc_final: 0.8553 (t80) REVERT: a 579 PHE cc_start: 0.8598 (t80) cc_final: 0.8354 (t80) REVERT: a 594 LYS cc_start: 0.9081 (tptm) cc_final: 0.8567 (tptm) REVERT: a 645 MET cc_start: 0.9026 (tpt) cc_final: 0.8514 (mmm) REVERT: a 759 MET cc_start: 0.3433 (mmp) cc_final: 0.2746 (tpp) REVERT: a 795 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8087 (mm-30) REVERT: b 7 LEU cc_start: 0.8613 (mt) cc_final: 0.8286 (tt) REVERT: b 15 PHE cc_start: 0.8985 (t80) cc_final: 0.8439 (t80) REVERT: b 19 MET cc_start: 0.7999 (mtp) cc_final: 0.7140 (mtp) REVERT: b 48 MET cc_start: 0.8750 (tmm) cc_final: 0.8180 (tmm) REVERT: b 71 ILE cc_start: 0.8961 (OUTLIER) cc_final: 0.8700 (mp) REVERT: b 103 TYR cc_start: 0.8982 (m-10) cc_final: 0.8245 (m-80) REVERT: b 113 ASN cc_start: 0.8505 (t0) cc_final: 0.8159 (t0) REVERT: b 128 HIS cc_start: 0.7904 (m-70) cc_final: 0.7616 (m-70) REVERT: b 175 LYS cc_start: 0.9115 (mttt) cc_final: 0.8723 (mtmm) REVERT: b 180 GLU cc_start: 0.8648 (pt0) cc_final: 0.8233 (pm20) REVERT: c 266 GLN cc_start: 0.8308 (tp-100) cc_final: 0.7819 (tt0) REVERT: c 272 TYR cc_start: 0.8733 (t80) cc_final: 0.8511 (t80) REVERT: c 320 ILE cc_start: 0.9322 (mp) cc_final: 0.9109 (mp) REVERT: c 373 LYS cc_start: 0.8938 (mmtm) cc_final: 0.8663 (mmmt) REVERT: c 388 MET cc_start: 0.8106 (ttm) cc_final: 0.7060 (ttm) REVERT: c 394 GLN cc_start: 0.8316 (tt0) cc_final: 0.7562 (tt0) REVERT: c 396 GLN cc_start: 0.9192 (tt0) cc_final: 0.8330 (tm-30) REVERT: c 450 ASP cc_start: 0.8249 (t0) cc_final: 0.7904 (t0) REVERT: d 17 GLU cc_start: 0.8547 (tm-30) cc_final: 0.8318 (tm-30) REVERT: d 39 CYS cc_start: 0.7951 (m) cc_final: 0.4579 (m) REVERT: d 44 ASP cc_start: 0.8868 (m-30) cc_final: 0.8003 (m-30) REVERT: d 46 LYS cc_start: 0.9423 (tttt) cc_final: 0.9016 (tptt) REVERT: d 48 HIS cc_start: 0.8358 (m90) cc_final: 0.7758 (m-70) REVERT: d 72 ASP cc_start: 0.8923 (m-30) cc_final: 0.8485 (p0) REVERT: d 73 LYS cc_start: 0.9491 (mmmt) cc_final: 0.8771 (mmmm) REVERT: d 76 GLU cc_start: 0.8820 (mt-10) cc_final: 0.8450 (mt-10) REVERT: d 98 ASP cc_start: 0.8509 (m-30) cc_final: 0.8022 (m-30) REVERT: d 209 CYS cc_start: 0.8695 (m) cc_final: 0.8273 (m) REVERT: d 295 PHE cc_start: 0.9332 (m-10) cc_final: 0.9029 (m-10) REVERT: d 300 LYS cc_start: 0.9241 (tttt) cc_final: 0.8934 (ttmm) REVERT: e 19 LEU cc_start: 0.8873 (mm) cc_final: 0.8485 (mm) REVERT: e 59 GLN cc_start: 0.8911 (OUTLIER) cc_final: 0.8676 (mp10) REVERT: e 71 GLU cc_start: 0.7287 (mp0) cc_final: 0.7031 (mp0) REVERT: f 32 PHE cc_start: 0.8948 (m-10) cc_final: 0.8698 (m-80) REVERT: f 59 TYR cc_start: 0.7679 (m-10) cc_final: 0.7409 (m-10) REVERT: f 61 LEU cc_start: 0.9497 (mt) cc_final: 0.9147 (tp) REVERT: f 67 TYR cc_start: 0.7870 (t80) cc_final: 0.7337 (t80) REVERT: f 68 ASN cc_start: 0.8992 (p0) cc_final: 0.8703 (p0) REVERT: g 10 TYR cc_start: 0.9229 (p90) cc_final: 0.8995 (p90) REVERT: g 14 PHE cc_start: 0.8103 (m-80) cc_final: 0.7892 (m-80) REVERT: g 44 MET cc_start: 0.9130 (mmm) cc_final: 0.8253 (tpp) REVERT: g 47 MET cc_start: 0.8262 (OUTLIER) cc_final: 0.7680 (mmp) REVERT: g 68 TYR cc_start: 0.8682 (m-10) cc_final: 0.8307 (m-80) REVERT: g 90 PHE cc_start: 0.9123 (m-80) cc_final: 0.8627 (t80) REVERT: g 92 GLN cc_start: 0.8772 (mm-40) cc_final: 0.8478 (mm-40) REVERT: g 110 ILE cc_start: 0.8990 (mt) cc_final: 0.8555 (tt) REVERT: h 13 PHE cc_start: 0.9082 (t80) cc_final: 0.8745 (t80) REVERT: h 17 MET cc_start: 0.9269 (mmp) cc_final: 0.8864 (mmp) REVERT: h 44 MET cc_start: 0.8790 (tpt) cc_final: 0.8545 (tpt) REVERT: h 53 MET cc_start: 0.6780 (mmm) cc_final: 0.5684 (ttt) REVERT: h 61 MET cc_start: 0.8824 (mtp) cc_final: 0.8303 (mtp) REVERT: h 92 GLN cc_start: 0.8807 (mt0) cc_final: 0.8522 (mm-40) REVERT: h 139 GLU cc_start: 0.8994 (tp30) cc_final: 0.8448 (tp30) REVERT: h 140 VAL cc_start: 0.9493 (p) cc_final: 0.8346 (p) REVERT: h 141 LEU cc_start: 0.9647 (mp) cc_final: 0.9353 (mp) REVERT: h 144 TYR cc_start: 0.9249 (m-10) cc_final: 0.8651 (m-80) REVERT: i 36 LYS cc_start: 0.8710 (tptt) cc_final: 0.8273 (tttt) REVERT: i 48 ARG cc_start: 0.9341 (mmt90) cc_final: 0.8702 (mtt-85) REVERT: i 155 LYS cc_start: 0.8483 (mttt) cc_final: 0.7998 (mtpp) REVERT: j 54 LYS cc_start: 0.8714 (mttt) cc_final: 0.8333 (mtpp) REVERT: j 68 TYR cc_start: 0.8491 (m-80) cc_final: 0.7654 (m-80) REVERT: j 82 ASP cc_start: 0.8168 (t70) cc_final: 0.7640 (t0) REVERT: j 98 SER cc_start: 0.9272 (m) cc_final: 0.9003 (m) REVERT: j 139 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8799 (tp30) REVERT: k 17 MET cc_start: 0.8821 (mmp) cc_final: 0.8602 (ttt) REVERT: k 54 LYS cc_start: 0.8610 (mttt) cc_final: 0.8166 (mmtp) REVERT: k 97 LEU cc_start: 0.9169 (mt) cc_final: 0.8924 (mt) REVERT: k 126 ARG cc_start: 0.8421 (mtp85) cc_final: 0.8063 (mtp180) REVERT: k 144 TYR cc_start: 0.8548 (m-80) cc_final: 0.8007 (m-80) REVERT: l 53 MET cc_start: 0.8238 (mmm) cc_final: 0.7992 (mmp) REVERT: l 54 LYS cc_start: 0.8998 (mttt) cc_final: 0.8574 (mtpt) REVERT: l 90 PHE cc_start: 0.8490 (m-80) cc_final: 0.8163 (m-80) REVERT: l 91 LEU cc_start: 0.8691 (mt) cc_final: 0.8435 (mt) REVERT: l 104 LEU cc_start: 0.9157 (tp) cc_final: 0.8796 (tp) REVERT: m 54 LYS cc_start: 0.9176 (OUTLIER) cc_final: 0.8902 (pttt) REVERT: n 53 MET cc_start: 0.7691 (mtt) cc_final: 0.7457 (mpp) REVERT: n 54 LYS cc_start: 0.7493 (mmtt) cc_final: 0.7188 (mmtt) REVERT: n 90 PHE cc_start: 0.9073 (m-80) cc_final: 0.8810 (m-80) REVERT: n 108 PHE cc_start: 0.7909 (t80) cc_final: 0.7621 (m-80) REVERT: n 128 PHE cc_start: 0.8634 (t80) cc_final: 0.8276 (t80) REVERT: o 53 MET cc_start: 0.8767 (mmm) cc_final: 0.7979 (tmm) REVERT: o 54 LYS cc_start: 0.8384 (mttt) cc_final: 0.7780 (mmtt) REVERT: o 90 PHE cc_start: 0.8210 (m-80) cc_final: 0.7891 (m-80) REVERT: p 304 SER cc_start: 0.9375 (p) cc_final: 0.8974 (t) REVERT: p 308 ASN cc_start: 0.9211 (OUTLIER) cc_final: 0.8803 (t0) REVERT: p 327 ASN cc_start: 0.9139 (m-40) cc_final: 0.8882 (m110) REVERT: p 330 ASN cc_start: 0.8422 (m110) cc_final: 0.7810 (m110) outliers start: 310 outliers final: 228 residues processed: 2620 average time/residue: 0.6716 time to fit residues: 3001.0053 Evaluate side-chains 2612 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 2358 time to evaluate : 6.512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain A residue 347 MET Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 298 VAL Chi-restraints excluded: chain B residue 327 ILE Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain B residue 541 LEU Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 550 MET Chi-restraints excluded: chain D residue 39 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 171 GLN Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 266 ASP Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain D residue 404 SER Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 475 GLU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 92 SER Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 161 GLN Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 236 VAL Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 302 SER Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 266 ASP Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 401 LEU Chi-restraints excluded: chain F residue 423 TYR Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain F residue 495 ILE Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 370 VAL Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 48 LEU Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 210 LYS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 54 MET Chi-restraints excluded: chain I residue 91 ILE Chi-restraints excluded: chain I residue 187 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 56 TYR Chi-restraints excluded: chain J residue 63 GLN Chi-restraints excluded: chain J residue 194 ASN Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain K residue 94 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain M residue 29 LYS Chi-restraints excluded: chain M residue 51 ARG Chi-restraints excluded: chain M residue 66 HIS Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 110 ILE Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 110 ILE Chi-restraints excluded: chain O residue 100 LEU Chi-restraints excluded: chain Q residue 42 LEU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 97 SER Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 146 THR Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 197 TYR Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 168 ILE Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 183 LEU Chi-restraints excluded: chain S residue 203 TYR Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 99 LEU Chi-restraints excluded: chain T residue 130 PHE Chi-restraints excluded: chain T residue 208 GLU Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 164 ILE Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 479 TRP Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 586 TYR Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 591 ILE Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain a residue 776 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 96 PHE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 339 LEU Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain c residue 416 SER Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 132 LEU Chi-restraints excluded: chain d residue 152 ASN Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 237 ARG Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 344 ILE Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain e residue 59 GLN Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 82 ASP Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 6 ASN Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain j residue 151 ILE Chi-restraints excluded: chain k residue 9 GLU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 75 LEU Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain m residue 11 SER Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 28 MET Chi-restraints excluded: chain m residue 32 TYR Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 70 LEU Chi-restraints excluded: chain m residue 101 LEU Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 129 VAL 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 79 SER Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 71 VAL Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 291 SER Chi-restraints excluded: chain p residue 306 VAL Chi-restraints excluded: chain p residue 308 ASN Chi-restraints excluded: chain p residue 310 VAL Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 536 optimal weight: 0.8980 chunk 346 optimal weight: 10.0000 chunk 517 optimal weight: 4.9990 chunk 261 optimal weight: 7.9990 chunk 170 optimal weight: 4.9990 chunk 167 optimal weight: 0.9990 chunk 550 optimal weight: 0.0070 chunk 590 optimal weight: 40.0000 chunk 428 optimal weight: 3.9990 chunk 80 optimal weight: 0.5980 chunk 681 optimal weight: 4.9990 overall best weight: 1.3002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN E 161 GLN F 358 ASN ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 35 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 66 HIS ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 190 HIS ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 59 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 36 HIS ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7818 moved from start: 0.6154 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 72516 Z= 0.277 Angle : 0.781 14.529 98011 Z= 0.394 Chirality : 0.046 0.321 11109 Planarity : 0.005 0.089 12543 Dihedral : 5.237 107.273 9844 Min Nonbonded Distance : 2.012 Molprobity Statistics. All-atom Clashscore : 21.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.52 % Favored : 96.48 % Rotamer: Outliers : 4.11 % Allowed : 25.66 % Favored : 70.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.33 (0.09), residues: 8999 helix: 0.01 (0.07), residues: 5149 sheet: -0.78 (0.16), residues: 940 loop : -0.12 (0.12), residues: 2910 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.002 TRP a 324 HIS 0.021 0.001 HIS a 802 PHE 0.046 0.002 PHE g 108 TYR 0.050 0.002 TYR n 87 ARG 0.015 0.001 ARG B 571 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2724 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 316 poor density : 2408 time to evaluate : 6.532 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 THR cc_start: 0.9226 (m) cc_final: 0.8686 (p) REVERT: A 34 MET cc_start: 0.9485 (mmm) cc_final: 0.8397 (mmm) REVERT: A 39 MET cc_start: 0.8800 (tpt) cc_final: 0.8578 (tpt) REVERT: A 58 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7069 (tm-30) REVERT: A 117 TYR cc_start: 0.9372 (m-80) cc_final: 0.9103 (m-80) REVERT: A 172 SER cc_start: 0.9102 (m) cc_final: 0.8484 (p) REVERT: A 201 GLU cc_start: 0.7840 (mt-10) cc_final: 0.7530 (mp0) REVERT: A 262 SER cc_start: 0.9307 (m) cc_final: 0.9034 (p) REVERT: A 279 GLU cc_start: 0.7433 (mt-10) cc_final: 0.6625 (mt-10) REVERT: A 286 GLU cc_start: 0.8503 (tt0) cc_final: 0.8023 (tt0) REVERT: A 306 MET cc_start: 0.8685 (tpp) cc_final: 0.8337 (tpp) REVERT: A 387 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8837 (tp30) REVERT: A 403 SER cc_start: 0.8851 (p) cc_final: 0.8345 (t) REVERT: A 478 LYS cc_start: 0.9476 (mtmm) cc_final: 0.9168 (ptpp) REVERT: A 509 LEU cc_start: 0.9822 (tt) cc_final: 0.9581 (pp) REVERT: A 513 LYS cc_start: 0.9576 (pptt) cc_final: 0.9159 (pttm) REVERT: A 540 MET cc_start: 0.9026 (mmp) cc_final: 0.8394 (mmp) REVERT: A 544 MET cc_start: 0.9118 (mtt) cc_final: 0.8896 (tpp) REVERT: A 548 TYR cc_start: 0.9344 (t80) cc_final: 0.9064 (t80) REVERT: A 550 MET cc_start: 0.9519 (mtp) cc_final: 0.9149 (mtp) REVERT: A 552 ARG cc_start: 0.9421 (ptm-80) cc_final: 0.9072 (ttp-110) REVERT: A 553 ARG cc_start: 0.9319 (tmm-80) cc_final: 0.8997 (tmm-80) REVERT: A 574 MET cc_start: 0.8676 (tmm) cc_final: 0.8375 (tmm) REVERT: A 576 GLU cc_start: 0.9231 (pm20) cc_final: 0.8842 (pm20) REVERT: A 579 TYR cc_start: 0.9118 (t80) cc_final: 0.8876 (t80) REVERT: B 89 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7388 (mt-10) REVERT: B 95 MET cc_start: 0.9030 (mmm) cc_final: 0.8454 (mmm) REVERT: B 139 LYS cc_start: 0.8642 (OUTLIER) cc_final: 0.8343 (pttm) REVERT: B 254 CYS cc_start: 0.8318 (m) cc_final: 0.8084 (m) REVERT: B 318 MET cc_start: 0.9306 (OUTLIER) cc_final: 0.8785 (mtp) REVERT: B 387 GLU cc_start: 0.8010 (OUTLIER) cc_final: 0.7682 (tm-30) REVERT: B 391 ARG cc_start: 0.8458 (ttp-170) cc_final: 0.8119 (ttp-170) REVERT: B 393 LYS cc_start: 0.8600 (ttmt) cc_final: 0.8079 (ttmt) REVERT: B 438 LYS cc_start: 0.9240 (pttt) cc_final: 0.8977 (pttt) REVERT: B 441 GLN cc_start: 0.9162 (mt0) cc_final: 0.8681 (mm-40) REVERT: B 475 LEU cc_start: 0.8749 (mt) cc_final: 0.8508 (mt) REVERT: B 482 ILE cc_start: 0.9046 (mt) cc_final: 0.8764 (mt) REVERT: B 485 GLU cc_start: 0.9050 (mt-10) cc_final: 0.8746 (tp30) REVERT: B 513 LYS cc_start: 0.9450 (OUTLIER) cc_final: 0.9067 (ttpp) REVERT: B 528 TYR cc_start: 0.8936 (p90) cc_final: 0.8596 (p90) REVERT: B 540 MET cc_start: 0.8179 (mtp) cc_final: 0.7664 (mtm) REVERT: B 553 ARG cc_start: 0.8984 (ttp80) cc_final: 0.8281 (ptm-80) REVERT: B 591 LYS cc_start: 0.9327 (mmmm) cc_final: 0.8666 (tptp) REVERT: B 613 ARG cc_start: 0.9597 (ptp-110) cc_final: 0.9229 (ptp90) REVERT: C 133 TRP cc_start: 0.8901 (m100) cc_final: 0.8445 (m100) REVERT: C 224 ASN cc_start: 0.8748 (p0) cc_final: 0.8527 (p0) REVERT: C 229 THR cc_start: 0.9313 (m) cc_final: 0.9070 (p) REVERT: C 246 THR cc_start: 0.9488 (m) cc_final: 0.8851 (p) REVERT: C 270 ASP cc_start: 0.8536 (m-30) cc_final: 0.8256 (m-30) REVERT: C 303 GLU cc_start: 0.9256 (OUTLIER) cc_final: 0.8864 (tp30) REVERT: C 304 SER cc_start: 0.9048 (m) cc_final: 0.8788 (p) REVERT: C 340 MET cc_start: 0.8128 (mtm) cc_final: 0.7333 (mtt) REVERT: C 346 MET cc_start: 0.8735 (ttt) cc_final: 0.8519 (ttt) REVERT: C 354 TRP cc_start: 0.9309 (t60) cc_final: 0.8775 (t60) REVERT: C 360 GLU cc_start: 0.7415 (tt0) cc_final: 0.7037 (tt0) REVERT: C 406 ILE cc_start: 0.9380 (mt) cc_final: 0.9151 (mm) REVERT: C 442 ARG cc_start: 0.8990 (mmm-85) cc_final: 0.8737 (mmm-85) REVERT: C 485 GLU cc_start: 0.8998 (mt-10) cc_final: 0.8792 (mt-10) REVERT: C 531 PHE cc_start: 0.7465 (p90) cc_final: 0.7094 (p90) REVERT: C 540 MET cc_start: 0.8292 (mtp) cc_final: 0.7146 (mtm) REVERT: C 552 ARG cc_start: 0.8812 (mmm-85) cc_final: 0.8318 (mmm-85) REVERT: C 574 MET cc_start: 0.8977 (mmm) cc_final: 0.8516 (mpp) REVERT: C 601 TYR cc_start: 0.7394 (m-10) cc_final: 0.6635 (m-10) REVERT: C 612 PHE cc_start: 0.9451 (m-80) cc_final: 0.8854 (m-80) REVERT: C 613 ARG cc_start: 0.9676 (mtt180) cc_final: 0.9365 (mtp85) REVERT: D 39 TYR cc_start: 0.8110 (OUTLIER) cc_final: 0.7388 (p90) REVERT: D 70 GLU cc_start: 0.8612 (tt0) cc_final: 0.8300 (tt0) REVERT: D 100 GLU cc_start: 0.8100 (mp0) cc_final: 0.7536 (mp0) REVERT: D 125 GLU cc_start: 0.8970 (OUTLIER) cc_final: 0.8591 (tt0) REVERT: D 137 LYS cc_start: 0.8735 (tppt) cc_final: 0.8409 (tppt) REVERT: D 149 ASP cc_start: 0.8977 (t0) cc_final: 0.8473 (m-30) REVERT: D 153 ILE cc_start: 0.9439 (tt) cc_final: 0.9051 (pt) REVERT: D 256 ASN cc_start: 0.7263 (m110) cc_final: 0.6811 (p0) REVERT: D 277 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8822 (tp) REVERT: D 320 ARG cc_start: 0.8207 (mmm-85) cc_final: 0.7831 (mmm-85) REVERT: D 342 GLU cc_start: 0.7532 (pt0) cc_final: 0.7147 (pt0) REVERT: D 449 LEU cc_start: 0.9582 (tp) cc_final: 0.9329 (pp) REVERT: D 453 GLU cc_start: 0.8490 (tp30) cc_final: 0.8125 (tp30) REVERT: D 475 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.8088 (pt0) REVERT: E 132 PHE cc_start: 0.8242 (m-80) cc_final: 0.7458 (m-10) REVERT: E 135 SER cc_start: 0.8849 (p) cc_final: 0.8274 (t) REVERT: E 149 ASP cc_start: 0.8430 (OUTLIER) cc_final: 0.8162 (m-30) REVERT: E 238 MET cc_start: 0.8556 (tpp) cc_final: 0.8204 (tpp) REVERT: E 259 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8717 (mp) REVERT: E 262 ASN cc_start: 0.8200 (t0) cc_final: 0.7777 (t0) REVERT: E 270 GLU cc_start: 0.8241 (mt-10) cc_final: 0.7909 (tt0) REVERT: E 289 CYS cc_start: 0.8868 (m) cc_final: 0.7942 (t) REVERT: E 330 ASP cc_start: 0.8404 (t0) cc_final: 0.8062 (t0) REVERT: E 336 GLU cc_start: 0.8651 (mm-30) cc_final: 0.7943 (mm-30) REVERT: E 374 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.6899 (mm-30) REVERT: E 382 GLN cc_start: 0.9198 (mt0) cc_final: 0.8637 (tp40) REVERT: E 425 CYS cc_start: 0.9119 (m) cc_final: 0.8907 (m) REVERT: E 456 GLN cc_start: 0.8184 (mt0) cc_final: 0.7811 (mp10) REVERT: E 465 GLN cc_start: 0.7261 (tt0) cc_final: 0.6748 (tt0) REVERT: E 481 TRP cc_start: 0.8664 (m100) cc_final: 0.8184 (m100) REVERT: E 494 ARG cc_start: 0.8774 (mmt90) cc_final: 0.8179 (mmt90) REVERT: F 70 GLU cc_start: 0.8778 (tt0) cc_final: 0.8507 (tt0) REVERT: F 146 LEU cc_start: 0.9068 (tp) cc_final: 0.8842 (tp) REVERT: F 201 GLU cc_start: 0.7625 (mp0) cc_final: 0.7123 (mp0) REVERT: F 209 GLN cc_start: 0.7879 (mt0) cc_final: 0.7558 (mt0) REVERT: F 245 LYS cc_start: 0.8086 (tttt) cc_final: 0.7662 (ttpt) REVERT: F 254 MET cc_start: 0.8888 (tpp) cc_final: 0.8178 (tpp) REVERT: F 256 ASN cc_start: 0.8801 (t0) cc_final: 0.8362 (t0) REVERT: F 327 MET cc_start: 0.8660 (tmm) cc_final: 0.8399 (tmm) REVERT: F 341 VAL cc_start: 0.9235 (m) cc_final: 0.8920 (p) REVERT: F 383 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8516 (mt) REVERT: F 385 ASN cc_start: 0.9378 (m-40) cc_final: 0.8870 (m110) REVERT: F 386 ARG cc_start: 0.9193 (mmm-85) cc_final: 0.8981 (tpp80) REVERT: F 397 SER cc_start: 0.9091 (m) cc_final: 0.8740 (p) REVERT: F 402 MET cc_start: 0.9061 (ttp) cc_final: 0.8674 (ttt) REVERT: F 403 LYS cc_start: 0.9031 (mtpt) cc_final: 0.8657 (ptmt) REVERT: F 413 LYS cc_start: 0.8967 (mmtt) cc_final: 0.8699 (mmtt) REVERT: G 5 TRP cc_start: 0.9043 (m-10) cc_final: 0.8716 (m-90) REVERT: G 145 ASN cc_start: 0.9356 (m-40) cc_final: 0.9040 (p0) REVERT: G 333 GLU cc_start: 0.9272 (tp30) cc_final: 0.8985 (mm-30) REVERT: H 10 PHE cc_start: 0.7234 (m-80) cc_final: 0.6780 (m-80) REVERT: H 14 MET cc_start: 0.8411 (mtt) cc_final: 0.8136 (mmt) REVERT: H 24 LYS cc_start: 0.8907 (mttt) cc_final: 0.8611 (mmmt) REVERT: H 67 PHE cc_start: 0.8944 (t80) cc_final: 0.8165 (t80) REVERT: H 68 SER cc_start: 0.9521 (t) cc_final: 0.8879 (p) REVERT: H 71 GLU cc_start: 0.8205 (mt-10) cc_final: 0.7848 (mp0) REVERT: H 88 ASN cc_start: 0.8685 (p0) cc_final: 0.8454 (p0) REVERT: H 106 LEU cc_start: 0.8982 (mm) cc_final: 0.8717 (mm) REVERT: H 133 LYS cc_start: 0.9268 (tttt) cc_final: 0.9059 (tppt) REVERT: H 137 ASN cc_start: 0.8509 (m-40) cc_final: 0.8107 (t0) REVERT: H 190 GLU cc_start: 0.8741 (mm-30) cc_final: 0.8418 (mm-30) REVERT: H 206 GLN cc_start: 0.8233 (tp40) cc_final: 0.7995 (tp-100) REVERT: H 210 LYS cc_start: 0.9510 (OUTLIER) cc_final: 0.9235 (pttt) REVERT: H 213 LYS cc_start: 0.9485 (pttp) cc_final: 0.9184 (pttp) REVERT: I 38 PHE cc_start: 0.8577 (t80) cc_final: 0.8164 (t80) REVERT: I 44 ARG cc_start: 0.9438 (ttp80) cc_final: 0.9074 (ptm-80) REVERT: I 76 MET cc_start: 0.9054 (ptt) cc_final: 0.8708 (ptt) REVERT: I 117 ASP cc_start: 0.8625 (m-30) cc_final: 0.8359 (m-30) REVERT: I 168 ASP cc_start: 0.8100 (t0) cc_final: 0.7696 (t0) REVERT: I 207 MET cc_start: 0.9036 (mmm) cc_final: 0.8549 (mmm) REVERT: J 54 MET cc_start: 0.7015 (mmt) cc_final: 0.6479 (mmt) REVERT: J 68 LYS cc_start: 0.9291 (tttt) cc_final: 0.8971 (tptt) REVERT: J 69 LYS cc_start: 0.9090 (mttt) cc_final: 0.8729 (mmmt) REVERT: J 82 LYS cc_start: 0.9298 (mttt) cc_final: 0.9058 (tmtt) REVERT: J 194 ASN cc_start: 0.7666 (OUTLIER) cc_final: 0.7112 (t0) REVERT: J 197 GLU cc_start: 0.8646 (pp20) cc_final: 0.8213 (pp20) REVERT: J 201 ASP cc_start: 0.8836 (p0) cc_final: 0.8544 (p0) REVERT: J 203 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9232 (tt) REVERT: J 207 MET cc_start: 0.8759 (mmm) cc_final: 0.8354 (mmp) REVERT: J 224 PHE cc_start: 0.8089 (m-80) cc_final: 0.7739 (m-80) REVERT: K 38 PHE cc_start: 0.4813 (m-80) cc_final: 0.4187 (m-80) REVERT: K 68 LYS cc_start: 0.9483 (mttt) cc_final: 0.8962 (pttm) REVERT: K 72 MET cc_start: 0.9209 (mtt) cc_final: 0.8627 (mmt) REVERT: K 76 MET cc_start: 0.9160 (mmm) cc_final: 0.8846 (mmm) REVERT: K 117 ASP cc_start: 0.8970 (m-30) cc_final: 0.8728 (m-30) REVERT: K 129 GLU cc_start: 0.8437 (mm-30) cc_final: 0.8124 (mm-30) REVERT: K 132 MET cc_start: 0.8592 (mpp) cc_final: 0.8197 (mpp) REVERT: K 154 MET cc_start: 0.8775 (mmm) cc_final: 0.8480 (mtt) REVERT: K 182 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7540 (mm-30) REVERT: K 194 ASN cc_start: 0.8890 (t0) cc_final: 0.8022 (t0) REVERT: K 205 GLN cc_start: 0.9047 (mm110) cc_final: 0.8625 (mm-40) REVERT: K 208 MET cc_start: 0.8638 (mmm) cc_final: 0.7814 (tpp) REVERT: L 27 GLU cc_start: 0.8803 (tp30) cc_final: 0.8514 (tp30) REVERT: L 72 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8162 (mm-30) REVERT: L 102 LYS cc_start: 0.8534 (mmtm) cc_final: 0.8308 (ptmt) REVERT: L 112 MET cc_start: 0.8333 (tmm) cc_final: 0.8033 (tmm) REVERT: M 26 ARG cc_start: 0.9334 (ttp80) cc_final: 0.9123 (ttp80) REVERT: M 51 ARG cc_start: 0.8382 (ptp-170) cc_final: 0.7141 (ptp-170) REVERT: M 75 LYS cc_start: 0.9629 (pttp) cc_final: 0.9422 (pttm) REVERT: M 87 TYR cc_start: 0.8748 (OUTLIER) cc_final: 0.7946 (t80) REVERT: M 88 PHE cc_start: 0.8513 (t80) cc_final: 0.8254 (m-80) REVERT: M 102 PHE cc_start: 0.8203 (t80) cc_final: 0.7524 (t80) REVERT: M 105 ASP cc_start: 0.8847 (t0) cc_final: 0.8544 (t0) REVERT: M 113 ASN cc_start: 0.8762 (t0) cc_final: 0.8562 (t0) REVERT: N 93 ASP cc_start: 0.8968 (m-30) cc_final: 0.8532 (p0) REVERT: N 102 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.8388 (t80) REVERT: N 113 ASN cc_start: 0.8904 (m-40) cc_final: 0.8568 (m110) REVERT: O 86 ASN cc_start: 0.9244 (m110) cc_final: 0.8830 (p0) REVERT: O 105 ASP cc_start: 0.8372 (t0) cc_final: 0.7209 (t0) REVERT: O 106 ILE cc_start: 0.8665 (mm) cc_final: 0.8292 (mm) REVERT: O 107 ARG cc_start: 0.8756 (ttp-110) cc_final: 0.7629 (ttm-80) REVERT: Q 55 TRP cc_start: 0.8833 (m100) cc_final: 0.8285 (m100) REVERT: Q 60 TYR cc_start: 0.8267 (m-10) cc_final: 0.7923 (m-10) REVERT: Q 74 CYS cc_start: 0.7920 (m) cc_final: 0.7101 (m) REVERT: Q 101 PHE cc_start: 0.9223 (m-80) cc_final: 0.7060 (m-10) REVERT: Q 103 MET cc_start: 0.8194 (tpp) cc_final: 0.7884 (tpp) REVERT: Q 125 ASP cc_start: 0.8904 (t0) cc_final: 0.8573 (t0) REVERT: Q 132 GLN cc_start: 0.9499 (mt0) cc_final: 0.9280 (mp10) REVERT: Q 150 ASN cc_start: 0.9165 (OUTLIER) cc_final: 0.8657 (p0) REVERT: Q 151 PHE cc_start: 0.8602 (m-80) cc_final: 0.7971 (m-80) REVERT: Q 161 MET cc_start: 0.9484 (tpp) cc_final: 0.8757 (mmt) REVERT: Q 166 TYR cc_start: 0.8925 (m-80) cc_final: 0.8241 (m-80) REVERT: Q 181 LEU cc_start: 0.9343 (mt) cc_final: 0.9041 (pp) REVERT: Q 184 HIS cc_start: 0.9724 (OUTLIER) cc_final: 0.8938 (t70) REVERT: Q 188 MET cc_start: 0.8895 (mmp) cc_final: 0.8570 (mmp) REVERT: Q 200 PHE cc_start: 0.8467 (t80) cc_final: 0.7949 (t80) REVERT: Q 228 THR cc_start: 0.9848 (p) cc_final: 0.9511 (p) REVERT: Q 229 MET cc_start: 0.9503 (mmm) cc_final: 0.9245 (mmm) REVERT: R 55 TRP cc_start: 0.8385 (m100) cc_final: 0.8114 (m100) REVERT: R 61 ARG cc_start: 0.8033 (mmp80) cc_final: 0.7635 (mmp80) REVERT: R 90 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8641 (pp20) REVERT: R 103 MET cc_start: 0.7747 (ptp) cc_final: 0.7207 (ptp) REVERT: R 115 MET cc_start: 0.8263 (mmm) cc_final: 0.7726 (mmm) REVERT: R 155 MET cc_start: 0.9218 (mtm) cc_final: 0.8701 (mmm) REVERT: R 166 TYR cc_start: 0.9377 (m-80) cc_final: 0.8946 (m-80) REVERT: R 213 PHE cc_start: 0.6556 (m-80) cc_final: 0.5643 (m-80) REVERT: S 33 MET cc_start: 0.8602 (ttt) cc_final: 0.8233 (tmm) REVERT: S 47 GLU cc_start: 0.8958 (pt0) cc_final: 0.8565 (pp20) REVERT: S 49 TYR cc_start: 0.9268 (m-80) cc_final: 0.8398 (m-80) REVERT: S 57 GLU cc_start: 0.8853 (mm-30) cc_final: 0.8511 (tp30) REVERT: S 87 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8951 (pt) REVERT: S 93 ARG cc_start: 0.9005 (mtm110) cc_final: 0.8028 (ttp80) REVERT: S 109 GLU cc_start: 0.8842 (mt-10) cc_final: 0.8023 (pt0) REVERT: S 115 MET cc_start: 0.9212 (mmm) cc_final: 0.8908 (mmm) REVERT: S 122 TRP cc_start: 0.8619 (m100) cc_final: 0.8161 (m100) REVERT: S 123 LYS cc_start: 0.9415 (mmmt) cc_final: 0.9064 (mmmt) REVERT: S 126 TYR cc_start: 0.8569 (m-10) cc_final: 0.8218 (m-10) REVERT: S 129 LYS cc_start: 0.9470 (mttt) cc_final: 0.9215 (ptpt) REVERT: S 139 TYR cc_start: 0.9299 (t80) cc_final: 0.9001 (t80) REVERT: S 153 ARG cc_start: 0.9248 (mmm160) cc_final: 0.8937 (tpm170) REVERT: S 200 PHE cc_start: 0.8919 (m-80) cc_final: 0.8517 (m-80) REVERT: T 58 HIS cc_start: 0.8423 (t70) cc_final: 0.7870 (t-90) REVERT: T 73 ARG cc_start: 0.9037 (mmm160) cc_final: 0.8343 (tpt90) REVERT: T 92 HIS cc_start: 0.8124 (m-70) cc_final: 0.7586 (m90) REVERT: T 100 TYR cc_start: 0.8723 (m-80) cc_final: 0.8466 (m-10) REVERT: T 106 LEU cc_start: 0.8688 (tp) cc_final: 0.8404 (tt) REVERT: T 116 ASP cc_start: 0.9053 (p0) cc_final: 0.8672 (p0) REVERT: T 125 TYR cc_start: 0.8882 (t80) cc_final: 0.8394 (t80) REVERT: T 135 HIS cc_start: 0.9210 (p90) cc_final: 0.8789 (p90) REVERT: T 136 TYR cc_start: 0.8564 (m-80) cc_final: 0.8275 (m-80) REVERT: T 143 PHE cc_start: 0.9245 (p90) cc_final: 0.8833 (p90) REVERT: T 151 PHE cc_start: 0.8905 (t80) cc_final: 0.8294 (t80) REVERT: T 155 LYS cc_start: 0.8964 (mmtm) cc_final: 0.8470 (mmmt) REVERT: T 165 ASN cc_start: 0.8540 (t0) cc_final: 0.8268 (m-40) REVERT: T 218 TRP cc_start: 0.7896 (m100) cc_final: 0.6299 (m100) REVERT: U 117 MET cc_start: 0.7322 (mmt) cc_final: 0.6999 (mpp) REVERT: U 183 TRP cc_start: 0.8353 (t60) cc_final: 0.7734 (t60) REVERT: U 221 GLU cc_start: 0.9177 (mm-30) cc_final: 0.8778 (mm-30) REVERT: a 8 GLU cc_start: 0.8558 (mp0) cc_final: 0.8071 (mp0) REVERT: a 10 MET cc_start: 0.7632 (mmp) cc_final: 0.5975 (mmp) REVERT: a 69 GLU cc_start: 0.8867 (mt-10) cc_final: 0.8339 (mm-30) REVERT: a 122 PHE cc_start: 0.8942 (t80) cc_final: 0.8626 (t80) REVERT: a 232 ARG cc_start: 0.9037 (mmm160) cc_final: 0.8604 (mpt-90) REVERT: a 298 ARG cc_start: 0.9324 (mmm160) cc_final: 0.9072 (mmm160) REVERT: a 355 MET cc_start: 0.3319 (mpp) cc_final: 0.2988 (mpp) REVERT: a 416 MET cc_start: 0.8675 (mmm) cc_final: 0.8248 (mmm) REVERT: a 417 THR cc_start: 0.9364 (m) cc_final: 0.9144 (p) REVERT: a 422 TRP cc_start: 0.9151 (t60) cc_final: 0.8556 (t60) REVERT: a 439 MET cc_start: 0.8427 (OUTLIER) cc_final: 0.7969 (ppp) REVERT: a 447 ARG cc_start: 0.6328 (ptt-90) cc_final: 0.5499 (mtp-110) REVERT: a 455 LEU cc_start: 0.8765 (mt) cc_final: 0.8387 (tt) REVERT: a 538 MET cc_start: 0.7479 (ptt) cc_final: 0.7137 (ptt) REVERT: a 540 MET cc_start: 0.8743 (ptp) cc_final: 0.8390 (ptp) REVERT: a 551 PHE cc_start: 0.9229 (t80) cc_final: 0.8659 (t80) REVERT: a 579 PHE cc_start: 0.8616 (t80) cc_final: 0.8380 (t80) REVERT: a 594 LYS cc_start: 0.9121 (tptm) cc_final: 0.8591 (tptm) REVERT: a 645 MET cc_start: 0.9004 (tpt) cc_final: 0.8455 (mmm) REVERT: a 759 MET cc_start: 0.3559 (mmp) cc_final: 0.2865 (tpp) REVERT: a 795 GLU cc_start: 0.8486 (mm-30) cc_final: 0.8158 (mm-30) REVERT: b 7 LEU cc_start: 0.8664 (mt) cc_final: 0.8309 (tt) REVERT: b 15 PHE cc_start: 0.9000 (t80) cc_final: 0.8449 (t80) REVERT: b 19 MET cc_start: 0.8071 (mtp) cc_final: 0.7228 (mtp) REVERT: b 48 MET cc_start: 0.8798 (tmm) cc_final: 0.8218 (tmm) REVERT: b 67 TRP cc_start: 0.8906 (m-10) cc_final: 0.8666 (m-10) REVERT: b 71 ILE cc_start: 0.8973 (OUTLIER) cc_final: 0.8745 (mp) REVERT: b 103 TYR cc_start: 0.8992 (m-10) cc_final: 0.8269 (m-80) REVERT: b 113 ASN cc_start: 0.8446 (t0) cc_final: 0.8242 (t0) REVERT: b 114 MET cc_start: 0.6352 (mtp) cc_final: 0.5941 (ttm) REVERT: b 116 GLU cc_start: 0.7255 (pm20) cc_final: 0.7033 (pm20) REVERT: b 128 HIS cc_start: 0.7901 (m-70) cc_final: 0.7627 (m-70) REVERT: c 266 GLN cc_start: 0.8339 (tp-100) cc_final: 0.7830 (tt0) REVERT: c 270 VAL cc_start: 0.9511 (m) cc_final: 0.8956 (t) REVERT: c 272 TYR cc_start: 0.8804 (t80) cc_final: 0.8594 (t80) REVERT: c 276 TRP cc_start: 0.8291 (m100) cc_final: 0.7751 (m100) REVERT: c 373 LYS cc_start: 0.8965 (mmtm) cc_final: 0.8393 (mmtt) REVERT: c 394 GLN cc_start: 0.8344 (tt0) cc_final: 0.7566 (tt0) REVERT: c 396 GLN cc_start: 0.9204 (tt0) cc_final: 0.8529 (tt0) REVERT: c 439 MET cc_start: 0.9453 (tpp) cc_final: 0.8923 (mmm) REVERT: c 450 ASP cc_start: 0.8094 (t0) cc_final: 0.7804 (t0) REVERT: d 39 CYS cc_start: 0.7874 (m) cc_final: 0.4390 (m) REVERT: d 44 ASP cc_start: 0.8894 (m-30) cc_final: 0.8015 (m-30) REVERT: d 46 LYS cc_start: 0.9433 (tttt) cc_final: 0.8944 (tptt) REVERT: d 48 HIS cc_start: 0.8389 (m90) cc_final: 0.7778 (m-70) REVERT: d 73 LYS cc_start: 0.9487 (mmmt) cc_final: 0.9271 (mmmm) REVERT: d 98 ASP cc_start: 0.8562 (m-30) cc_final: 0.8051 (m-30) REVERT: d 209 CYS cc_start: 0.8813 (m) cc_final: 0.8465 (m) REVERT: d 262 GLU cc_start: 0.9050 (mp0) cc_final: 0.8761 (mp0) REVERT: d 295 PHE cc_start: 0.9385 (m-10) cc_final: 0.9131 (m-10) REVERT: d 300 LYS cc_start: 0.9243 (tttt) cc_final: 0.8956 (ttmm) REVERT: e 19 LEU cc_start: 0.8857 (mm) cc_final: 0.8487 (mm) REVERT: f 59 TYR cc_start: 0.7594 (m-10) cc_final: 0.7356 (m-10) REVERT: f 61 LEU cc_start: 0.9471 (mt) cc_final: 0.9143 (tp) REVERT: f 67 TYR cc_start: 0.7887 (t80) cc_final: 0.7256 (t80) REVERT: f 68 ASN cc_start: 0.8975 (p0) cc_final: 0.8528 (p0) REVERT: g 9 GLU cc_start: 0.9167 (pm20) cc_final: 0.8571 (pt0) REVERT: g 10 TYR cc_start: 0.9227 (p90) cc_final: 0.8877 (p90) REVERT: g 14 PHE cc_start: 0.8330 (m-80) cc_final: 0.7988 (m-80) REVERT: g 44 MET cc_start: 0.9277 (mmm) cc_final: 0.8979 (tpp) REVERT: g 47 MET cc_start: 0.8284 (OUTLIER) cc_final: 0.7767 (mmp) REVERT: g 68 TYR cc_start: 0.8520 (m-10) cc_final: 0.7836 (m-80) REVERT: g 90 PHE cc_start: 0.9171 (m-80) cc_final: 0.8633 (t80) REVERT: g 92 GLN cc_start: 0.8781 (mm-40) cc_final: 0.8515 (mm-40) REVERT: g 110 ILE cc_start: 0.8986 (mt) cc_final: 0.8575 (tt) REVERT: h 13 PHE cc_start: 0.9159 (t80) cc_final: 0.8780 (t80) REVERT: h 17 MET cc_start: 0.9277 (mmp) cc_final: 0.8932 (mmp) REVERT: h 44 MET cc_start: 0.8628 (tpt) cc_final: 0.8350 (tpt) REVERT: h 53 MET cc_start: 0.6884 (mmm) cc_final: 0.5850 (ttt) REVERT: h 61 MET cc_start: 0.8894 (mtp) cc_final: 0.8367 (mtp) REVERT: h 88 ARG cc_start: 0.6871 (mmm-85) cc_final: 0.6633 (mmm-85) REVERT: h 108 PHE cc_start: 0.8614 (OUTLIER) cc_final: 0.8366 (m-80) REVERT: h 124 GLN cc_start: 0.8646 (tp-100) cc_final: 0.8409 (tm-30) REVERT: h 139 GLU cc_start: 0.9017 (tp30) cc_final: 0.8515 (tp30) REVERT: i 36 LYS cc_start: 0.8732 (tptt) cc_final: 0.8289 (tttt) REVERT: i 53 MET cc_start: 0.9130 (mmp) cc_final: 0.7879 (tpt) REVERT: i 102 SER cc_start: 0.8279 (m) cc_final: 0.7856 (p) REVERT: i 155 LYS cc_start: 0.8452 (mttt) cc_final: 0.8040 (mtpp) REVERT: j 9 GLU cc_start: 0.7829 (mp0) cc_final: 0.7624 (mp0) REVERT: j 54 LYS cc_start: 0.8746 (mttt) cc_final: 0.8372 (mtpp) REVERT: j 82 ASP cc_start: 0.8180 (t70) cc_final: 0.7686 (t0) REVERT: j 98 SER cc_start: 0.9326 (m) cc_final: 0.9023 (m) REVERT: j 139 GLU cc_start: 0.9176 (tm-30) cc_final: 0.8933 (tp30) REVERT: k 17 MET cc_start: 0.8745 (mmp) cc_final: 0.8529 (ttt) REVERT: k 54 LYS cc_start: 0.8599 (mttt) cc_final: 0.8189 (mmtp) REVERT: k 97 LEU cc_start: 0.9129 (mt) cc_final: 0.8907 (mt) REVERT: k 126 ARG cc_start: 0.8479 (mtp85) cc_final: 0.8107 (mtp180) REVERT: k 144 TYR cc_start: 0.8589 (m-80) cc_final: 0.8060 (m-80) REVERT: l 48 ARG cc_start: 0.7991 (mpt180) cc_final: 0.7736 (mpp80) REVERT: l 53 MET cc_start: 0.8183 (mmm) cc_final: 0.7914 (mmp) REVERT: l 54 LYS cc_start: 0.9107 (mttt) cc_final: 0.8752 (ttpt) REVERT: l 90 PHE cc_start: 0.8572 (m-80) cc_final: 0.8267 (m-80) REVERT: l 91 LEU cc_start: 0.8661 (mt) cc_final: 0.8387 (mt) REVERT: l 104 LEU cc_start: 0.9169 (tp) cc_final: 0.8882 (tp) REVERT: m 54 LYS cc_start: 0.9147 (OUTLIER) cc_final: 0.8930 (pttt) REVERT: n 54 LYS cc_start: 0.7937 (mmtt) cc_final: 0.7693 (mmtt) REVERT: n 90 PHE cc_start: 0.9111 (m-80) cc_final: 0.8880 (m-80) REVERT: n 92 GLN cc_start: 0.8971 (mt0) cc_final: 0.8655 (mp10) REVERT: n 108 PHE cc_start: 0.7948 (t80) cc_final: 0.7596 (m-80) REVERT: n 128 PHE cc_start: 0.8674 (t80) cc_final: 0.8356 (t80) REVERT: o 48 ARG cc_start: 0.8038 (mmm-85) cc_final: 0.7748 (mmm-85) REVERT: o 53 MET cc_start: 0.8765 (mmm) cc_final: 0.7964 (tmm) REVERT: o 54 LYS cc_start: 0.8501 (mttt) cc_final: 0.7711 (mmtt) REVERT: o 131 MET cc_start: 0.9261 (tmm) cc_final: 0.8970 (tmm) REVERT: p 304 SER cc_start: 0.9376 (p) cc_final: 0.8985 (t) REVERT: p 308 ASN cc_start: 0.9187 (OUTLIER) cc_final: 0.8804 (t0) REVERT: p 327 ASN cc_start: 0.9125 (m-40) cc_final: 0.8888 (m110) REVERT: p 330 ASN cc_start: 0.8467 (m110) cc_final: 0.7856 (m110) outliers start: 316 outliers final: 239 residues processed: 2536 average time/residue: 0.6658 time to fit residues: 2865.2433 Evaluate side-chains 2612 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 2346 time to evaluate : 6.604 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 SER Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 71 SER Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 309 THR Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain A residue 332 THR Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain B residue 39 MET Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 298 VAL Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 318 MET Chi-restraints excluded: chain B residue 327 ILE Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 346 MET Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 387 GLU Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain B residue 541 LEU Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 515 ILE Chi-restraints excluded: chain C residue 550 MET Chi-restraints excluded: chain D residue 39 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 169 MET Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 358 ASN Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 475 GLU Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 180 MET Chi-restraints excluded: chain E residue 236 VAL Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 302 SER Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 401 LEU Chi-restraints excluded: chain F residue 423 TYR Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain F residue 495 ILE Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 180 GLU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 370 VAL Chi-restraints excluded: chain H residue 32 LEU Chi-restraints excluded: chain H residue 81 THR Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 210 LYS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 56 TYR Chi-restraints excluded: chain I residue 91 ILE Chi-restraints excluded: chain I residue 172 TYR Chi-restraints excluded: chain I residue 187 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 63 GLN Chi-restraints excluded: chain J residue 194 ASN Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain K residue 94 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 176 ASP Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 8 ILE Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain L residue 88 VAL Chi-restraints excluded: chain M residue 29 LYS Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 102 PHE Chi-restraints excluded: chain N residue 110 ILE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 146 THR Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain Q residue 255 LEU Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 168 ILE Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 14 THR Chi-restraints excluded: chain S residue 87 ILE Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain T residue 62 LEU Chi-restraints excluded: chain T residue 90 LEU Chi-restraints excluded: chain T residue 99 LEU Chi-restraints excluded: chain T residue 130 PHE Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 164 ILE Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 479 TRP Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 586 TYR Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain a residue 742 LEU Chi-restraints excluded: chain a residue 776 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 61 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain b residue 184 SER Chi-restraints excluded: chain c residue 352 VAL Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain c residue 416 SER Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 53 ASP Chi-restraints excluded: chain d residue 101 THR Chi-restraints excluded: chain d residue 103 SER Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 344 ILE Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain f residue 21 TRP Chi-restraints excluded: chain f residue 32 PHE Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 81 THR Chi-restraints excluded: chain g residue 82 ASP Chi-restraints excluded: chain g residue 146 LEU Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain h residue 108 PHE Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 39 THR Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain j residue 151 ILE Chi-restraints excluded: chain k residue 9 GLU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 75 LEU Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 110 ILE Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain m residue 11 SER Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 32 TYR Chi-restraints excluded: chain m residue 54 LYS Chi-restraints excluded: chain m residue 70 LEU Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 134 ILE 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 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 131 MET Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 71 VAL Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 291 SER Chi-restraints excluded: chain p residue 306 VAL Chi-restraints excluded: chain p residue 308 ASN Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 788 optimal weight: 7.9990 chunk 830 optimal weight: 0.9990 chunk 757 optimal weight: 5.9990 chunk 807 optimal weight: 1.9990 chunk 829 optimal weight: 0.6980 chunk 485 optimal weight: 5.9990 chunk 351 optimal weight: 30.0000 chunk 634 optimal weight: 10.0000 chunk 247 optimal weight: 0.8980 chunk 729 optimal weight: 2.9990 chunk 763 optimal weight: 2.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN ** E 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 131 ASN S 134 ASN ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 309 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 0.6307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 72516 Z= 0.302 Angle : 0.808 17.594 98011 Z= 0.408 Chirality : 0.047 0.372 11109 Planarity : 0.005 0.082 12543 Dihedral : 5.269 106.817 9844 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 23.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 3.86 % Allowed : 26.24 % Favored : 69.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % 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: -0.42 (0.09), residues: 8999 helix: -0.05 (0.07), residues: 5153 sheet: -0.86 (0.16), residues: 942 loop : -0.14 (0.12), residues: 2904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.045 0.002 TRP G 282 HIS 0.021 0.001 HIS a 802 PHE 0.053 0.002 PHE g 108 TYR 0.067 0.002 TYR j 68 ARG 0.015 0.001 ARG g 126 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2684 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2387 time to evaluate : 6.586 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: A 30 THR cc_start: 0.9254 (m) cc_final: 0.8729 (p) REVERT: A 34 MET cc_start: 0.9450 (mmm) cc_final: 0.8354 (mmm) REVERT: A 58 GLU cc_start: 0.7703 (tm-30) cc_final: 0.7090 (tm-30) REVERT: A 117 TYR cc_start: 0.9391 (m-80) cc_final: 0.9110 (m-80) REVERT: A 172 SER cc_start: 0.9109 (m) cc_final: 0.8469 (p) REVERT: A 262 SER cc_start: 0.9296 (m) cc_final: 0.9028 (p) REVERT: A 286 GLU cc_start: 0.8515 (tt0) cc_final: 0.8014 (tt0) REVERT: A 306 MET cc_start: 0.8643 (tpp) cc_final: 0.8261 (tpp) REVERT: A 387 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8841 (tp30) REVERT: A 403 SER cc_start: 0.8920 (p) cc_final: 0.8376 (t) REVERT: A 478 LYS cc_start: 0.9417 (mtmm) cc_final: 0.9055 (ptpp) REVERT: A 491 GLU cc_start: 0.9559 (pt0) cc_final: 0.9307 (pm20) REVERT: A 513 LYS cc_start: 0.9520 (pptt) cc_final: 0.9143 (pptt) REVERT: A 540 MET cc_start: 0.8982 (mmp) cc_final: 0.8354 (mmp) REVERT: A 548 TYR cc_start: 0.9362 (t80) cc_final: 0.9059 (t80) REVERT: A 550 MET cc_start: 0.9522 (mtp) cc_final: 0.9198 (mtp) REVERT: A 552 ARG cc_start: 0.9357 (ptm-80) cc_final: 0.9017 (ttp-110) REVERT: A 553 ARG cc_start: 0.9357 (tmm-80) cc_final: 0.9059 (tmm-80) REVERT: A 574 MET cc_start: 0.8717 (tmm) cc_final: 0.8266 (tmm) REVERT: A 576 GLU cc_start: 0.9282 (pm20) cc_final: 0.8908 (pm20) REVERT: A 579 TYR cc_start: 0.9154 (t80) cc_final: 0.8929 (t80) REVERT: A 586 PHE cc_start: 0.9307 (m-10) cc_final: 0.8951 (m-10) REVERT: B 89 GLU cc_start: 0.7669 (mt-10) cc_final: 0.7437 (mt-10) REVERT: B 95 MET cc_start: 0.8980 (mmm) cc_final: 0.8358 (mmm) REVERT: B 139 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8361 (pttm) REVERT: B 173 ARG cc_start: 0.8722 (OUTLIER) cc_final: 0.8240 (pmt170) REVERT: B 254 CYS cc_start: 0.8312 (m) cc_final: 0.8059 (m) REVERT: B 318 MET cc_start: 0.9310 (OUTLIER) cc_final: 0.8789 (mtp) REVERT: B 387 GLU cc_start: 0.7942 (tm-30) cc_final: 0.7667 (tm-30) REVERT: B 391 ARG cc_start: 0.8487 (ttp-170) cc_final: 0.8190 (ttp-170) REVERT: B 393 LYS cc_start: 0.8610 (ttmt) cc_final: 0.8229 (ttmt) REVERT: B 438 LYS cc_start: 0.9255 (pttt) cc_final: 0.8983 (pttt) REVERT: B 441 GLN cc_start: 0.9169 (mt0) cc_final: 0.8691 (mm-40) REVERT: B 475 LEU cc_start: 0.8782 (mt) cc_final: 0.8508 (mt) REVERT: B 485 GLU cc_start: 0.9077 (mt-10) cc_final: 0.8541 (mt-10) REVERT: B 487 GLU cc_start: 0.8327 (tt0) cc_final: 0.8078 (pp20) REVERT: B 489 LEU cc_start: 0.9198 (mt) cc_final: 0.8565 (mt) REVERT: B 513 LYS cc_start: 0.9404 (OUTLIER) cc_final: 0.9013 (ttpp) REVERT: B 517 ASP cc_start: 0.8532 (m-30) cc_final: 0.7766 (t0) REVERT: B 522 GLN cc_start: 0.8877 (tt0) cc_final: 0.8484 (tt0) REVERT: B 535 TYR cc_start: 0.7608 (t80) cc_final: 0.7206 (t80) REVERT: B 540 MET cc_start: 0.8350 (mtp) cc_final: 0.7912 (mtm) REVERT: B 547 PHE cc_start: 0.8308 (t80) cc_final: 0.7869 (m-80) REVERT: B 550 MET cc_start: 0.8792 (mtp) cc_final: 0.7927 (ptm) REVERT: B 553 ARG cc_start: 0.8992 (ttp80) cc_final: 0.8593 (ttp80) REVERT: B 591 LYS cc_start: 0.9326 (mmmm) cc_final: 0.8653 (tptp) REVERT: B 613 ARG cc_start: 0.9600 (ptp-110) cc_final: 0.9242 (ptp90) REVERT: C 133 TRP cc_start: 0.8932 (m100) cc_final: 0.8460 (m100) REVERT: C 224 ASN cc_start: 0.8758 (p0) cc_final: 0.8552 (p0) REVERT: C 229 THR cc_start: 0.9327 (m) cc_final: 0.9084 (p) REVERT: C 246 THR cc_start: 0.9476 (m) cc_final: 0.8881 (p) REVERT: C 270 ASP cc_start: 0.8544 (m-30) cc_final: 0.8291 (m-30) REVERT: C 303 GLU cc_start: 0.9242 (OUTLIER) cc_final: 0.8845 (tp30) REVERT: C 304 SER cc_start: 0.9042 (m) cc_final: 0.8775 (p) REVERT: C 340 MET cc_start: 0.8136 (mtm) cc_final: 0.7338 (mtt) REVERT: C 346 MET cc_start: 0.8768 (ttt) cc_final: 0.8565 (ttt) REVERT: C 354 TRP cc_start: 0.9310 (t60) cc_final: 0.8751 (t60) REVERT: C 360 GLU cc_start: 0.7308 (tt0) cc_final: 0.6950 (tt0) REVERT: C 406 ILE cc_start: 0.9380 (mt) cc_final: 0.9143 (mm) REVERT: C 442 ARG cc_start: 0.8976 (mmm-85) cc_final: 0.8710 (mmm-85) REVERT: C 485 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8835 (mt-10) REVERT: C 521 GLN cc_start: 0.8164 (tt0) cc_final: 0.7153 (tp40) REVERT: C 531 PHE cc_start: 0.7476 (p90) cc_final: 0.7150 (p90) REVERT: C 535 TYR cc_start: 0.7709 (t80) cc_final: 0.7355 (t80) REVERT: C 540 MET cc_start: 0.8271 (mtp) cc_final: 0.7129 (mtt) REVERT: C 552 ARG cc_start: 0.8868 (mmm-85) cc_final: 0.8455 (mmm-85) REVERT: C 574 MET cc_start: 0.8988 (mmm) cc_final: 0.8561 (mpp) REVERT: C 601 TYR cc_start: 0.7553 (m-10) cc_final: 0.6963 (m-10) REVERT: C 612 PHE cc_start: 0.9420 (m-80) cc_final: 0.8793 (m-80) REVERT: C 613 ARG cc_start: 0.9686 (mtt180) cc_final: 0.9381 (mtp85) REVERT: D 39 TYR cc_start: 0.8183 (OUTLIER) cc_final: 0.7441 (p90) REVERT: D 70 GLU cc_start: 0.8619 (tt0) cc_final: 0.8321 (tt0) REVERT: D 100 GLU cc_start: 0.8096 (mp0) cc_final: 0.7520 (mp0) REVERT: D 125 GLU cc_start: 0.8979 (OUTLIER) cc_final: 0.8568 (tt0) REVERT: D 137 LYS cc_start: 0.8763 (tppt) cc_final: 0.8420 (tppt) REVERT: D 149 ASP cc_start: 0.8972 (t0) cc_final: 0.8462 (m-30) REVERT: D 153 ILE cc_start: 0.9446 (tt) cc_final: 0.9055 (pt) REVERT: D 256 ASN cc_start: 0.7241 (m110) cc_final: 0.6953 (p0) REVERT: D 320 ARG cc_start: 0.8269 (mmm-85) cc_final: 0.7833 (mmm-85) REVERT: D 449 LEU cc_start: 0.9564 (tp) cc_final: 0.9304 (pp) REVERT: D 453 GLU cc_start: 0.8472 (tp30) cc_final: 0.7881 (tt0) REVERT: D 465 GLN cc_start: 0.8021 (mt0) cc_final: 0.7736 (mt0) REVERT: D 475 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.8096 (pt0) REVERT: E 132 PHE cc_start: 0.8277 (m-80) cc_final: 0.7504 (m-10) REVERT: E 149 ASP cc_start: 0.8435 (OUTLIER) cc_final: 0.8180 (m-30) REVERT: E 238 MET cc_start: 0.8602 (tpp) cc_final: 0.8246 (tpp) REVERT: E 259 LEU cc_start: 0.9239 (OUTLIER) cc_final: 0.8706 (mp) REVERT: E 262 ASN cc_start: 0.8212 (t0) cc_final: 0.7799 (t0) REVERT: E 270 GLU cc_start: 0.8260 (mt-10) cc_final: 0.7782 (tt0) REVERT: E 289 CYS cc_start: 0.8883 (m) cc_final: 0.7978 (t) REVERT: E 330 ASP cc_start: 0.8413 (t0) cc_final: 0.8110 (t0) REVERT: E 336 GLU cc_start: 0.8677 (mm-30) cc_final: 0.7939 (mm-30) REVERT: E 374 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.7426 (mm-30) REVERT: E 382 GLN cc_start: 0.9196 (mt0) cc_final: 0.8645 (tp40) REVERT: E 425 CYS cc_start: 0.9141 (m) cc_final: 0.8878 (m) REVERT: E 456 GLN cc_start: 0.8180 (mt0) cc_final: 0.7804 (mp10) REVERT: E 465 GLN cc_start: 0.7417 (tt0) cc_final: 0.6815 (tt0) REVERT: E 481 TRP cc_start: 0.8670 (m100) cc_final: 0.8228 (m100) REVERT: E 494 ARG cc_start: 0.8697 (mmt90) cc_final: 0.8229 (mpt-90) REVERT: F 127 MET cc_start: 0.8446 (mtp) cc_final: 0.8039 (mtp) REVERT: F 146 LEU cc_start: 0.9089 (tp) cc_final: 0.8868 (tp) REVERT: F 201 GLU cc_start: 0.7640 (mp0) cc_final: 0.7157 (mp0) REVERT: F 209 GLN cc_start: 0.8090 (mt0) cc_final: 0.7756 (mt0) REVERT: F 245 LYS cc_start: 0.8033 (tttt) cc_final: 0.7647 (ttpt) REVERT: F 254 MET cc_start: 0.8894 (tpp) cc_final: 0.8130 (tpp) REVERT: F 256 ASN cc_start: 0.8809 (t0) cc_final: 0.8385 (t0) REVERT: F 327 MET cc_start: 0.8715 (tmm) cc_final: 0.8327 (tmm) REVERT: F 341 VAL cc_start: 0.9254 (m) cc_final: 0.8950 (p) REVERT: F 383 LEU cc_start: 0.8855 (OUTLIER) cc_final: 0.8521 (mt) REVERT: F 385 ASN cc_start: 0.9390 (m-40) cc_final: 0.8895 (m-40) REVERT: F 393 ASN cc_start: 0.8750 (t0) cc_final: 0.8516 (t0) REVERT: F 397 SER cc_start: 0.9154 (m) cc_final: 0.8821 (p) REVERT: F 402 MET cc_start: 0.9099 (ttp) cc_final: 0.8649 (ttp) REVERT: F 403 LYS cc_start: 0.9093 (mtpt) cc_final: 0.8745 (ptmt) REVERT: G 5 TRP cc_start: 0.9046 (m-10) cc_final: 0.8777 (m-90) REVERT: G 123 GLU cc_start: 0.9680 (mt-10) cc_final: 0.9334 (pp20) REVERT: G 145 ASN cc_start: 0.9368 (m-40) cc_final: 0.9049 (p0) REVERT: G 291 PHE cc_start: 0.9245 (OUTLIER) cc_final: 0.8955 (m-10) REVERT: G 333 GLU cc_start: 0.9304 (tp30) cc_final: 0.9049 (mm-30) REVERT: H 14 MET cc_start: 0.8412 (mtt) cc_final: 0.8160 (mmt) REVERT: H 24 LYS cc_start: 0.8907 (mttt) cc_final: 0.8614 (mmmt) REVERT: H 67 PHE cc_start: 0.8959 (t80) cc_final: 0.8176 (t80) REVERT: H 68 SER cc_start: 0.9526 (t) cc_final: 0.8844 (p) REVERT: H 71 GLU cc_start: 0.8249 (mt-10) cc_final: 0.7866 (mp0) REVERT: H 106 LEU cc_start: 0.8973 (mm) cc_final: 0.8725 (mm) REVERT: H 133 LYS cc_start: 0.9265 (tttt) cc_final: 0.9061 (tppt) REVERT: H 137 ASN cc_start: 0.8508 (m-40) cc_final: 0.8190 (t0) REVERT: H 147 GLU cc_start: 0.9242 (mt-10) cc_final: 0.8822 (pt0) REVERT: H 190 GLU cc_start: 0.8736 (mm-30) cc_final: 0.8443 (mm-30) REVERT: H 206 GLN cc_start: 0.8224 (tp40) cc_final: 0.7800 (tm-30) REVERT: H 210 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.9030 (pttt) REVERT: H 213 LYS cc_start: 0.9485 (pttp) cc_final: 0.9210 (pttp) REVERT: H 215 LYS cc_start: 0.9373 (ptpp) cc_final: 0.8691 (tppt) REVERT: I 38 PHE cc_start: 0.8596 (t80) cc_final: 0.8171 (t80) REVERT: I 44 ARG cc_start: 0.9449 (ttp80) cc_final: 0.9133 (ptm-80) REVERT: I 45 LEU cc_start: 0.9614 (OUTLIER) cc_final: 0.9035 (mp) REVERT: I 76 MET cc_start: 0.9028 (ptt) cc_final: 0.8638 (ptt) REVERT: I 80 ARG cc_start: 0.8747 (ptm-80) cc_final: 0.8200 (ttp80) REVERT: I 117 ASP cc_start: 0.8617 (m-30) cc_final: 0.8364 (m-30) REVERT: I 164 ASP cc_start: 0.8114 (t0) cc_final: 0.7832 (p0) REVERT: I 168 ASP cc_start: 0.8034 (t0) cc_final: 0.7633 (t0) REVERT: I 207 MET cc_start: 0.9027 (mmm) cc_final: 0.8549 (mmm) REVERT: J 54 MET cc_start: 0.6776 (mmt) cc_final: 0.6227 (mmt) REVERT: J 68 LYS cc_start: 0.9286 (tttt) cc_final: 0.8953 (tptt) REVERT: J 69 LYS cc_start: 0.9062 (mttt) cc_final: 0.8651 (mmmt) REVERT: J 82 LYS cc_start: 0.9270 (mttt) cc_final: 0.8963 (tmtt) REVERT: J 194 ASN cc_start: 0.7697 (OUTLIER) cc_final: 0.7150 (t0) REVERT: J 197 GLU cc_start: 0.8693 (pp20) cc_final: 0.8268 (pp20) REVERT: J 201 ASP cc_start: 0.8846 (p0) cc_final: 0.8525 (p0) REVERT: J 203 ILE cc_start: 0.9429 (OUTLIER) cc_final: 0.9071 (tt) REVERT: J 207 MET cc_start: 0.8761 (mmm) cc_final: 0.8067 (mmm) REVERT: J 224 PHE cc_start: 0.8169 (m-80) cc_final: 0.7710 (m-80) REVERT: K 38 PHE cc_start: 0.4883 (m-80) cc_final: 0.4286 (m-80) REVERT: K 68 LYS cc_start: 0.9461 (mttt) cc_final: 0.8957 (pttm) REVERT: K 72 MET cc_start: 0.9214 (mtt) cc_final: 0.8627 (mmt) REVERT: K 76 MET cc_start: 0.9152 (mmm) cc_final: 0.8836 (mmm) REVERT: K 117 ASP cc_start: 0.8952 (m-30) cc_final: 0.8706 (m-30) REVERT: K 125 TYR cc_start: 0.8845 (m-80) cc_final: 0.8627 (m-80) REVERT: K 129 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8184 (mm-30) REVERT: K 132 MET cc_start: 0.8627 (mpp) cc_final: 0.8210 (mpp) REVERT: K 154 MET cc_start: 0.8821 (mmm) cc_final: 0.8458 (mtt) REVERT: K 182 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7524 (mm-30) REVERT: K 194 ASN cc_start: 0.8940 (t0) cc_final: 0.8068 (t0) REVERT: K 205 GLN cc_start: 0.9088 (mm110) cc_final: 0.8633 (mm-40) REVERT: K 208 MET cc_start: 0.8652 (mmm) cc_final: 0.7774 (mpp) REVERT: L 27 GLU cc_start: 0.8854 (tp30) cc_final: 0.8505 (tp30) REVERT: L 72 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8693 (mm-30) REVERT: L 112 MET cc_start: 0.8417 (tmm) cc_final: 0.8067 (tmm) REVERT: M 51 ARG cc_start: 0.8486 (ptp-170) cc_final: 0.8019 (ptp-170) REVERT: M 75 LYS cc_start: 0.9623 (pttp) cc_final: 0.9402 (pttm) REVERT: M 87 TYR cc_start: 0.8758 (OUTLIER) cc_final: 0.7938 (t80) REVERT: M 102 PHE cc_start: 0.8227 (t80) cc_final: 0.7572 (t80) REVERT: M 105 ASP cc_start: 0.8899 (t0) cc_final: 0.8594 (t0) REVERT: N 92 ARG cc_start: 0.8461 (ttp80) cc_final: 0.8255 (ttp80) REVERT: N 93 ASP cc_start: 0.8963 (m-30) cc_final: 0.8464 (p0) REVERT: N 102 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8164 (t80) REVERT: N 113 ASN cc_start: 0.8903 (m-40) cc_final: 0.8667 (m-40) REVERT: O 86 ASN cc_start: 0.9255 (m110) cc_final: 0.8835 (p0) REVERT: O 105 ASP cc_start: 0.8458 (t0) cc_final: 0.7190 (t0) REVERT: O 106 ILE cc_start: 0.8684 (mm) cc_final: 0.8326 (mm) REVERT: O 107 ARG cc_start: 0.8746 (ttp-110) cc_final: 0.7619 (ttm-80) REVERT: Q 46 ARG cc_start: 0.9171 (ttm110) cc_final: 0.8933 (mtm180) REVERT: Q 55 TRP cc_start: 0.8837 (m100) cc_final: 0.8293 (m100) REVERT: Q 60 TYR cc_start: 0.8255 (m-10) cc_final: 0.7956 (m-10) REVERT: Q 74 CYS cc_start: 0.7977 (m) cc_final: 0.7167 (m) REVERT: Q 101 PHE cc_start: 0.9335 (m-80) cc_final: 0.7171 (m-10) REVERT: Q 103 MET cc_start: 0.8146 (tpp) cc_final: 0.7899 (tpp) REVERT: Q 125 ASP cc_start: 0.8890 (t0) cc_final: 0.8539 (t0) REVERT: Q 132 GLN cc_start: 0.9501 (mt0) cc_final: 0.9281 (mp10) REVERT: Q 150 ASN cc_start: 0.9169 (OUTLIER) cc_final: 0.8692 (p0) REVERT: Q 151 PHE cc_start: 0.8594 (m-80) cc_final: 0.7956 (m-80) REVERT: Q 161 MET cc_start: 0.9481 (tpp) cc_final: 0.8768 (mmt) REVERT: Q 166 TYR cc_start: 0.8981 (m-80) cc_final: 0.8266 (m-80) REVERT: Q 181 LEU cc_start: 0.9356 (mt) cc_final: 0.9067 (pp) REVERT: Q 184 HIS cc_start: 0.9721 (OUTLIER) cc_final: 0.8952 (t70) REVERT: Q 188 MET cc_start: 0.8900 (mmp) cc_final: 0.8576 (mmp) REVERT: Q 200 PHE cc_start: 0.8614 (t80) cc_final: 0.8177 (t80) REVERT: Q 228 THR cc_start: 0.9797 (p) cc_final: 0.9503 (p) REVERT: Q 229 MET cc_start: 0.9483 (mmm) cc_final: 0.9249 (mmm) REVERT: R 55 TRP cc_start: 0.8379 (m100) cc_final: 0.8108 (m100) REVERT: R 61 ARG cc_start: 0.8103 (mmp80) cc_final: 0.7698 (mmp80) REVERT: R 90 GLU cc_start: 0.9149 (mm-30) cc_final: 0.8636 (pp20) REVERT: R 103 MET cc_start: 0.7779 (ptp) cc_final: 0.7232 (ptp) REVERT: R 115 MET cc_start: 0.8282 (mmm) cc_final: 0.7787 (mmm) REVERT: R 166 TYR cc_start: 0.9373 (m-80) cc_final: 0.8942 (m-80) REVERT: S 33 MET cc_start: 0.8550 (ttt) cc_final: 0.7878 (tpp) REVERT: S 47 GLU cc_start: 0.8977 (pt0) cc_final: 0.8550 (pp20) REVERT: S 49 TYR cc_start: 0.9088 (m-80) cc_final: 0.8109 (m-80) REVERT: S 50 GLN cc_start: 0.8954 (pm20) cc_final: 0.8714 (pm20) REVERT: S 57 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8409 (tp30) REVERT: S 109 GLU cc_start: 0.8854 (mt-10) cc_final: 0.8016 (pt0) REVERT: S 115 MET cc_start: 0.9252 (mmm) cc_final: 0.8969 (mmm) REVERT: S 122 TRP cc_start: 0.8645 (m100) cc_final: 0.8151 (m100) REVERT: S 123 LYS cc_start: 0.9437 (mmmt) cc_final: 0.9098 (mmmt) REVERT: S 139 TYR cc_start: 0.9346 (t80) cc_final: 0.8954 (t80) REVERT: T 58 HIS cc_start: 0.8380 (t70) cc_final: 0.7831 (t-90) REVERT: T 73 ARG cc_start: 0.9020 (mmm160) cc_final: 0.8309 (tpt90) REVERT: T 92 HIS cc_start: 0.7933 (m-70) cc_final: 0.7626 (m90) REVERT: T 100 TYR cc_start: 0.8922 (m-80) cc_final: 0.8579 (m-10) REVERT: T 106 LEU cc_start: 0.8734 (tp) cc_final: 0.8450 (tt) REVERT: T 116 ASP cc_start: 0.9076 (p0) cc_final: 0.8698 (p0) REVERT: T 125 TYR cc_start: 0.8824 (t80) cc_final: 0.8164 (t80) REVERT: T 135 HIS cc_start: 0.9194 (p90) cc_final: 0.8781 (p90) REVERT: T 136 TYR cc_start: 0.8663 (m-80) cc_final: 0.8356 (m-80) REVERT: T 151 PHE cc_start: 0.8935 (t80) cc_final: 0.8391 (t80) REVERT: T 155 LYS cc_start: 0.8984 (mmtm) cc_final: 0.8467 (mmmt) REVERT: T 165 ASN cc_start: 0.8548 (t0) cc_final: 0.8280 (m-40) REVERT: T 218 TRP cc_start: 0.7851 (m100) cc_final: 0.5884 (m100) REVERT: U 183 TRP cc_start: 0.8348 (t60) cc_final: 0.7734 (t60) REVERT: U 221 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8759 (mm-30) REVERT: a 8 GLU cc_start: 0.8587 (mp0) cc_final: 0.8096 (mp0) REVERT: a 10 MET cc_start: 0.7450 (mmp) cc_final: 0.5137 (tmm) REVERT: a 17 LEU cc_start: 0.8462 (tp) cc_final: 0.8036 (mp) REVERT: a 69 GLU cc_start: 0.8896 (mt-10) cc_final: 0.8403 (mm-30) REVERT: a 122 PHE cc_start: 0.8942 (t80) cc_final: 0.8624 (t80) REVERT: a 298 ARG cc_start: 0.9345 (mmm160) cc_final: 0.9095 (mmm160) REVERT: a 355 MET cc_start: 0.2841 (mpp) cc_final: 0.2628 (mpp) REVERT: a 416 MET cc_start: 0.8730 (mmm) cc_final: 0.8369 (mmm) REVERT: a 417 THR cc_start: 0.9430 (m) cc_final: 0.9211 (p) REVERT: a 422 TRP cc_start: 0.9139 (t60) cc_final: 0.8539 (t60) REVERT: a 439 MET cc_start: 0.8411 (OUTLIER) cc_final: 0.7965 (ppp) REVERT: a 447 ARG cc_start: 0.6501 (ptt-90) cc_final: 0.5533 (mtp-110) REVERT: a 455 LEU cc_start: 0.8684 (mt) cc_final: 0.8298 (tt) REVERT: a 538 MET cc_start: 0.7476 (ptt) cc_final: 0.7127 (ptt) REVERT: a 540 MET cc_start: 0.8748 (ptp) cc_final: 0.8374 (ptp) REVERT: a 551 PHE cc_start: 0.9179 (t80) cc_final: 0.8638 (t80) REVERT: a 579 PHE cc_start: 0.8615 (t80) cc_final: 0.8395 (t80) REVERT: a 594 LYS cc_start: 0.9162 (tptm) cc_final: 0.8638 (tptm) REVERT: a 645 MET cc_start: 0.9002 (tpt) cc_final: 0.8449 (mmm) REVERT: a 759 MET cc_start: 0.3612 (mmp) cc_final: 0.2938 (tpp) REVERT: a 795 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8224 (mm-30) REVERT: b 7 LEU cc_start: 0.8709 (mt) cc_final: 0.8328 (tt) REVERT: b 15 PHE cc_start: 0.9036 (t80) cc_final: 0.8498 (t80) REVERT: b 19 MET cc_start: 0.8064 (mtp) cc_final: 0.7191 (mtp) REVERT: b 48 MET cc_start: 0.8749 (tmm) cc_final: 0.8076 (tmm) REVERT: b 71 ILE cc_start: 0.9004 (OUTLIER) cc_final: 0.8789 (mp) REVERT: b 103 TYR cc_start: 0.8989 (m-10) cc_final: 0.8285 (m-80) REVERT: b 114 MET cc_start: 0.6449 (mtp) cc_final: 0.6085 (ttm) REVERT: b 135 TYR cc_start: 0.8560 (m-10) cc_final: 0.8310 (m-80) REVERT: c 266 GLN cc_start: 0.8361 (tp-100) cc_final: 0.7850 (tt0) REVERT: c 394 GLN cc_start: 0.8355 (tt0) cc_final: 0.7398 (tt0) REVERT: c 396 GLN cc_start: 0.9156 (tt0) cc_final: 0.8534 (tt0) REVERT: c 421 MET cc_start: 0.8706 (mtt) cc_final: 0.7841 (mtt) REVERT: c 439 MET cc_start: 0.9481 (tpp) cc_final: 0.8943 (mmm) REVERT: c 450 ASP cc_start: 0.8133 (t0) cc_final: 0.7831 (t0) REVERT: d 16 LEU cc_start: 0.9001 (mt) cc_final: 0.8643 (mp) REVERT: d 39 CYS cc_start: 0.7820 (m) cc_final: 0.4228 (m) REVERT: d 44 ASP cc_start: 0.8923 (m-30) cc_final: 0.8043 (m-30) REVERT: d 46 LYS cc_start: 0.9421 (tttt) cc_final: 0.8954 (tptt) REVERT: d 48 HIS cc_start: 0.8396 (m90) cc_final: 0.7756 (m-70) REVERT: d 72 ASP cc_start: 0.8974 (m-30) cc_final: 0.8558 (p0) REVERT: d 73 LYS cc_start: 0.9500 (mmmt) cc_final: 0.8685 (tppt) REVERT: d 76 GLU cc_start: 0.8988 (mt-10) cc_final: 0.8422 (mt-10) REVERT: d 98 ASP cc_start: 0.8612 (m-30) cc_final: 0.8115 (m-30) REVERT: d 179 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7839 (mm-30) REVERT: d 209 CYS cc_start: 0.8752 (m) cc_final: 0.8463 (m) REVERT: d 295 PHE cc_start: 0.9435 (m-10) cc_final: 0.9164 (m-10) REVERT: d 300 LYS cc_start: 0.9236 (tttt) cc_final: 0.8951 (ttmm) REVERT: d 309 GLN cc_start: 0.8540 (tt0) cc_final: 0.8079 (tt0) REVERT: e 19 LEU cc_start: 0.8900 (mm) cc_final: 0.8552 (mm) REVERT: f 59 TYR cc_start: 0.7634 (m-10) cc_final: 0.7341 (m-10) REVERT: f 61 LEU cc_start: 0.9503 (mt) cc_final: 0.9150 (tp) REVERT: f 67 TYR cc_start: 0.7788 (t80) cc_final: 0.7158 (t80) REVERT: f 68 ASN cc_start: 0.8974 (p0) cc_final: 0.8454 (p0) REVERT: g 9 GLU cc_start: 0.9123 (pm20) cc_final: 0.8433 (pt0) REVERT: g 10 TYR cc_start: 0.9250 (p90) cc_final: 0.8344 (p90) REVERT: g 44 MET cc_start: 0.9309 (mmm) cc_final: 0.8939 (tpp) REVERT: g 47 MET cc_start: 0.8284 (OUTLIER) cc_final: 0.7816 (mmp) REVERT: g 68 TYR cc_start: 0.8559 (m-10) cc_final: 0.7901 (m-80) REVERT: g 90 PHE cc_start: 0.9238 (m-80) cc_final: 0.8718 (t80) REVERT: g 92 GLN cc_start: 0.8786 (mm-40) cc_final: 0.8543 (mm-40) REVERT: g 110 ILE cc_start: 0.8977 (mt) cc_final: 0.8647 (tt) REVERT: g 131 MET cc_start: 0.9214 (ttp) cc_final: 0.8692 (tmm) REVERT: h 13 PHE cc_start: 0.9174 (t80) cc_final: 0.8764 (t80) REVERT: h 17 MET cc_start: 0.9282 (mmp) cc_final: 0.8937 (mmp) REVERT: h 53 MET cc_start: 0.6913 (mmm) cc_final: 0.5837 (ttt) REVERT: i 23 MET cc_start: 0.8908 (tmm) cc_final: 0.8687 (tmm) REVERT: i 36 LYS cc_start: 0.8720 (tptt) cc_final: 0.8284 (tttt) REVERT: i 53 MET cc_start: 0.9127 (mmp) cc_final: 0.7937 (tpt) REVERT: i 102 SER cc_start: 0.8228 (m) cc_final: 0.7929 (p) REVERT: i 126 ARG cc_start: 0.8187 (ttp80) cc_final: 0.7551 (ttp80) REVERT: i 131 MET cc_start: 0.8813 (ttp) cc_final: 0.8468 (ttp) REVERT: i 155 LYS cc_start: 0.8572 (mttt) cc_final: 0.8107 (mtpp) REVERT: j 54 LYS cc_start: 0.8718 (mttt) cc_final: 0.7965 (mtpp) REVERT: j 82 ASP cc_start: 0.8280 (t70) cc_final: 0.7799 (t0) REVERT: j 139 GLU cc_start: 0.9174 (tm-30) cc_final: 0.8913 (tp30) REVERT: k 17 MET cc_start: 0.8764 (mmp) cc_final: 0.8559 (ttt) REVERT: k 54 LYS cc_start: 0.8622 (mttt) cc_final: 0.8175 (mmtp) REVERT: k 97 LEU cc_start: 0.9121 (mt) cc_final: 0.8891 (mt) REVERT: k 126 ARG cc_start: 0.8497 (mtp85) cc_final: 0.8123 (mtp180) REVERT: k 144 TYR cc_start: 0.8602 (m-80) cc_final: 0.8067 (m-80) REVERT: l 48 ARG cc_start: 0.8018 (mpt180) cc_final: 0.7729 (mpp80) REVERT: l 53 MET cc_start: 0.8185 (mmm) cc_final: 0.7923 (mmp) REVERT: l 54 LYS cc_start: 0.9040 (mttt) cc_final: 0.8696 (ttpt) REVERT: l 90 PHE cc_start: 0.8577 (m-80) cc_final: 0.8265 (m-80) REVERT: l 91 LEU cc_start: 0.8650 (mt) cc_final: 0.8371 (mt) REVERT: l 104 LEU cc_start: 0.9131 (tp) cc_final: 0.8810 (tp) REVERT: n 47 MET cc_start: 0.8173 (pmm) cc_final: 0.7838 (pmm) REVERT: n 54 LYS cc_start: 0.8064 (mmtt) cc_final: 0.7794 (mmtt) REVERT: n 92 GLN cc_start: 0.8971 (mt0) cc_final: 0.8672 (mp10) REVERT: n 108 PHE cc_start: 0.8022 (t80) cc_final: 0.7666 (m-80) REVERT: n 126 ARG cc_start: 0.8630 (ttm-80) cc_final: 0.8297 (mmm-85) REVERT: n 128 PHE cc_start: 0.8722 (t80) cc_final: 0.8414 (t80) REVERT: n 129 VAL cc_start: 0.8506 (t) cc_final: 0.8280 (p) REVERT: o 53 MET cc_start: 0.8801 (mmm) cc_final: 0.7990 (tmm) REVERT: o 54 LYS cc_start: 0.8512 (mttt) cc_final: 0.7709 (mmtt) REVERT: o 87 TYR cc_start: 0.8418 (t80) cc_final: 0.7839 (t80) REVERT: o 131 MET cc_start: 0.9269 (tmm) cc_final: 0.8859 (tmm) REVERT: p 302 GLU cc_start: 0.7595 (mm-30) cc_final: 0.6637 (tp30) REVERT: p 304 SER cc_start: 0.9382 (p) cc_final: 0.8939 (t) REVERT: p 308 ASN cc_start: 0.9166 (OUTLIER) cc_final: 0.8774 (t0) REVERT: p 327 ASN cc_start: 0.9121 (m-40) cc_final: 0.8898 (m110) REVERT: p 330 ASN cc_start: 0.8480 (m110) cc_final: 0.7870 (m110) outliers start: 297 outliers final: 245 residues processed: 2502 average time/residue: 0.6801 time to fit residues: 2900.4592 Evaluate side-chains 2586 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 270 poor density : 2316 time to evaluate : 6.480 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 205 MET Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 309 THR Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain A residue 332 THR Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain B residue 39 MET Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 298 VAL Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 318 MET Chi-restraints excluded: chain B residue 327 ILE Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 346 MET Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain B residue 541 LEU Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 90 LEU Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 295 THR Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 351 THR Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain C residue 550 MET Chi-restraints excluded: chain D residue 39 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 189 ILE Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 360 ASP Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain D residue 475 GLU Chi-restraints excluded: chain E residue 49 THR Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 236 VAL Chi-restraints excluded: chain E residue 251 ASN Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 285 LEU Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 302 SER Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 212 LEU Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 423 TYR Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 180 GLU Chi-restraints excluded: chain G residue 276 PHE Chi-restraints excluded: chain G residue 291 PHE Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 370 VAL Chi-restraints excluded: chain H residue 81 THR Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 210 LYS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 91 ILE Chi-restraints excluded: chain I residue 172 TYR Chi-restraints excluded: chain I residue 187 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 56 TYR Chi-restraints excluded: chain J residue 63 GLN Chi-restraints excluded: chain J residue 194 ASN Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain K residue 94 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 176 ASP Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain M residue 29 LYS Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 96 LEU Chi-restraints excluded: chain N residue 102 PHE Chi-restraints excluded: chain N residue 110 ILE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 146 THR Chi-restraints excluded: chain Q residue 150 ASN Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 157 SER Chi-restraints excluded: chain R residue 168 ILE Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain R residue 260 LEU Chi-restraints excluded: chain S residue 14 THR Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 237 LEU Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 62 LEU Chi-restraints excluded: chain T residue 99 LEU Chi-restraints excluded: chain T residue 130 PHE Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 164 ILE Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 479 TRP Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 576 GLU Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 586 TYR Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 609 LEU Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain a residue 742 LEU Chi-restraints excluded: chain a residue 776 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 61 SER Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain c residue 416 SER Chi-restraints excluded: chain d residue 11 VAL Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 34 LEU Chi-restraints excluded: chain d residue 53 ASP Chi-restraints excluded: chain d residue 101 THR Chi-restraints excluded: chain d residue 103 SER Chi-restraints excluded: chain d residue 113 ILE Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 146 THR Chi-restraints excluded: chain d residue 166 ASP Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 237 ARG Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 344 ILE Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain f residue 21 TRP Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain g residue 47 MET Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 79 SER Chi-restraints excluded: chain g residue 81 THR Chi-restraints excluded: chain g residue 82 ASP Chi-restraints excluded: chain g residue 146 LEU Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 86 LEU Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 45 SER Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 28 MET Chi-restraints excluded: chain j residue 37 SER Chi-restraints excluded: chain j residue 41 ILE Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain j residue 151 ILE Chi-restraints excluded: chain k residue 9 GLU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 34 THR Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain k residue 132 ILE Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 92 GLN Chi-restraints excluded: chain l residue 110 ILE Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain m residue 11 SER Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 32 TYR Chi-restraints excluded: chain m residue 70 LEU Chi-restraints excluded: chain m residue 110 ILE Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 131 MET Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 71 VAL Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 291 SER Chi-restraints excluded: chain p residue 306 VAL Chi-restraints excluded: chain p residue 308 ASN Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 804 optimal weight: 3.9990 chunk 530 optimal weight: 6.9990 chunk 853 optimal weight: 0.0170 chunk 521 optimal weight: 5.9990 chunk 405 optimal weight: 0.9980 chunk 593 optimal weight: 30.0000 chunk 895 optimal weight: 4.9990 chunk 824 optimal weight: 0.9990 chunk 713 optimal weight: 0.7980 chunk 74 optimal weight: 2.9990 chunk 550 optimal weight: 0.9980 overall best weight: 0.7620 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 103 GLN ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 358 ASN ** E 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 126 GLN K 78 GLN M 35 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 150 ASN ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 637 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 113 ASN ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 309 GLN ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7802 moved from start: 0.6475 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.079 72516 Z= 0.247 Angle : 0.826 16.359 98011 Z= 0.415 Chirality : 0.047 0.330 11109 Planarity : 0.005 0.106 12543 Dihedral : 5.284 105.657 9844 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 22.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 3.35 % Allowed : 27.41 % Favored : 69.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.09), residues: 8999 helix: -0.07 (0.07), residues: 5150 sheet: -0.88 (0.16), residues: 939 loop : -0.14 (0.12), residues: 2910 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP G 282 HIS 0.021 0.001 HIS a 802 PHE 0.054 0.002 PHE g 108 TYR 0.061 0.002 TYR M 47 ARG 0.015 0.001 ARG Q 265 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17998 Ramachandran restraints generated. 8999 Oldfield, 0 Emsley, 8999 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2646 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 2388 time to evaluate : 6.466 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: A 30 THR cc_start: 0.9219 (m) cc_final: 0.8655 (p) REVERT: A 34 MET cc_start: 0.9400 (mmm) cc_final: 0.8434 (mmm) REVERT: A 58 GLU cc_start: 0.7638 (tm-30) cc_final: 0.7020 (tm-30) REVERT: A 65 GLN cc_start: 0.8835 (tp40) cc_final: 0.8510 (tt0) REVERT: A 117 TYR cc_start: 0.9363 (m-80) cc_final: 0.9091 (m-80) REVERT: A 172 SER cc_start: 0.9078 (m) cc_final: 0.8536 (p) REVERT: A 262 SER cc_start: 0.9270 (m) cc_final: 0.8992 (p) REVERT: A 286 GLU cc_start: 0.8478 (tt0) cc_final: 0.8029 (tt0) REVERT: A 306 MET cc_start: 0.8556 (tpp) cc_final: 0.8175 (tpp) REVERT: A 403 SER cc_start: 0.8798 (p) cc_final: 0.8276 (t) REVERT: A 458 MET cc_start: 0.8431 (OUTLIER) cc_final: 0.8219 (mmt) REVERT: A 475 LEU cc_start: 0.9254 (mm) cc_final: 0.8468 (mm) REVERT: A 478 LYS cc_start: 0.9439 (mtmm) cc_final: 0.9105 (ptpp) REVERT: A 491 GLU cc_start: 0.9557 (pt0) cc_final: 0.9165 (pm20) REVERT: A 513 LYS cc_start: 0.9506 (pptt) cc_final: 0.9099 (ptpt) REVERT: A 540 MET cc_start: 0.8836 (mmp) cc_final: 0.8362 (mmp) REVERT: A 548 TYR cc_start: 0.9380 (t80) cc_final: 0.9157 (t80) REVERT: A 550 MET cc_start: 0.9476 (mtp) cc_final: 0.9117 (mtp) REVERT: A 552 ARG cc_start: 0.9373 (ptm-80) cc_final: 0.9072 (ttp-110) REVERT: A 553 ARG cc_start: 0.9383 (tmm-80) cc_final: 0.9056 (tmm-80) REVERT: A 574 MET cc_start: 0.8726 (tmm) cc_final: 0.8225 (tmm) REVERT: A 576 GLU cc_start: 0.9260 (pm20) cc_final: 0.8882 (pm20) REVERT: A 579 TYR cc_start: 0.9154 (t80) cc_final: 0.8931 (t80) REVERT: B 61 MET cc_start: 0.8392 (ttm) cc_final: 0.8163 (mtm) REVERT: B 89 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7401 (mt-10) REVERT: B 95 MET cc_start: 0.8951 (mmm) cc_final: 0.8377 (mmm) REVERT: B 139 LYS cc_start: 0.8628 (OUTLIER) cc_final: 0.8355 (pttm) REVERT: B 173 ARG cc_start: 0.8711 (OUTLIER) cc_final: 0.8204 (pmt170) REVERT: B 254 CYS cc_start: 0.8353 (m) cc_final: 0.8087 (m) REVERT: B 318 MET cc_start: 0.9280 (OUTLIER) cc_final: 0.8527 (mpp) REVERT: B 364 ARG cc_start: 0.8977 (mmt90) cc_final: 0.8768 (mmt90) REVERT: B 387 GLU cc_start: 0.7873 (tm-30) cc_final: 0.7661 (tm-30) REVERT: B 391 ARG cc_start: 0.8452 (ttp-170) cc_final: 0.8066 (ttp-170) REVERT: B 393 LYS cc_start: 0.8524 (ttmt) cc_final: 0.8138 (ttmt) REVERT: B 438 LYS cc_start: 0.9244 (pttt) cc_final: 0.8962 (pttt) REVERT: B 441 GLN cc_start: 0.9160 (mt0) cc_final: 0.8639 (mm-40) REVERT: B 475 LEU cc_start: 0.8796 (mt) cc_final: 0.8546 (mt) REVERT: B 485 GLU cc_start: 0.8984 (mt-10) cc_final: 0.8633 (mt-10) REVERT: B 487 GLU cc_start: 0.8275 (tt0) cc_final: 0.8062 (pp20) REVERT: B 513 LYS cc_start: 0.9392 (OUTLIER) cc_final: 0.9057 (ttpp) REVERT: B 517 ASP cc_start: 0.8588 (m-30) cc_final: 0.7826 (t0) REVERT: B 522 GLN cc_start: 0.8836 (tt0) cc_final: 0.8355 (tt0) REVERT: B 535 TYR cc_start: 0.7622 (t80) cc_final: 0.7269 (t80) REVERT: B 540 MET cc_start: 0.8349 (mtp) cc_final: 0.7941 (mtm) REVERT: B 550 MET cc_start: 0.8787 (mtp) cc_final: 0.7999 (mtm) REVERT: B 553 ARG cc_start: 0.8947 (ttp80) cc_final: 0.8442 (ttp80) REVERT: B 591 LYS cc_start: 0.9410 (mmmm) cc_final: 0.8943 (tptp) REVERT: B 613 ARG cc_start: 0.9582 (ptp-110) cc_final: 0.9223 (ptp90) REVERT: C 133 TRP cc_start: 0.8934 (m100) cc_final: 0.8559 (m100) REVERT: C 224 ASN cc_start: 0.8699 (p0) cc_final: 0.8479 (p0) REVERT: C 229 THR cc_start: 0.9387 (m) cc_final: 0.9161 (p) REVERT: C 246 THR cc_start: 0.9549 (m) cc_final: 0.8977 (p) REVERT: C 270 ASP cc_start: 0.8514 (m-30) cc_final: 0.8248 (m-30) REVERT: C 303 GLU cc_start: 0.9237 (OUTLIER) cc_final: 0.9009 (tp30) REVERT: C 340 MET cc_start: 0.8093 (mtm) cc_final: 0.7284 (mtt) REVERT: C 346 MET cc_start: 0.8691 (ttt) cc_final: 0.8461 (ttt) REVERT: C 354 TRP cc_start: 0.9298 (t60) cc_final: 0.8738 (t60) REVERT: C 360 GLU cc_start: 0.7390 (tt0) cc_final: 0.7033 (tt0) REVERT: C 401 GLU cc_start: 0.7671 (pp20) cc_final: 0.7156 (pp20) REVERT: C 406 ILE cc_start: 0.9340 (mt) cc_final: 0.9073 (mm) REVERT: C 442 ARG cc_start: 0.8969 (mmm-85) cc_final: 0.8696 (mmm-85) REVERT: C 485 GLU cc_start: 0.9019 (mt-10) cc_final: 0.8806 (mt-10) REVERT: C 501 LEU cc_start: 0.9549 (OUTLIER) cc_final: 0.9329 (mp) REVERT: C 521 GLN cc_start: 0.8149 (tt0) cc_final: 0.7137 (tp40) REVERT: C 531 PHE cc_start: 0.7485 (p90) cc_final: 0.7176 (p90) REVERT: C 535 TYR cc_start: 0.7718 (t80) cc_final: 0.7389 (t80) REVERT: C 540 MET cc_start: 0.8304 (mtp) cc_final: 0.7175 (mtt) REVERT: C 552 ARG cc_start: 0.8768 (mmm-85) cc_final: 0.8395 (mmm-85) REVERT: C 574 MET cc_start: 0.8962 (mmm) cc_final: 0.8588 (mpp) REVERT: C 601 TYR cc_start: 0.7547 (m-10) cc_final: 0.7029 (m-10) REVERT: C 612 PHE cc_start: 0.9429 (m-80) cc_final: 0.8856 (m-80) REVERT: C 613 ARG cc_start: 0.9683 (mtt180) cc_final: 0.9309 (mtp85) REVERT: D 39 TYR cc_start: 0.8163 (OUTLIER) cc_final: 0.7330 (p90) REVERT: D 70 GLU cc_start: 0.8593 (tt0) cc_final: 0.8280 (tt0) REVERT: D 100 GLU cc_start: 0.8084 (mp0) cc_final: 0.7543 (mp0) REVERT: D 125 GLU cc_start: 0.8926 (OUTLIER) cc_final: 0.8701 (tm-30) REVERT: D 137 LYS cc_start: 0.8749 (tppt) cc_final: 0.8402 (tppt) REVERT: D 146 LEU cc_start: 0.8672 (tp) cc_final: 0.8336 (tp) REVERT: D 149 ASP cc_start: 0.8945 (t0) cc_final: 0.8477 (m-30) REVERT: D 153 ILE cc_start: 0.9443 (tt) cc_final: 0.9034 (pt) REVERT: D 256 ASN cc_start: 0.7113 (m110) cc_final: 0.6829 (p0) REVERT: D 320 ARG cc_start: 0.8175 (mmm-85) cc_final: 0.7799 (mmm-85) REVERT: D 348 ILE cc_start: 0.9156 (mt) cc_final: 0.8948 (mm) REVERT: D 393 ASN cc_start: 0.9107 (t0) cc_final: 0.8895 (t0) REVERT: D 453 GLU cc_start: 0.8352 (tp30) cc_final: 0.7862 (tt0) REVERT: D 465 GLN cc_start: 0.7979 (mt0) cc_final: 0.7711 (mt0) REVERT: D 494 ARG cc_start: 0.8579 (mmm-85) cc_final: 0.8168 (mtm-85) REVERT: E 132 PHE cc_start: 0.8228 (m-80) cc_final: 0.7466 (m-10) REVERT: E 135 SER cc_start: 0.8836 (p) cc_final: 0.8081 (t) REVERT: E 148 GLU cc_start: 0.7257 (tp30) cc_final: 0.6646 (mp0) REVERT: E 149 ASP cc_start: 0.8407 (OUTLIER) cc_final: 0.8158 (m-30) REVERT: E 238 MET cc_start: 0.8568 (tpp) cc_final: 0.8219 (tpp) REVERT: E 259 LEU cc_start: 0.9208 (OUTLIER) cc_final: 0.8653 (mp) REVERT: E 262 ASN cc_start: 0.8135 (t0) cc_final: 0.6762 (t0) REVERT: E 270 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7854 (tt0) REVERT: E 289 CYS cc_start: 0.8887 (m) cc_final: 0.8013 (t) REVERT: E 336 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8041 (mm-30) REVERT: E 374 GLU cc_start: 0.8467 (OUTLIER) cc_final: 0.6886 (mm-30) REVERT: E 382 GLN cc_start: 0.9179 (mt0) cc_final: 0.8668 (tp40) REVERT: E 397 SER cc_start: 0.8543 (m) cc_final: 0.7668 (p) REVERT: E 414 ASP cc_start: 0.8443 (p0) cc_final: 0.7504 (p0) REVERT: E 417 ASP cc_start: 0.8808 (m-30) cc_final: 0.8276 (t0) REVERT: E 422 LEU cc_start: 0.7904 (mp) cc_final: 0.7611 (mp) REVERT: E 456 GLN cc_start: 0.8114 (mt0) cc_final: 0.7772 (mp10) REVERT: E 462 PHE cc_start: 0.8301 (t80) cc_final: 0.7587 (t80) REVERT: E 465 GLN cc_start: 0.7393 (tt0) cc_final: 0.6763 (tt0) REVERT: E 481 TRP cc_start: 0.8679 (m100) cc_final: 0.8159 (m100) REVERT: E 494 ARG cc_start: 0.8671 (mmt90) cc_final: 0.8085 (mpt-90) REVERT: F 127 MET cc_start: 0.8331 (mtp) cc_final: 0.7919 (mtp) REVERT: F 201 GLU cc_start: 0.7634 (mp0) cc_final: 0.7082 (mp0) REVERT: F 209 GLN cc_start: 0.8024 (mt0) cc_final: 0.7734 (mt0) REVERT: F 245 LYS cc_start: 0.8264 (tttt) cc_final: 0.7839 (ttpt) REVERT: F 254 MET cc_start: 0.8805 (tpp) cc_final: 0.8072 (tpp) REVERT: F 256 ASN cc_start: 0.8935 (t0) cc_final: 0.8437 (t0) REVERT: F 327 MET cc_start: 0.8653 (tmm) cc_final: 0.8410 (tmm) REVERT: F 341 VAL cc_start: 0.9224 (m) cc_final: 0.8910 (p) REVERT: F 383 LEU cc_start: 0.8847 (OUTLIER) cc_final: 0.8319 (mt) REVERT: F 385 ASN cc_start: 0.9374 (m-40) cc_final: 0.8857 (m110) REVERT: F 397 SER cc_start: 0.9116 (m) cc_final: 0.8791 (p) REVERT: F 402 MET cc_start: 0.9084 (ttp) cc_final: 0.8653 (ttp) REVERT: F 403 LYS cc_start: 0.9081 (mtpt) cc_final: 0.8736 (ptmt) REVERT: G 5 TRP cc_start: 0.8989 (m-10) cc_final: 0.8745 (m-90) REVERT: G 19 TRP cc_start: 0.8793 (t60) cc_final: 0.8124 (t-100) REVERT: G 145 ASN cc_start: 0.9374 (m-40) cc_final: 0.9064 (p0) REVERT: G 291 PHE cc_start: 0.9292 (OUTLIER) cc_final: 0.9044 (m-10) REVERT: H 14 MET cc_start: 0.8364 (mtt) cc_final: 0.8128 (mmt) REVERT: H 24 LYS cc_start: 0.8893 (mttt) cc_final: 0.8599 (mmmt) REVERT: H 67 PHE cc_start: 0.8943 (t80) cc_final: 0.8483 (t80) REVERT: H 68 SER cc_start: 0.9508 (t) cc_final: 0.8843 (p) REVERT: H 71 GLU cc_start: 0.8207 (mt-10) cc_final: 0.7950 (mt-10) REVERT: H 86 ASN cc_start: 0.8749 (t0) cc_final: 0.8464 (t0) REVERT: H 106 LEU cc_start: 0.8960 (mm) cc_final: 0.8734 (mm) REVERT: H 133 LYS cc_start: 0.9247 (tttt) cc_final: 0.9042 (tppt) REVERT: H 137 ASN cc_start: 0.8507 (m-40) cc_final: 0.8181 (t0) REVERT: H 147 GLU cc_start: 0.9244 (mt-10) cc_final: 0.8814 (pt0) REVERT: H 190 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8401 (mm-30) REVERT: H 206 GLN cc_start: 0.8189 (tp40) cc_final: 0.7913 (tp-100) REVERT: H 210 LYS cc_start: 0.9521 (OUTLIER) cc_final: 0.9307 (pttt) REVERT: I 38 PHE cc_start: 0.8579 (t80) cc_final: 0.8183 (t80) REVERT: I 44 ARG cc_start: 0.9497 (ttp80) cc_final: 0.9084 (ptm-80) REVERT: I 45 LEU cc_start: 0.9634 (OUTLIER) cc_final: 0.9056 (mp) REVERT: I 76 MET cc_start: 0.9065 (ptt) cc_final: 0.8652 (ptt) REVERT: I 80 ARG cc_start: 0.8773 (ptm-80) cc_final: 0.8200 (ttp80) REVERT: I 117 ASP cc_start: 0.8600 (m-30) cc_final: 0.8349 (m-30) REVERT: I 168 ASP cc_start: 0.7975 (t0) cc_final: 0.7541 (t0) REVERT: I 207 MET cc_start: 0.9014 (mmm) cc_final: 0.8531 (mmm) REVERT: J 24 ASN cc_start: 0.9789 (t0) cc_final: 0.9544 (m110) REVERT: J 54 MET cc_start: 0.6742 (mmt) cc_final: 0.6126 (mmt) REVERT: J 68 LYS cc_start: 0.9283 (tttt) cc_final: 0.8975 (tptt) REVERT: J 69 LYS cc_start: 0.9058 (mttt) cc_final: 0.8675 (mmmt) REVERT: J 82 LYS cc_start: 0.9285 (mttt) cc_final: 0.8967 (tmtt) REVERT: J 194 ASN cc_start: 0.7579 (OUTLIER) cc_final: 0.7142 (t0) REVERT: J 197 GLU cc_start: 0.8672 (pp20) cc_final: 0.8270 (pp20) REVERT: J 201 ASP cc_start: 0.8809 (p0) cc_final: 0.8483 (p0) REVERT: J 203 ILE cc_start: 0.9433 (OUTLIER) cc_final: 0.9063 (tt) REVERT: J 207 MET cc_start: 0.8717 (mmm) cc_final: 0.8005 (mmm) REVERT: J 224 PHE cc_start: 0.8203 (m-80) cc_final: 0.7963 (m-80) REVERT: K 38 PHE cc_start: 0.4592 (m-80) cc_final: 0.3939 (m-80) REVERT: K 68 LYS cc_start: 0.9455 (mttt) cc_final: 0.8953 (pttm) REVERT: K 72 MET cc_start: 0.9211 (mtt) cc_final: 0.8640 (mmt) REVERT: K 76 MET cc_start: 0.9154 (mmm) cc_final: 0.8843 (mmm) REVERT: K 117 ASP cc_start: 0.8959 (m-30) cc_final: 0.8693 (m-30) REVERT: K 125 TYR cc_start: 0.8899 (m-80) cc_final: 0.8620 (m-80) REVERT: K 129 GLU cc_start: 0.8406 (mm-30) cc_final: 0.8150 (mm-30) REVERT: K 132 MET cc_start: 0.8721 (mpp) cc_final: 0.8273 (mpp) REVERT: K 154 MET cc_start: 0.8796 (mmm) cc_final: 0.8405 (mtt) REVERT: K 194 ASN cc_start: 0.8899 (t0) cc_final: 0.8027 (t0) REVERT: K 200 LEU cc_start: 0.9425 (tp) cc_final: 0.9197 (tp) REVERT: K 205 GLN cc_start: 0.9001 (mm110) cc_final: 0.8587 (mm-40) REVERT: K 208 MET cc_start: 0.8655 (mmm) cc_final: 0.7808 (tpp) REVERT: L 27 GLU cc_start: 0.8757 (tp30) cc_final: 0.8498 (tp30) REVERT: L 72 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8626 (mm-30) REVERT: L 112 MET cc_start: 0.8487 (tmm) cc_final: 0.8130 (tmm) REVERT: M 75 LYS cc_start: 0.9612 (pttp) cc_final: 0.9324 (ptpp) REVERT: M 87 TYR cc_start: 0.8713 (OUTLIER) cc_final: 0.7877 (t80) REVERT: M 102 PHE cc_start: 0.8192 (t80) cc_final: 0.7542 (t80) REVERT: M 105 ASP cc_start: 0.9013 (t0) cc_final: 0.8739 (t0) REVERT: N 102 PHE cc_start: 0.8664 (OUTLIER) cc_final: 0.8302 (t80) REVERT: N 109 GLU cc_start: 0.8317 (tp30) cc_final: 0.8104 (tp30) REVERT: N 113 ASN cc_start: 0.8896 (m-40) cc_final: 0.8659 (m-40) REVERT: O 83 ILE cc_start: 0.9234 (mp) cc_final: 0.8771 (pt) REVERT: O 86 ASN cc_start: 0.9229 (m110) cc_final: 0.8696 (p0) REVERT: O 88 PHE cc_start: 0.8756 (t80) cc_final: 0.8551 (t80) REVERT: O 105 ASP cc_start: 0.8422 (t0) cc_final: 0.7044 (t0) REVERT: O 106 ILE cc_start: 0.8575 (mm) cc_final: 0.8165 (mm) REVERT: O 107 ARG cc_start: 0.8779 (ttp-110) cc_final: 0.7625 (ttm-80) REVERT: Q 55 TRP cc_start: 0.8816 (m100) cc_final: 0.8264 (m100) REVERT: Q 60 TYR cc_start: 0.8405 (m-10) cc_final: 0.8103 (m-10) REVERT: Q 74 CYS cc_start: 0.7999 (m) cc_final: 0.7203 (m) REVERT: Q 101 PHE cc_start: 0.9339 (m-80) cc_final: 0.7373 (m-10) REVERT: Q 103 MET cc_start: 0.8153 (tpp) cc_final: 0.7921 (tpp) REVERT: Q 109 GLU cc_start: 0.9149 (mt-10) cc_final: 0.8861 (mm-30) REVERT: Q 125 ASP cc_start: 0.8871 (t0) cc_final: 0.8516 (t0) REVERT: Q 132 GLN cc_start: 0.9499 (mt0) cc_final: 0.9278 (mp10) REVERT: Q 150 ASN cc_start: 0.9338 (m110) cc_final: 0.8846 (p0) REVERT: Q 151 PHE cc_start: 0.8606 (m-80) cc_final: 0.8002 (m-80) REVERT: Q 161 MET cc_start: 0.9467 (tpp) cc_final: 0.8731 (mmt) REVERT: Q 162 GLN cc_start: 0.9447 (mm-40) cc_final: 0.9027 (tt0) REVERT: Q 166 TYR cc_start: 0.8973 (m-80) cc_final: 0.8415 (m-80) REVERT: Q 184 HIS cc_start: 0.9712 (OUTLIER) cc_final: 0.8899 (t70) REVERT: Q 188 MET cc_start: 0.8869 (mmp) cc_final: 0.8514 (mmp) REVERT: Q 200 PHE cc_start: 0.8674 (t80) cc_final: 0.8301 (t80) REVERT: Q 228 THR cc_start: 0.9795 (p) cc_final: 0.9516 (p) REVERT: Q 229 MET cc_start: 0.9493 (mmm) cc_final: 0.9265 (mmm) REVERT: R 31 ARG cc_start: 0.8452 (ptp-110) cc_final: 0.8217 (ptp90) REVERT: R 55 TRP cc_start: 0.8331 (m100) cc_final: 0.8057 (m100) REVERT: R 61 ARG cc_start: 0.8090 (mmp80) cc_final: 0.7669 (mmp80) REVERT: R 84 ARG cc_start: 0.9254 (mtp180) cc_final: 0.9045 (mtp180) REVERT: R 90 GLU cc_start: 0.9128 (mm-30) cc_final: 0.8637 (pp20) REVERT: R 103 MET cc_start: 0.7782 (ptp) cc_final: 0.7228 (ptp) REVERT: R 115 MET cc_start: 0.8259 (mmm) cc_final: 0.7727 (mmm) REVERT: R 155 MET cc_start: 0.9141 (mtm) cc_final: 0.8820 (mmm) REVERT: R 213 PHE cc_start: 0.6537 (m-80) cc_final: 0.6227 (m-80) REVERT: S 33 MET cc_start: 0.8470 (ttt) cc_final: 0.7876 (tpp) REVERT: S 47 GLU cc_start: 0.8930 (pt0) cc_final: 0.8550 (pp20) REVERT: S 49 TYR cc_start: 0.9086 (m-80) cc_final: 0.8209 (m-80) REVERT: S 50 GLN cc_start: 0.8960 (pm20) cc_final: 0.8723 (pm20) REVERT: S 57 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8396 (tp30) REVERT: S 106 ASP cc_start: 0.9264 (t0) cc_final: 0.8917 (t0) REVERT: S 109 GLU cc_start: 0.8836 (mt-10) cc_final: 0.8063 (pt0) REVERT: S 122 TRP cc_start: 0.8558 (m100) cc_final: 0.8213 (m100) REVERT: S 123 LYS cc_start: 0.9530 (mmmt) cc_final: 0.9079 (mmmt) REVERT: S 126 TYR cc_start: 0.8699 (m-80) cc_final: 0.8470 (m-80) REVERT: S 127 HIS cc_start: 0.9274 (t70) cc_final: 0.8417 (t70) REVERT: S 139 TYR cc_start: 0.9287 (t80) cc_final: 0.8938 (t80) REVERT: S 200 PHE cc_start: 0.8518 (m-80) cc_final: 0.8058 (m-80) REVERT: T 58 HIS cc_start: 0.8367 (t70) cc_final: 0.7788 (t-90) REVERT: T 73 ARG cc_start: 0.8983 (mmm160) cc_final: 0.8172 (tpt90) REVERT: T 92 HIS cc_start: 0.7981 (m-70) cc_final: 0.7663 (m90) REVERT: T 100 TYR cc_start: 0.8936 (m-80) cc_final: 0.8690 (m-10) REVERT: T 116 ASP cc_start: 0.9066 (p0) cc_final: 0.8178 (p0) REVERT: T 125 TYR cc_start: 0.8853 (t80) cc_final: 0.8168 (t80) REVERT: T 131 ARG cc_start: 0.9278 (ptp90) cc_final: 0.8851 (pmt170) REVERT: T 135 HIS cc_start: 0.9205 (p90) cc_final: 0.8987 (m-70) REVERT: T 136 TYR cc_start: 0.8653 (m-80) cc_final: 0.8250 (m-80) REVERT: T 151 PHE cc_start: 0.8929 (t80) cc_final: 0.8454 (t80) REVERT: T 155 LYS cc_start: 0.8982 (mmtm) cc_final: 0.8524 (mmmt) REVERT: T 165 ASN cc_start: 0.8515 (t0) cc_final: 0.8206 (m-40) REVERT: T 190 HIS cc_start: 0.9163 (m90) cc_final: 0.8625 (m170) REVERT: T 218 TRP cc_start: 0.7823 (m100) cc_final: 0.6032 (m100) REVERT: U 183 TRP cc_start: 0.8346 (t60) cc_final: 0.7672 (t60) REVERT: U 221 GLU cc_start: 0.9133 (mm-30) cc_final: 0.8727 (mm-30) REVERT: a 10 MET cc_start: 0.7484 (mmp) cc_final: 0.5041 (tmm) REVERT: a 17 LEU cc_start: 0.8469 (tp) cc_final: 0.8029 (mp) REVERT: a 69 GLU cc_start: 0.8902 (mt-10) cc_final: 0.8475 (mm-30) REVERT: a 122 PHE cc_start: 0.8920 (t80) cc_final: 0.8600 (t80) REVERT: a 186 MET cc_start: 0.8091 (pmm) cc_final: 0.7548 (pmm) REVERT: a 298 ARG cc_start: 0.9329 (mmm160) cc_final: 0.9075 (mmm160) REVERT: a 355 MET cc_start: 0.3296 (mpp) cc_final: 0.3070 (mpp) REVERT: a 416 MET cc_start: 0.8756 (mmm) cc_final: 0.8349 (mmm) REVERT: a 422 TRP cc_start: 0.9127 (t60) cc_final: 0.8554 (t60) REVERT: a 439 MET cc_start: 0.8310 (OUTLIER) cc_final: 0.7914 (ppp) REVERT: a 447 ARG cc_start: 0.6330 (ptt-90) cc_final: 0.5422 (mtp-110) REVERT: a 455 LEU cc_start: 0.8697 (mt) cc_final: 0.8277 (tt) REVERT: a 529 LYS cc_start: 0.8641 (pttt) cc_final: 0.8355 (ptpp) REVERT: a 538 MET cc_start: 0.7514 (ptt) cc_final: 0.7198 (ptt) REVERT: a 540 MET cc_start: 0.8737 (ptp) cc_final: 0.8369 (ptp) REVERT: a 551 PHE cc_start: 0.9172 (t80) cc_final: 0.8619 (t80) REVERT: a 579 PHE cc_start: 0.8594 (t80) cc_final: 0.8376 (t80) REVERT: a 594 LYS cc_start: 0.9161 (tptm) cc_final: 0.8653 (tptm) REVERT: a 645 MET cc_start: 0.8994 (tpt) cc_final: 0.8477 (mmm) REVERT: a 795 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8227 (mm-30) REVERT: a 828 PHE cc_start: 0.8176 (m-80) cc_final: 0.7647 (m-80) REVERT: b 7 LEU cc_start: 0.8713 (mt) cc_final: 0.8358 (tt) REVERT: b 15 PHE cc_start: 0.9041 (t80) cc_final: 0.8564 (t80) REVERT: b 19 MET cc_start: 0.8058 (mtp) cc_final: 0.7208 (mtp) REVERT: b 41 LEU cc_start: 0.9102 (mt) cc_final: 0.8816 (mm) REVERT: b 48 MET cc_start: 0.8734 (tmm) cc_final: 0.8017 (tmm) REVERT: b 71 ILE cc_start: 0.8950 (OUTLIER) cc_final: 0.8600 (mp) REVERT: b 103 TYR cc_start: 0.8950 (m-10) cc_final: 0.8286 (m-80) REVERT: b 128 HIS cc_start: 0.7809 (m-70) cc_final: 0.7542 (m-70) REVERT: b 135 TYR cc_start: 0.8549 (m-10) cc_final: 0.8100 (m-80) REVERT: c 266 GLN cc_start: 0.8326 (tp-100) cc_final: 0.7674 (tt0) REVERT: c 342 HIS cc_start: 0.8611 (m-70) cc_final: 0.8102 (m-70) REVERT: c 373 LYS cc_start: 0.9218 (tmtt) cc_final: 0.8693 (mmtt) REVERT: c 394 GLN cc_start: 0.8310 (tt0) cc_final: 0.7385 (tt0) REVERT: c 396 GLN cc_start: 0.9064 (tt0) cc_final: 0.8373 (tt0) REVERT: c 421 MET cc_start: 0.8662 (mtt) cc_final: 0.8168 (mtt) REVERT: c 439 MET cc_start: 0.9483 (tpp) cc_final: 0.8937 (mmm) REVERT: c 450 ASP cc_start: 0.8153 (t0) cc_final: 0.7873 (t0) REVERT: d 16 LEU cc_start: 0.8951 (mt) cc_final: 0.8599 (mp) REVERT: d 39 CYS cc_start: 0.7635 (m) cc_final: 0.4010 (m) REVERT: d 44 ASP cc_start: 0.8873 (m-30) cc_final: 0.7958 (m-30) REVERT: d 46 LYS cc_start: 0.9423 (tttt) cc_final: 0.8957 (tptt) REVERT: d 48 HIS cc_start: 0.8356 (m90) cc_final: 0.7719 (m-70) REVERT: d 72 ASP cc_start: 0.8953 (m-30) cc_final: 0.8491 (p0) REVERT: d 73 LYS cc_start: 0.9508 (mmmt) cc_final: 0.8696 (tppt) REVERT: d 76 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8414 (mt-10) REVERT: d 98 ASP cc_start: 0.8564 (m-30) cc_final: 0.8074 (m-30) REVERT: d 209 CYS cc_start: 0.8695 (m) cc_final: 0.8391 (m) REVERT: d 243 HIS cc_start: 0.8488 (m170) cc_final: 0.8251 (m-70) REVERT: d 279 GLU cc_start: 0.7994 (tm-30) cc_final: 0.7790 (tm-30) REVERT: d 295 PHE cc_start: 0.9414 (m-10) cc_final: 0.9129 (m-10) REVERT: d 300 LYS cc_start: 0.9211 (tttt) cc_final: 0.8926 (ttmm) REVERT: e 19 LEU cc_start: 0.8821 (mm) cc_final: 0.8469 (mm) REVERT: f 59 TYR cc_start: 0.7712 (m-10) cc_final: 0.7439 (m-10) REVERT: f 61 LEU cc_start: 0.9507 (mt) cc_final: 0.9152 (tp) REVERT: f 67 TYR cc_start: 0.7582 (t80) cc_final: 0.6999 (t80) REVERT: f 68 ASN cc_start: 0.8888 (p0) cc_final: 0.8383 (p0) REVERT: g 9 GLU cc_start: 0.9162 (pm20) cc_final: 0.8628 (pt0) REVERT: g 44 MET cc_start: 0.9304 (mmm) cc_final: 0.9060 (mmm) REVERT: g 47 MET cc_start: 0.8343 (mmp) cc_final: 0.7779 (mmp) REVERT: g 68 TYR cc_start: 0.8497 (m-10) cc_final: 0.7834 (m-80) REVERT: g 90 PHE cc_start: 0.9207 (m-80) cc_final: 0.8742 (t80) REVERT: g 92 GLN cc_start: 0.8765 (mm-40) cc_final: 0.8541 (mm-40) REVERT: g 110 ILE cc_start: 0.8977 (mt) cc_final: 0.8571 (tt) REVERT: g 136 ILE cc_start: 0.8915 (mt) cc_final: 0.8666 (mt) REVERT: h 13 PHE cc_start: 0.9164 (t80) cc_final: 0.8763 (t80) REVERT: h 17 MET cc_start: 0.9268 (mmp) cc_final: 0.8930 (mmp) REVERT: h 53 MET cc_start: 0.6884 (mmm) cc_final: 0.5901 (ttt) REVERT: h 61 MET cc_start: 0.8856 (ptm) cc_final: 0.8325 (ptp) REVERT: h 139 GLU cc_start: 0.8781 (tp30) cc_final: 0.8363 (mm-30) REVERT: i 23 MET cc_start: 0.8898 (tmm) cc_final: 0.8690 (tmm) REVERT: i 53 MET cc_start: 0.9063 (mmp) cc_final: 0.7896 (tpt) REVERT: i 131 MET cc_start: 0.8711 (ttp) cc_final: 0.8306 (ttp) REVERT: i 144 TYR cc_start: 0.8929 (m-80) cc_final: 0.8299 (m-80) REVERT: i 155 LYS cc_start: 0.8525 (mttt) cc_final: 0.8156 (mtpp) REVERT: j 54 LYS cc_start: 0.8678 (mttt) cc_final: 0.7922 (mtpp) REVERT: j 82 ASP cc_start: 0.8230 (t70) cc_final: 0.7784 (t0) REVERT: k 17 MET cc_start: 0.8784 (mmp) cc_final: 0.8575 (ttt) REVERT: k 54 LYS cc_start: 0.8422 (mttt) cc_final: 0.7933 (mmtp) REVERT: k 126 ARG cc_start: 0.8526 (mtp85) cc_final: 0.8167 (mtp180) REVERT: k 144 TYR cc_start: 0.8623 (m-80) cc_final: 0.8108 (m-80) REVERT: l 48 ARG cc_start: 0.7921 (mpt180) cc_final: 0.7672 (mpp80) REVERT: l 54 LYS cc_start: 0.9042 (mttt) cc_final: 0.8761 (ttpt) REVERT: l 90 PHE cc_start: 0.8554 (m-80) cc_final: 0.8183 (m-80) REVERT: l 91 LEU cc_start: 0.8656 (mt) cc_final: 0.8422 (mt) REVERT: m 13 PHE cc_start: 0.8873 (t80) cc_final: 0.8457 (t80) REVERT: n 54 LYS cc_start: 0.7888 (mmtt) cc_final: 0.7606 (mmtt) REVERT: n 90 PHE cc_start: 0.9111 (m-80) cc_final: 0.8326 (t80) REVERT: n 108 PHE cc_start: 0.7965 (t80) cc_final: 0.7652 (m-80) REVERT: n 126 ARG cc_start: 0.8662 (ttm-80) cc_final: 0.8344 (mmm-85) REVERT: o 48 ARG cc_start: 0.8069 (mmm-85) cc_final: 0.7797 (mmm-85) REVERT: o 53 MET cc_start: 0.8755 (mmm) cc_final: 0.7939 (tmm) REVERT: o 54 LYS cc_start: 0.8467 (mttt) cc_final: 0.7677 (mmtt) REVERT: o 87 TYR cc_start: 0.8466 (t80) cc_final: 0.7904 (t80) REVERT: o 90 PHE cc_start: 0.8261 (m-80) cc_final: 0.7981 (m-80) REVERT: o 93 LEU cc_start: 0.9220 (tp) cc_final: 0.8980 (tt) REVERT: o 131 MET cc_start: 0.9264 (tmm) cc_final: 0.8897 (tmt) REVERT: p 302 GLU cc_start: 0.7618 (mm-30) cc_final: 0.6618 (tp30) REVERT: p 304 SER cc_start: 0.9380 (p) cc_final: 0.8962 (t) REVERT: p 308 ASN cc_start: 0.9118 (OUTLIER) cc_final: 0.8708 (t0) REVERT: p 327 ASN cc_start: 0.9126 (m-40) cc_final: 0.8898 (m110) REVERT: p 330 ASN cc_start: 0.8449 (m110) cc_final: 0.7845 (m110) outliers start: 258 outliers final: 212 residues processed: 2494 average time/residue: 0.6805 time to fit residues: 2894.0918 Evaluate side-chains 2555 residues out of total 7694 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 2319 time to evaluate : 6.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 VAL Chi-restraints excluded: chain A residue 127 LEU Chi-restraints excluded: chain A residue 136 ILE Chi-restraints excluded: chain A residue 140 ASN Chi-restraints excluded: chain A residue 160 SER Chi-restraints excluded: chain A residue 189 ASP Chi-restraints excluded: chain A residue 240 CYS Chi-restraints excluded: chain A residue 246 THR Chi-restraints excluded: chain A residue 264 SER Chi-restraints excluded: chain A residue 309 THR Chi-restraints excluded: chain A residue 324 GLU Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 392 VAL Chi-restraints excluded: chain A residue 429 VAL Chi-restraints excluded: chain A residue 448 VAL Chi-restraints excluded: chain A residue 458 MET Chi-restraints excluded: chain B residue 39 MET Chi-restraints excluded: chain B residue 139 LYS Chi-restraints excluded: chain B residue 168 LEU Chi-restraints excluded: chain B residue 173 ARG Chi-restraints excluded: chain B residue 229 THR Chi-restraints excluded: chain B residue 233 VAL Chi-restraints excluded: chain B residue 263 LEU Chi-restraints excluded: chain B residue 271 VAL Chi-restraints excluded: chain B residue 298 VAL Chi-restraints excluded: chain B residue 318 MET Chi-restraints excluded: chain B residue 327 ILE Chi-restraints excluded: chain B residue 335 GLU Chi-restraints excluded: chain B residue 346 MET Chi-restraints excluded: chain B residue 371 ASP Chi-restraints excluded: chain B residue 513 LYS Chi-restraints excluded: chain B residue 541 LEU Chi-restraints excluded: chain C residue 74 SER Chi-restraints excluded: chain C residue 90 LEU Chi-restraints excluded: chain C residue 193 GLU Chi-restraints excluded: chain C residue 206 VAL Chi-restraints excluded: chain C residue 248 ILE Chi-restraints excluded: chain C residue 262 SER Chi-restraints excluded: chain C residue 295 THR Chi-restraints excluded: chain C residue 303 GLU Chi-restraints excluded: chain C residue 419 ASP Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 501 LEU Chi-restraints excluded: chain D residue 39 TYR Chi-restraints excluded: chain D residue 49 THR Chi-restraints excluded: chain D residue 92 SER Chi-restraints excluded: chain D residue 110 THR Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 126 ASP Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 202 ILE Chi-restraints excluded: chain D residue 272 ILE Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 302 SER Chi-restraints excluded: chain D residue 380 ASP Chi-restraints excluded: chain D residue 411 THR Chi-restraints excluded: chain D residue 417 ASP Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 149 ASP Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 164 ILE Chi-restraints excluded: chain E residue 170 ILE Chi-restraints excluded: chain E residue 236 VAL Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 293 VAL Chi-restraints excluded: chain E residue 302 SER Chi-restraints excluded: chain E residue 317 VAL Chi-restraints excluded: chain E residue 374 GLU Chi-restraints excluded: chain E residue 380 ASP Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 118 ILE Chi-restraints excluded: chain F residue 124 SER Chi-restraints excluded: chain F residue 140 ASP Chi-restraints excluded: chain F residue 197 LEU Chi-restraints excluded: chain F residue 356 MET Chi-restraints excluded: chain F residue 383 LEU Chi-restraints excluded: chain F residue 423 TYR Chi-restraints excluded: chain F residue 455 LEU Chi-restraints excluded: chain G residue 6 LEU Chi-restraints excluded: chain G residue 42 ASP Chi-restraints excluded: chain G residue 180 GLU Chi-restraints excluded: chain G residue 276 PHE Chi-restraints excluded: chain G residue 291 PHE Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain H residue 81 THR Chi-restraints excluded: chain H residue 104 VAL Chi-restraints excluded: chain H residue 158 LEU Chi-restraints excluded: chain H residue 193 GLU Chi-restraints excluded: chain H residue 210 LYS Chi-restraints excluded: chain I residue 29 GLU Chi-restraints excluded: chain I residue 31 ASP Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 172 TYR Chi-restraints excluded: chain I residue 187 ASP Chi-restraints excluded: chain I residue 195 THR Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 63 GLN Chi-restraints excluded: chain J residue 193 SER Chi-restraints excluded: chain J residue 194 ASN Chi-restraints excluded: chain J residue 196 LEU Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain K residue 94 LEU Chi-restraints excluded: chain K residue 115 LEU Chi-restraints excluded: chain K residue 176 ASP Chi-restraints excluded: chain K residue 195 THR Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 221 ASN Chi-restraints excluded: chain L residue 37 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 85 ILE Chi-restraints excluded: chain M residue 29 LYS Chi-restraints excluded: chain M residue 87 TYR Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 99 LEU Chi-restraints excluded: chain N residue 66 HIS Chi-restraints excluded: chain N residue 102 PHE Chi-restraints excluded: chain N residue 110 ILE Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 146 THR Chi-restraints excluded: chain Q residue 159 LEU Chi-restraints excluded: chain Q residue 184 HIS Chi-restraints excluded: chain R residue 86 LEU Chi-restraints excluded: chain R residue 168 ILE Chi-restraints excluded: chain R residue 256 THR Chi-restraints excluded: chain S residue 14 THR Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 172 ASN Chi-restraints excluded: chain S residue 216 ILE Chi-restraints excluded: chain T residue 61 LEU Chi-restraints excluded: chain T residue 62 LEU Chi-restraints excluded: chain T residue 99 LEU Chi-restraints excluded: chain T residue 130 PHE Chi-restraints excluded: chain T residue 215 LEU Chi-restraints excluded: chain U residue 164 ILE Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain a residue 85 ASN Chi-restraints excluded: chain a residue 127 GLU Chi-restraints excluded: chain a residue 401 PHE Chi-restraints excluded: chain a residue 439 MET Chi-restraints excluded: chain a residue 479 TRP Chi-restraints excluded: chain a residue 490 TRP Chi-restraints excluded: chain a residue 531 THR Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 582 SER Chi-restraints excluded: chain a residue 586 TYR Chi-restraints excluded: chain a residue 590 LEU Chi-restraints excluded: chain a residue 616 MET Chi-restraints excluded: chain a residue 652 LEU Chi-restraints excluded: chain a residue 742 LEU Chi-restraints excluded: chain a residue 776 LEU Chi-restraints excluded: chain b residue 11 ILE Chi-restraints excluded: chain b residue 69 ILE Chi-restraints excluded: chain b residue 71 ILE Chi-restraints excluded: chain b residue 105 ILE Chi-restraints excluded: chain b residue 113 ASN Chi-restraints excluded: chain b residue 118 PHE Chi-restraints excluded: chain b residue 121 THR Chi-restraints excluded: chain b residue 136 SER Chi-restraints excluded: chain c residue 356 THR Chi-restraints excluded: chain c residue 416 SER Chi-restraints excluded: chain d residue 11 VAL Chi-restraints excluded: chain d residue 32 ASP Chi-restraints excluded: chain d residue 53 ASP Chi-restraints excluded: chain d residue 103 SER Chi-restraints excluded: chain d residue 114 THR Chi-restraints excluded: chain d residue 126 VAL Chi-restraints excluded: chain d residue 146 THR Chi-restraints excluded: chain d residue 222 ILE Chi-restraints excluded: chain d residue 224 THR Chi-restraints excluded: chain d residue 237 ARG Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 344 ILE Chi-restraints excluded: chain e residue 15 THR Chi-restraints excluded: chain e residue 53 LEU Chi-restraints excluded: chain f residue 21 TRP Chi-restraints excluded: chain f residue 39 VAL Chi-restraints excluded: chain f residue 40 LEU Chi-restraints excluded: chain f residue 44 VAL Chi-restraints excluded: chain f residue 58 ILE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 146 LEU Chi-restraints excluded: chain g residue 147 ILE Chi-restraints excluded: chain h residue 24 VAL Chi-restraints excluded: chain i residue 16 VAL Chi-restraints excluded: chain i residue 59 VAL Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 65 ILE Chi-restraints excluded: chain i residue 70 LEU Chi-restraints excluded: chain j residue 28 MET Chi-restraints excluded: chain j residue 85 THR Chi-restraints excluded: chain j residue 133 LEU Chi-restraints excluded: chain j residue 148 VAL Chi-restraints excluded: chain j residue 151 ILE Chi-restraints excluded: chain k residue 9 GLU Chi-restraints excluded: chain k residue 16 VAL Chi-restraints excluded: chain k residue 46 VAL Chi-restraints excluded: chain k residue 79 SER Chi-restraints excluded: chain k residue 82 ASP Chi-restraints excluded: chain k residue 127 LEU Chi-restraints excluded: chain l residue 20 SER Chi-restraints excluded: chain l residue 37 SER Chi-restraints excluded: chain l residue 59 VAL Chi-restraints excluded: chain l residue 80 LEU Chi-restraints excluded: chain l residue 110 ILE Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain m residue 16 VAL Chi-restraints excluded: chain m residue 20 SER Chi-restraints excluded: chain m residue 32 TYR Chi-restraints excluded: chain m residue 70 LEU Chi-restraints excluded: chain m residue 134 ILE Chi-restraints excluded: chain n residue 16 VAL Chi-restraints excluded: chain n residue 67 ILE Chi-restraints excluded: chain n residue 79 SER Chi-restraints excluded: chain n residue 110 ILE Chi-restraints excluded: chain n residue 118 VAL Chi-restraints excluded: chain n residue 132 ILE Chi-restraints excluded: chain n residue 141 LEU Chi-restraints excluded: chain n residue 143 LEU Chi-restraints excluded: chain n residue 150 LEU Chi-restraints excluded: chain o residue 11 SER Chi-restraints excluded: chain o residue 39 THR Chi-restraints excluded: chain o residue 71 VAL Chi-restraints excluded: chain o residue 102 SER Chi-restraints excluded: chain o residue 127 LEU Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 141 LEU Chi-restraints excluded: chain p residue 291 SER Chi-restraints excluded: chain p residue 306 VAL Chi-restraints excluded: chain p residue 308 ASN Chi-restraints excluded: chain p residue 336 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 899 random chunks: chunk 437 optimal weight: 2.9990 chunk 566 optimal weight: 0.9990 chunk 759 optimal weight: 8.9990 chunk 218 optimal weight: 0.7980 chunk 657 optimal weight: 30.0000 chunk 105 optimal weight: 0.8980 chunk 198 optimal weight: 0.9980 chunk 714 optimal weight: 4.9990 chunk 298 optimal weight: 0.9990 chunk 733 optimal weight: 0.0170 chunk 90 optimal weight: 0.9980 overall best weight: 0.7418 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 242 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 268 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 444 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 543 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 484 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 521 GLN ** C 65 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 205 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 209 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 350 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 421 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 199 HIS ** F 461 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 39 ASN ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 336 HIS ** H 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 126 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 74 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 77 ASN K 78 GLN ** M 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 162 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 131 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 69 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 231 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 534 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 197 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 183 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 226 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 124 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4090 r_free = 0.4090 target = 0.161204 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3327 r_free = 0.3327 target = 0.107682 restraints weight = 142934.356| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3361 r_free = 0.3361 target = 0.109620 restraints weight = 82901.324| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3381 r_free = 0.3381 target = 0.111056 restraints weight = 51051.706| |-----------------------------------------------------------------------------| r_work (final): 0.3321 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7889 moved from start: 0.6628 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 72516 Z= 0.248 Angle : 0.844 20.011 98011 Z= 0.422 Chirality : 0.047 0.336 11109 Planarity : 0.005 0.096 12543 Dihedral : 5.269 104.890 9844 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 22.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 3.12 % Allowed : 28.03 % Favored : 68.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.30 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.37 (0.09), residues: 8999 helix: 0.04 (0.07), residues: 5201 sheet: -0.87 (0.16), residues: 948 loop : -0.21 (0.12), residues: 2850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP G 282 HIS 0.021 0.001 HIS a 802 PHE 0.054 0.002 PHE g 108 TYR 0.059 0.002 TYR Q 232 ARG 0.025 0.001 ARG H 63 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 37555.29 seconds wall clock time: 648 minutes 13.49 seconds (38893.49 seconds total)