Starting phenix.real_space_refine on Tue Mar 26 21:18:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aef_11745/03_2024/7aef_11745.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aef_11745/03_2024/7aef_11745.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aef_11745/03_2024/7aef_11745.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aef_11745/03_2024/7aef_11745.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aef_11745/03_2024/7aef_11745.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7aef_11745/03_2024/7aef_11745.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 372 5.16 5 C 95193 2.51 5 N 24684 2.21 5 O 29286 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 28": "OE1" <-> "OE2" Residue "A TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 121": "NH1" <-> "NH2" Residue "A PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 276": "OE1" <-> "OE2" Residue "A ARG 282": "NH1" <-> "NH2" Residue "A GLU 309": "OE1" <-> "OE2" Residue "A GLU 314": "OE1" <-> "OE2" Residue "A TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 398": "OE1" <-> "OE2" Residue "A ARG 420": "NH1" <-> "NH2" Residue "A PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 28": "OE1" <-> "OE2" Residue "B TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 121": "NH1" <-> "NH2" Residue "B PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 276": "OE1" <-> "OE2" Residue "B GLU 309": "OE1" <-> "OE2" Residue "B GLU 314": "OE1" <-> "OE2" Residue "B TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 367": "OD1" <-> "OD2" Residue "B GLU 398": "OE1" <-> "OE2" Residue "B ARG 420": "NH1" <-> "NH2" Residue "B PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 28": "OE1" <-> "OE2" Residue "C TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 121": "NH1" <-> "NH2" Residue "C PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 276": "OE1" <-> "OE2" Residue "C ARG 282": "NH1" <-> "NH2" Residue "C GLU 309": "OE1" <-> "OE2" Residue "C GLU 314": "OE1" <-> "OE2" Residue "C TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 398": "OE1" <-> "OE2" Residue "C ARG 420": "NH1" <-> "NH2" Residue "C PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 28": "OE1" <-> "OE2" Residue "D TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 121": "NH1" <-> "NH2" Residue "D PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 276": "OE1" <-> "OE2" Residue "D GLU 309": "OE1" <-> "OE2" Residue "D GLU 314": "OE1" <-> "OE2" Residue "D TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 367": "OD1" <-> "OD2" Residue "D GLU 398": "OE1" <-> "OE2" Residue "D ARG 420": "NH1" <-> "NH2" Residue "D PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 28": "OE1" <-> "OE2" Residue "E TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 121": "NH1" <-> "NH2" Residue "E PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 276": "OE1" <-> "OE2" Residue "E ARG 282": "NH1" <-> "NH2" Residue "E GLU 309": "OE1" <-> "OE2" Residue "E GLU 314": "OE1" <-> "OE2" Residue "E TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 398": "OE1" <-> "OE2" Residue "E ARG 420": "NH1" <-> "NH2" Residue "E PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 28": "OE1" <-> "OE2" Residue "F TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 40": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 121": "NH1" <-> "NH2" Residue "F PHE 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 181": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 276": "OE1" <-> "OE2" Residue "F GLU 309": "OE1" <-> "OE2" Residue "F GLU 314": "OE1" <-> "OE2" Residue "F TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 367": "OD1" <-> "OD2" Residue "F GLU 398": "OE1" <-> "OE2" Residue "F ARG 420": "NH1" <-> "NH2" Residue "F PHE 428": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 455": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 457": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 458": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 510": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 514": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 519": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 525": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 30": "OE1" <-> "OE2" Residue "G ASP 89": "OD1" <-> "OD2" Residue "G GLU 92": "OE1" <-> "OE2" Residue "G PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 176": "OD1" <-> "OD2" Residue "G ASP 186": "OD1" <-> "OD2" Residue "G PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 412": "OD1" <-> "OD2" Residue "G PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 536": "OE1" <-> "OE2" Residue "G PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 673": "OE1" <-> "OE2" Residue "G GLU 791": "OE1" <-> "OE2" Residue "G ARG 792": "NH1" <-> "NH2" Residue "G PHE 845": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 30": "OE1" <-> "OE2" Residue "H PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 176": "OD1" <-> "OD2" Residue "H GLU 177": "OE1" <-> "OE2" Residue "H ASP 412": "OD1" <-> "OD2" Residue "H PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 536": "OE1" <-> "OE2" Residue "H PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 30": "OE1" <-> "OE2" Residue "I ASP 89": "OD1" <-> "OD2" Residue "I GLU 92": "OE1" <-> "OE2" Residue "I PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 176": "OD1" <-> "OD2" Residue "I ASP 186": "OD1" <-> "OD2" Residue "I PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 412": "OD1" <-> "OD2" Residue "I PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 536": "OE1" <-> "OE2" Residue "I PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 673": "OE1" <-> "OE2" Residue "I GLU 791": "OE1" <-> "OE2" Residue "I ARG 792": "NH1" <-> "NH2" Residue "J GLU 30": "OE1" <-> "OE2" Residue "J PHE 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 176": "OD1" <-> "OD2" Residue "J GLU 177": "OE1" <-> "OE2" Residue "J ASP 412": "OD1" <-> "OD2" Residue "J PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 536": "OE1" <-> "OE2" Residue "J PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 30": "OE1" <-> "OE2" Residue "K ASP 89": "OD1" <-> "OD2" Residue "K GLU 92": "OE1" <-> "OE2" Residue "K PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 176": "OD1" <-> "OD2" Residue "K ASP 186": "OD1" <-> "OD2" Residue "K PHE 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 214": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 304": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 317": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 412": "OD1" <-> "OD2" Residue "K PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 533": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 536": "OE1" <-> "OE2" Residue "K PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 673": "OE1" <-> "OE2" Residue "K GLU 791": "OE1" <-> "OE2" Residue "K ARG 792": "NH1" <-> "NH2" Residue "L GLU 30": "OE1" <-> "OE2" Residue "L PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 176": "OD1" <-> "OD2" Residue "L GLU 177": "OE1" <-> "OE2" Residue "L ASP 412": "OD1" <-> "OD2" Residue "L PHE 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 536": "OE1" <-> "OE2" Residue "L PHE 628": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 3": "OE1" <-> "OE2" Residue "M GLU 7": "OE1" <-> "OE2" Residue "M TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 21": "OD1" <-> "OD2" Residue "M TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 75": "OD1" <-> "OD2" Residue "M TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 159": "OE1" <-> "OE2" Residue "N GLU 3": "OE1" <-> "OE2" Residue "N GLU 7": "OE1" <-> "OE2" Residue "N TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 21": "OD1" <-> "OD2" Residue "N TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 75": "OD1" <-> "OD2" Residue "N TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 159": "OE1" <-> "OE2" Residue "O GLU 3": "OE1" <-> "OE2" Residue "O GLU 7": "OE1" <-> "OE2" Residue "O TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 21": "OD1" <-> "OD2" Residue "O TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 75": "OD1" <-> "OD2" Residue "O TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 159": "OE1" <-> "OE2" Residue "P GLU 3": "OE1" <-> "OE2" Residue "P GLU 7": "OE1" <-> "OE2" Residue "P TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 21": "OD1" <-> "OD2" Residue "P TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 75": "OD1" <-> "OD2" Residue "P TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 159": "OE1" <-> "OE2" Residue "Q GLU 3": "OE1" <-> "OE2" Residue "Q GLU 7": "OE1" <-> "OE2" Residue "Q TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 21": "OD1" <-> "OD2" Residue "Q TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 75": "OD1" <-> "OD2" Residue "Q TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 159": "OE1" <-> "OE2" Residue "R GLU 3": "OE1" <-> "OE2" Residue "R GLU 7": "OE1" <-> "OE2" Residue "R TYR 14": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 21": "OD1" <-> "OD2" Residue "R TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 75": "OD1" <-> "OD2" Residue "R TYR 104": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 159": "OE1" <-> "OE2" Residue "S ASP 7": "OD1" <-> "OD2" Residue "S PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 7": "OD1" <-> "OD2" Residue "T PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 7": "OD1" <-> "OD2" Residue "U PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V ASP 7": "OD1" <-> "OD2" Residue "V PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ASP 7": "OD1" <-> "OD2" Residue "W PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 7": "OD1" <-> "OD2" Residue "X PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 114": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 15": "OE1" <-> "OE2" Residue "Y PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 37": "OD1" <-> "OD2" Residue "Y PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 15": "OE1" <-> "OE2" Residue "Z PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z ASP 37": "OD1" <-> "OD2" Residue "Z PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 15": "OE1" <-> "OE2" Residue "a PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 37": "OD1" <-> "OD2" Residue "a PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 15": "OE1" <-> "OE2" Residue "b PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 37": "OD1" <-> "OD2" Residue "b PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c GLU 15": "OE1" <-> "OE2" Residue "c PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ASP 37": "OD1" <-> "OD2" Residue "c PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 5": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 15": "OE1" <-> "OE2" Residue "d PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ASP 37": "OD1" <-> "OD2" Residue "d PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d PHE 124": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d TYR 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ASP 249": "OD1" <-> "OD2" Residue "e TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 426": "OE1" <-> "OE2" Residue "e TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ASP 249": "OD1" <-> "OD2" Residue "f TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 426": "OE1" <-> "OE2" Residue "f TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ASP 249": "OD1" <-> "OD2" Residue "g TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g GLU 426": "OE1" <-> "OE2" Residue "g TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ASP 249": "OD1" <-> "OD2" Residue "h TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 426": "OE1" <-> "OE2" Residue "h TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 249": "OD1" <-> "OD2" Residue "i TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 426": "OE1" <-> "OE2" Residue "i TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 113": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 179": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 227": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 246": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 249": "OD1" <-> "OD2" Residue "j TYR 258": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 425": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j GLU 426": "OE1" <-> "OE2" Residue "j TYR 586": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 607": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 609": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 646": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 680": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 685": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k GLU 124": "OE1" <-> "OE2" Residue "l PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 124": "OE1" <-> "OE2" Residue "m PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m GLU 124": "OE1" <-> "OE2" Residue "n PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n GLU 124": "OE1" <-> "OE2" Residue "o PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 124": "OE1" <-> "OE2" Residue "p PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p TYR 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p GLU 124": "OE1" <-> "OE2" Residue "t ASP 15": "OD1" <-> "OD2" Residue "t GLU 29": "OE1" <-> "OE2" Residue "t ASP 30": "OD1" <-> "OD2" Residue "t GLU 40": "OE1" <-> "OE2" Residue "u ASP 15": "OD1" <-> "OD2" Residue "u GLU 29": "OE1" <-> "OE2" Residue "u ASP 30": "OD1" <-> "OD2" Residue "u GLU 40": "OE1" <-> "OE2" Residue "v ASP 15": "OD1" <-> "OD2" Residue "v GLU 29": "OE1" <-> "OE2" Residue "v ASP 30": "OD1" <-> "OD2" Residue "v GLU 40": "OE1" <-> "OE2" Residue "q GLU 26": "OE1" <-> "OE2" Residue "q PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q GLU 159": "OE1" <-> "OE2" Residue "q PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q PHE 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 26": "OE1" <-> "OE2" Residue "r PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r GLU 159": "OE1" <-> "OE2" Residue "r PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r PHE 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 26": "OE1" <-> "OE2" Residue "s PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 127": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 128": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 159": "OE1" <-> "OE2" Residue "s PHE 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 303": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 324": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 348": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s PHE 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.43s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 149535 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "B" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "C" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "D" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "E" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "F" Number of atoms: 4447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 549, 4447 Classifications: {'peptide': 549} Link IDs: {'PTRANS': 21, 'TRANS': 527} Chain: "G" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "H" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "I" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "J" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "K" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "L" Number of atoms: 7762 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1011, 7762 Classifications: {'peptide': 1011} Incomplete info: {'truncation_to_alanine': 103} Link IDs: {'PTRANS': 54, 'TRANS': 956} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 377 Unresolved non-hydrogen angles: 483 Unresolved non-hydrogen dihedrals: 318 Unresolved non-hydrogen chiralities: 33 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 2, 'TYR:plan': 7, 'ASN:plan1': 3, 'TRP:plan': 1, 'ASP:plan': 6, 'PHE:plan': 5, 'GLU:plan': 10, 'ARG:plan': 4} Unresolved non-hydrogen planarities: 205 Chain: "M" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "N" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "O" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "P" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "Q" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "R" Number of atoms: 1849 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1849 Classifications: {'peptide': 225} Link IDs: {'PTRANS': 10, 'TRANS': 214} Chain breaks: 1 Chain: "S" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "T" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "U" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "V" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "W" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "X" Number of atoms: 1074 Number of conformers: 1 Conformer: "" Number of residues, atoms: 133, 1074 Classifications: {'peptide': 133} Link IDs: {'PTRANS': 7, 'TRANS': 125} Chain: "Y" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "Z" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "a" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "b" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "c" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "d" Number of atoms: 1192 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1192 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 7, 'TRANS': 137} Chain: "e" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "f" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "g" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "h" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "i" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "j" Number of atoms: 5057 Number of conformers: 1 Conformer: "" Number of residues, atoms: 655, 5057 Classifications: {'peptide': 655} Incomplete info: {'truncation_to_alanine': 15} Link IDs: {'PCIS': 1, 'PTRANS': 28, 'TRANS': 625} Chain breaks: 1 Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 63 Unresolved non-hydrogen dihedrals: 34 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "k" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "l" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "m" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "n" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "o" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "p" Number of atoms: 1145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1145 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "t" Number of atoms: 324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 324 Classifications: {'peptide': 40} Link IDs: {'TRANS': 39} Chain breaks: 1 Chain: "u" Number of atoms: 324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 324 Classifications: {'peptide': 40} Link IDs: {'TRANS': 39} Chain breaks: 1 Chain: "v" Number of atoms: 324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 324 Classifications: {'peptide': 40} Link IDs: {'TRANS': 39} Chain breaks: 1 Chain: "q" Number of atoms: 4469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 580, 4469 Classifications: {'peptide': 580} Link IDs: {'PTRANS': 19, 'TRANS': 560} Chain: "r" Number of atoms: 4469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 580, 4469 Classifications: {'peptide': 580} Link IDs: {'PTRANS': 19, 'TRANS': 560} Chain: "s" Number of atoms: 4469 Number of conformers: 1 Conformer: "" Number of residues, atoms: 580, 4469 Classifications: {'peptide': 580} Link IDs: {'PTRANS': 19, 'TRANS': 560} Time building chain proxies: 59.35, per 1000 atoms: 0.40 Number of scatterers: 149535 At special positions: 0 Unit cell: (260.7, 247.5, 333.3, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 372 16.00 O 29286 8.00 N 24684 7.00 C 95193 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: 46.35 Conformation dependent library (CDL) restraints added in 19.9 seconds 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 35886 Finding SS restraints... Secondary structure from input PDB file: 615 helices and 207 sheets defined 32.4% alpha, 18.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 12.14 Creating SS restraints... Processing helix chain 'A' and resid 21 through 38 Processing helix chain 'A' and resid 48 through 69 Processing helix chain 'A' and resid 71 through 76 Processing helix chain 'A' and resid 89 through 94 Processing helix chain 'A' and resid 100 through 110 removed outlier: 3.827A pdb=" N ASP A 110 " --> pdb=" O LYS A 106 " (cutoff:3.500A) Processing helix chain 'A' and resid 138 through 143 Processing helix chain 'A' and resid 146 through 148 No H-bonds generated for 'chain 'A' and resid 146 through 148' Processing helix chain 'A' and resid 173 through 187 Processing helix chain 'A' and resid 218 through 235 Processing helix chain 'A' and resid 242 through 249 Processing helix chain 'A' and resid 252 through 257 Processing helix chain 'A' and resid 268 through 275 Processing helix chain 'A' and resid 283 through 292 Processing helix chain 'A' and resid 348 through 370 removed outlier: 3.756A pdb=" N VAL A 352 " --> pdb=" O ASN A 348 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN A 354 " --> pdb=" O VAL A 350 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS A 355 " --> pdb=" O ARG A 351 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ARG A 363 " --> pdb=" O ILE A 359 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU A 364 " --> pdb=" O LEU A 360 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU A 365 " --> pdb=" O ALA A 361 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN A 366 " --> pdb=" O SER A 362 " (cutoff:3.500A) Processing helix chain 'A' and resid 391 through 396 removed outlier: 3.532A pdb=" N PHE A 396 " --> pdb=" O GLN A 393 " (cutoff:3.500A) Processing helix chain 'A' and resid 397 through 401 Processing helix chain 'A' and resid 408 through 411 Processing helix chain 'A' and resid 412 through 441 removed outlier: 4.096A pdb=" N PHE A 428 " --> pdb=" O GLY A 424 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N PHE A 429 " --> pdb=" O TYR A 425 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ILE A 432 " --> pdb=" O PHE A 428 " (cutoff:3.500A) Processing helix chain 'A' and resid 442 through 447 Processing helix chain 'A' and resid 467 through 472 Processing helix chain 'A' and resid 474 through 479 Processing helix chain 'A' and resid 480 through 489 Processing helix chain 'A' and resid 490 through 493 Processing helix chain 'A' and resid 494 through 509 Processing helix chain 'A' and resid 516 through 521 Processing helix chain 'A' and resid 522 through 524 No H-bonds generated for 'chain 'A' and resid 522 through 524' Processing helix chain 'A' and resid 528 through 543 Processing helix chain 'A' and resid 543 through 548 Processing helix chain 'B' and resid 21 through 38 Processing helix chain 'B' and resid 48 through 69 Processing helix chain 'B' and resid 71 through 76 Processing helix chain 'B' and resid 89 through 94 Processing helix chain 'B' and resid 100 through 110 removed outlier: 3.823A pdb=" N ASP B 110 " --> pdb=" O LYS B 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 138 through 143 Processing helix chain 'B' and resid 146 through 148 No H-bonds generated for 'chain 'B' and resid 146 through 148' Processing helix chain 'B' and resid 173 through 187 Processing helix chain 'B' and resid 218 through 235 Processing helix chain 'B' and resid 242 through 249 Processing helix chain 'B' and resid 252 through 257 Processing helix chain 'B' and resid 268 through 275 Processing helix chain 'B' and resid 283 through 292 removed outlier: 3.902A pdb=" N ASN B 288 " --> pdb=" O SER B 284 " (cutoff:3.500A) Processing helix chain 'B' and resid 348 through 370 removed outlier: 4.083A pdb=" N VAL B 352 " --> pdb=" O ASN B 348 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ASP B 353 " --> pdb=" O PRO B 349 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG B 363 " --> pdb=" O ILE B 359 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU B 364 " --> pdb=" O LEU B 360 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU B 368 " --> pdb=" O LEU B 364 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ALA B 370 " --> pdb=" O ASN B 366 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 396 removed outlier: 3.533A pdb=" N PHE B 396 " --> pdb=" O GLN B 393 " (cutoff:3.500A) Processing helix chain 'B' and resid 397 through 401 Processing helix chain 'B' and resid 408 through 411 Processing helix chain 'B' and resid 412 through 441 removed outlier: 4.096A pdb=" N PHE B 428 " --> pdb=" O GLY B 424 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N PHE B 429 " --> pdb=" O TYR B 425 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N ILE B 432 " --> pdb=" O PHE B 428 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N SER B 441 " --> pdb=" O PHE B 437 " (cutoff:3.500A) Processing helix chain 'B' and resid 442 through 447 Processing helix chain 'B' and resid 467 through 472 Processing helix chain 'B' and resid 474 through 479 Processing helix chain 'B' and resid 480 through 489 Processing helix chain 'B' and resid 490 through 493 Processing helix chain 'B' and resid 494 through 509 Processing helix chain 'B' and resid 516 through 521 Processing helix chain 'B' and resid 522 through 524 No H-bonds generated for 'chain 'B' and resid 522 through 524' Processing helix chain 'B' and resid 528 through 543 Processing helix chain 'B' and resid 543 through 548 Processing helix chain 'C' and resid 21 through 38 Processing helix chain 'C' and resid 48 through 69 Processing helix chain 'C' and resid 71 through 76 Processing helix chain 'C' and resid 89 through 94 Processing helix chain 'C' and resid 100 through 110 removed outlier: 3.826A pdb=" N ASP C 110 " --> pdb=" O LYS C 106 " (cutoff:3.500A) Processing helix chain 'C' and resid 138 through 143 Processing helix chain 'C' and resid 146 through 148 No H-bonds generated for 'chain 'C' and resid 146 through 148' Processing helix chain 'C' and resid 173 through 187 Processing helix chain 'C' and resid 218 through 235 Processing helix chain 'C' and resid 242 through 249 Processing helix chain 'C' and resid 252 through 257 Processing helix chain 'C' and resid 268 through 275 Processing helix chain 'C' and resid 283 through 292 Processing helix chain 'C' and resid 348 through 370 removed outlier: 3.758A pdb=" N VAL C 352 " --> pdb=" O ASN C 348 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ASN C 354 " --> pdb=" O VAL C 350 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N HIS C 355 " --> pdb=" O ARG C 351 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N ARG C 363 " --> pdb=" O ILE C 359 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N LEU C 364 " --> pdb=" O LEU C 360 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU C 365 " --> pdb=" O ALA C 361 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN C 366 " --> pdb=" O SER C 362 " (cutoff:3.500A) Processing helix chain 'C' and resid 391 through 396 removed outlier: 3.533A pdb=" N PHE C 396 " --> pdb=" O GLN C 393 " (cutoff:3.500A) Processing helix chain 'C' and resid 397 through 401 Processing helix chain 'C' and resid 408 through 411 Processing helix chain 'C' and resid 412 through 441 removed outlier: 4.096A pdb=" N PHE C 428 " --> pdb=" O GLY C 424 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N PHE C 429 " --> pdb=" O TYR C 425 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ILE C 432 " --> pdb=" O PHE C 428 " (cutoff:3.500A) Processing helix chain 'C' and resid 442 through 447 Processing helix chain 'C' and resid 467 through 472 Processing helix chain 'C' and resid 474 through 479 Processing helix chain 'C' and resid 480 through 489 Processing helix chain 'C' and resid 490 through 493 Processing helix chain 'C' and resid 494 through 509 Processing helix chain 'C' and resid 516 through 521 Processing helix chain 'C' and resid 522 through 524 No H-bonds generated for 'chain 'C' and resid 522 through 524' Processing helix chain 'C' and resid 528 through 543 Processing helix chain 'C' and resid 543 through 548 Processing helix chain 'D' and resid 21 through 38 Processing helix chain 'D' and resid 48 through 69 Processing helix chain 'D' and resid 71 through 76 Processing helix chain 'D' and resid 89 through 94 Processing helix chain 'D' and resid 100 through 110 removed outlier: 3.823A pdb=" N ASP D 110 " --> pdb=" O LYS D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 138 through 143 Processing helix chain 'D' and resid 146 through 148 No H-bonds generated for 'chain 'D' and resid 146 through 148' Processing helix chain 'D' and resid 173 through 187 Processing helix chain 'D' and resid 218 through 235 Processing helix chain 'D' and resid 242 through 249 Processing helix chain 'D' and resid 252 through 257 Processing helix chain 'D' and resid 268 through 275 Processing helix chain 'D' and resid 283 through 292 removed outlier: 3.902A pdb=" N ASN D 288 " --> pdb=" O SER D 284 " (cutoff:3.500A) Processing helix chain 'D' and resid 348 through 370 removed outlier: 4.082A pdb=" N VAL D 352 " --> pdb=" O ASN D 348 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ASP D 353 " --> pdb=" O PRO D 349 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG D 363 " --> pdb=" O ILE D 359 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU D 364 " --> pdb=" O LEU D 360 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU D 368 " --> pdb=" O LEU D 364 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ALA D 370 " --> pdb=" O ASN D 366 " (cutoff:3.500A) Processing helix chain 'D' and resid 391 through 396 removed outlier: 3.532A pdb=" N PHE D 396 " --> pdb=" O GLN D 393 " (cutoff:3.500A) Processing helix chain 'D' and resid 397 through 401 Processing helix chain 'D' and resid 408 through 411 Processing helix chain 'D' and resid 412 through 441 removed outlier: 4.096A pdb=" N PHE D 428 " --> pdb=" O GLY D 424 " (cutoff:3.500A) removed outlier: 4.448A pdb=" N PHE D 429 " --> pdb=" O TYR D 425 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ILE D 432 " --> pdb=" O PHE D 428 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER D 441 " --> pdb=" O PHE D 437 " (cutoff:3.500A) Processing helix chain 'D' and resid 442 through 447 Processing helix chain 'D' and resid 467 through 472 Processing helix chain 'D' and resid 474 through 479 Processing helix chain 'D' and resid 480 through 489 Processing helix chain 'D' and resid 490 through 493 Processing helix chain 'D' and resid 494 through 509 Processing helix chain 'D' and resid 516 through 521 Processing helix chain 'D' and resid 522 through 524 No H-bonds generated for 'chain 'D' and resid 522 through 524' Processing helix chain 'D' and resid 528 through 543 Processing helix chain 'D' and resid 543 through 548 Processing helix chain 'E' and resid 21 through 38 Processing helix chain 'E' and resid 48 through 69 Processing helix chain 'E' and resid 71 through 76 Processing helix chain 'E' and resid 89 through 94 Processing helix chain 'E' and resid 100 through 110 removed outlier: 3.827A pdb=" N ASP E 110 " --> pdb=" O LYS E 106 " (cutoff:3.500A) Processing helix chain 'E' and resid 138 through 143 Processing helix chain 'E' and resid 146 through 148 No H-bonds generated for 'chain 'E' and resid 146 through 148' Processing helix chain 'E' and resid 173 through 187 Processing helix chain 'E' and resid 218 through 235 Processing helix chain 'E' and resid 242 through 249 Processing helix chain 'E' and resid 252 through 257 Processing helix chain 'E' and resid 268 through 275 Processing helix chain 'E' and resid 283 through 292 Processing helix chain 'E' and resid 348 through 370 removed outlier: 3.756A pdb=" N VAL E 352 " --> pdb=" O ASN E 348 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN E 354 " --> pdb=" O VAL E 350 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N HIS E 355 " --> pdb=" O ARG E 351 " (cutoff:3.500A) removed outlier: 4.267A pdb=" N ARG E 363 " --> pdb=" O ILE E 359 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N LEU E 364 " --> pdb=" O LEU E 360 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N GLU E 365 " --> pdb=" O ALA E 361 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASN E 366 " --> pdb=" O SER E 362 " (cutoff:3.500A) Processing helix chain 'E' and resid 391 through 396 removed outlier: 3.532A pdb=" N PHE E 396 " --> pdb=" O GLN E 393 " (cutoff:3.500A) Processing helix chain 'E' and resid 397 through 401 Processing helix chain 'E' and resid 408 through 411 Processing helix chain 'E' and resid 412 through 441 removed outlier: 4.097A pdb=" N PHE E 428 " --> pdb=" O GLY E 424 " (cutoff:3.500A) removed outlier: 4.450A pdb=" N PHE E 429 " --> pdb=" O TYR E 425 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ILE E 432 " --> pdb=" O PHE E 428 " (cutoff:3.500A) Processing helix chain 'E' and resid 442 through 447 Processing helix chain 'E' and resid 467 through 472 Processing helix chain 'E' and resid 474 through 479 Processing helix chain 'E' and resid 480 through 489 Processing helix chain 'E' and resid 490 through 493 Processing helix chain 'E' and resid 494 through 509 Processing helix chain 'E' and resid 516 through 521 Processing helix chain 'E' and resid 522 through 524 No H-bonds generated for 'chain 'E' and resid 522 through 524' Processing helix chain 'E' and resid 528 through 543 Processing helix chain 'E' and resid 543 through 548 Processing helix chain 'F' and resid 21 through 38 Processing helix chain 'F' and resid 48 through 69 Processing helix chain 'F' and resid 71 through 76 Processing helix chain 'F' and resid 89 through 94 Processing helix chain 'F' and resid 100 through 110 removed outlier: 3.823A pdb=" N ASP F 110 " --> pdb=" O LYS F 106 " (cutoff:3.500A) Processing helix chain 'F' and resid 138 through 143 Processing helix chain 'F' and resid 146 through 148 No H-bonds generated for 'chain 'F' and resid 146 through 148' Processing helix chain 'F' and resid 173 through 187 Processing helix chain 'F' and resid 218 through 235 Processing helix chain 'F' and resid 242 through 249 Processing helix chain 'F' and resid 252 through 257 Processing helix chain 'F' and resid 268 through 275 Processing helix chain 'F' and resid 283 through 292 removed outlier: 3.902A pdb=" N ASN F 288 " --> pdb=" O SER F 284 " (cutoff:3.500A) Processing helix chain 'F' and resid 348 through 370 removed outlier: 4.082A pdb=" N VAL F 352 " --> pdb=" O ASN F 348 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ASP F 353 " --> pdb=" O PRO F 349 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG F 363 " --> pdb=" O ILE F 359 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU F 364 " --> pdb=" O LEU F 360 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N LEU F 368 " --> pdb=" O LEU F 364 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ALA F 370 " --> pdb=" O ASN F 366 " (cutoff:3.500A) Processing helix chain 'F' and resid 391 through 396 removed outlier: 3.532A pdb=" N PHE F 396 " --> pdb=" O GLN F 393 " (cutoff:3.500A) Processing helix chain 'F' and resid 397 through 401 Processing helix chain 'F' and resid 408 through 411 Processing helix chain 'F' and resid 412 through 441 removed outlier: 4.096A pdb=" N PHE F 428 " --> pdb=" O GLY F 424 " (cutoff:3.500A) removed outlier: 4.447A pdb=" N PHE F 429 " --> pdb=" O TYR F 425 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ILE F 432 " --> pdb=" O PHE F 428 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER F 441 " --> pdb=" O PHE F 437 " (cutoff:3.500A) Processing helix chain 'F' and resid 442 through 447 Processing helix chain 'F' and resid 467 through 472 Processing helix chain 'F' and resid 474 through 479 Processing helix chain 'F' and resid 480 through 489 Processing helix chain 'F' and resid 490 through 493 Processing helix chain 'F' and resid 494 through 509 Processing helix chain 'F' and resid 516 through 521 Processing helix chain 'F' and resid 522 through 524 No H-bonds generated for 'chain 'F' and resid 522 through 524' Processing helix chain 'F' and resid 528 through 543 Processing helix chain 'F' and resid 543 through 548 Processing helix chain 'G' and resid 20 through 22 No H-bonds generated for 'chain 'G' and resid 20 through 22' Processing helix chain 'G' and resid 28 through 32 Processing helix chain 'G' and resid 38 through 50 Processing helix chain 'G' and resid 68 through 76 removed outlier: 4.157A pdb=" N SER G 73 " --> pdb=" O ASN G 70 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N THR G 74 " --> pdb=" O PHE G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 78 through 83 Processing helix chain 'G' and resid 84 through 88 Processing helix chain 'G' and resid 91 through 105 Processing helix chain 'G' and resid 112 through 125 Processing helix chain 'G' and resid 125 through 133 Processing helix chain 'G' and resid 134 through 147 Processing helix chain 'G' and resid 220 through 224 Processing helix chain 'G' and resid 288 through 292 Processing helix chain 'G' and resid 316 through 323 Processing helix chain 'G' and resid 337 through 341 removed outlier: 3.613A pdb=" N THR G 341 " --> pdb=" O LEU G 338 " (cutoff:3.500A) Processing helix chain 'G' and resid 372 through 377 Processing helix chain 'G' and resid 395 through 404 Processing helix chain 'G' and resid 457 through 462 Processing helix chain 'G' and resid 480 through 485 removed outlier: 3.763A pdb=" N TYR G 485 " --> pdb=" O LEU G 481 " (cutoff:3.500A) Processing helix chain 'G' and resid 499 through 503 Processing helix chain 'G' and resid 557 through 559 No H-bonds generated for 'chain 'G' and resid 557 through 559' Processing helix chain 'G' and resid 560 through 570 Processing helix chain 'G' and resid 577 through 581 Processing helix chain 'G' and resid 748 through 752 removed outlier: 3.553A pdb=" N VAL G 751 " --> pdb=" O PRO G 748 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL G 752 " --> pdb=" O PHE G 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 748 through 752' Processing helix chain 'G' and resid 774 through 778 removed outlier: 3.636A pdb=" N LEU G 777 " --> pdb=" O GLY G 774 " (cutoff:3.500A) Processing helix chain 'G' and resid 813 through 828 removed outlier: 3.650A pdb=" N ARG G 826 " --> pdb=" O SER G 822 " (cutoff:3.500A) Processing helix chain 'G' and resid 833 through 845 Processing helix chain 'G' and resid 890 through 906 removed outlier: 3.936A pdb=" N LEU G 904 " --> pdb=" O PHE G 900 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER G 906 " --> pdb=" O ASN G 902 " (cutoff:3.500A) Processing helix chain 'G' and resid 938 through 955 Proline residue: G 952 - end of helix Processing helix chain 'G' and resid 967 through 977 removed outlier: 3.570A pdb=" N GLN G 971 " --> pdb=" O LEU G 967 " (cutoff:3.500A) Processing helix chain 'H' and resid 20 through 22 No H-bonds generated for 'chain 'H' and resid 20 through 22' Processing helix chain 'H' and resid 28 through 32 Processing helix chain 'H' and resid 38 through 50 Processing helix chain 'H' and resid 68 through 72 Processing helix chain 'H' and resid 78 through 83 Processing helix chain 'H' and resid 84 through 88 Processing helix chain 'H' and resid 91 through 105 Processing helix chain 'H' and resid 112 through 125 Processing helix chain 'H' and resid 125 through 133 Processing helix chain 'H' and resid 134 through 147 Processing helix chain 'H' and resid 220 through 224 Processing helix chain 'H' and resid 288 through 292 Processing helix chain 'H' and resid 316 through 321 Processing helix chain 'H' and resid 337 through 341 Processing helix chain 'H' and resid 372 through 377 Processing helix chain 'H' and resid 395 through 405 Processing helix chain 'H' and resid 457 through 462 Processing helix chain 'H' and resid 482 through 486 Processing helix chain 'H' and resid 499 through 503 Processing helix chain 'H' and resid 557 through 559 No H-bonds generated for 'chain 'H' and resid 557 through 559' Processing helix chain 'H' and resid 560 through 570 Processing helix chain 'H' and resid 577 through 581 Processing helix chain 'H' and resid 748 through 752 removed outlier: 3.619A pdb=" N VAL H 751 " --> pdb=" O PRO H 748 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N VAL H 752 " --> pdb=" O PHE H 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 748 through 752' Processing helix chain 'H' and resid 774 through 778 removed outlier: 3.926A pdb=" N GLU H 778 " --> pdb=" O ASN H 775 " (cutoff:3.500A) Processing helix chain 'H' and resid 813 through 828 removed outlier: 3.609A pdb=" N ARG H 826 " --> pdb=" O SER H 822 " (cutoff:3.500A) Processing helix chain 'H' and resid 833 through 845 Processing helix chain 'H' and resid 890 through 903 Processing helix chain 'H' and resid 938 through 955 Proline residue: H 952 - end of helix Processing helix chain 'H' and resid 967 through 977 removed outlier: 3.565A pdb=" N GLN H 971 " --> pdb=" O LEU H 967 " (cutoff:3.500A) Processing helix chain 'I' and resid 20 through 22 No H-bonds generated for 'chain 'I' and resid 20 through 22' Processing helix chain 'I' and resid 28 through 32 Processing helix chain 'I' and resid 38 through 50 Processing helix chain 'I' and resid 68 through 76 removed outlier: 4.156A pdb=" N SER I 73 " --> pdb=" O ASN I 70 " (cutoff:3.500A) removed outlier: 5.388A pdb=" N THR I 74 " --> pdb=" O PHE I 71 " (cutoff:3.500A) Processing helix chain 'I' and resid 78 through 83 Processing helix chain 'I' and resid 84 through 88 Processing helix chain 'I' and resid 91 through 105 Processing helix chain 'I' and resid 112 through 125 Processing helix chain 'I' and resid 125 through 133 Processing helix chain 'I' and resid 134 through 147 Processing helix chain 'I' and resid 220 through 224 Processing helix chain 'I' and resid 288 through 292 Processing helix chain 'I' and resid 316 through 323 Processing helix chain 'I' and resid 337 through 341 removed outlier: 3.614A pdb=" N THR I 341 " --> pdb=" O LEU I 338 " (cutoff:3.500A) Processing helix chain 'I' and resid 372 through 377 Processing helix chain 'I' and resid 395 through 404 Processing helix chain 'I' and resid 457 through 462 Processing helix chain 'I' and resid 480 through 485 removed outlier: 3.764A pdb=" N TYR I 485 " --> pdb=" O LEU I 481 " (cutoff:3.500A) Processing helix chain 'I' and resid 499 through 503 Processing helix chain 'I' and resid 557 through 559 No H-bonds generated for 'chain 'I' and resid 557 through 559' Processing helix chain 'I' and resid 560 through 570 Processing helix chain 'I' and resid 577 through 581 Processing helix chain 'I' and resid 748 through 752 removed outlier: 3.554A pdb=" N VAL I 751 " --> pdb=" O PRO I 748 " (cutoff:3.500A) removed outlier: 4.325A pdb=" N VAL I 752 " --> pdb=" O PHE I 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 748 through 752' Processing helix chain 'I' and resid 774 through 778 removed outlier: 3.635A pdb=" N LEU I 777 " --> pdb=" O GLY I 774 " (cutoff:3.500A) Processing helix chain 'I' and resid 813 through 828 removed outlier: 3.651A pdb=" N ARG I 826 " --> pdb=" O SER I 822 " (cutoff:3.500A) Processing helix chain 'I' and resid 833 through 845 Processing helix chain 'I' and resid 890 through 906 removed outlier: 3.936A pdb=" N LEU I 904 " --> pdb=" O PHE I 900 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER I 906 " --> pdb=" O ASN I 902 " (cutoff:3.500A) Processing helix chain 'I' and resid 938 through 955 Proline residue: I 952 - end of helix Processing helix chain 'I' and resid 967 through 977 removed outlier: 3.570A pdb=" N GLN I 971 " --> pdb=" O LEU I 967 " (cutoff:3.500A) Processing helix chain 'J' and resid 20 through 22 No H-bonds generated for 'chain 'J' and resid 20 through 22' Processing helix chain 'J' and resid 28 through 32 Processing helix chain 'J' and resid 38 through 50 Processing helix chain 'J' and resid 68 through 72 Processing helix chain 'J' and resid 78 through 83 Processing helix chain 'J' and resid 84 through 88 Processing helix chain 'J' and resid 91 through 105 Processing helix chain 'J' and resid 112 through 125 Processing helix chain 'J' and resid 125 through 133 Processing helix chain 'J' and resid 134 through 147 Processing helix chain 'J' and resid 220 through 224 Processing helix chain 'J' and resid 288 through 292 Processing helix chain 'J' and resid 316 through 321 Processing helix chain 'J' and resid 337 through 341 Processing helix chain 'J' and resid 372 through 377 Processing helix chain 'J' and resid 395 through 405 Processing helix chain 'J' and resid 457 through 462 Processing helix chain 'J' and resid 482 through 486 Processing helix chain 'J' and resid 499 through 503 Processing helix chain 'J' and resid 557 through 559 No H-bonds generated for 'chain 'J' and resid 557 through 559' Processing helix chain 'J' and resid 560 through 570 Processing helix chain 'J' and resid 577 through 581 Processing helix chain 'J' and resid 748 through 752 removed outlier: 3.619A pdb=" N VAL J 751 " --> pdb=" O PRO J 748 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N VAL J 752 " --> pdb=" O PHE J 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 748 through 752' Processing helix chain 'J' and resid 774 through 778 removed outlier: 3.926A pdb=" N GLU J 778 " --> pdb=" O ASN J 775 " (cutoff:3.500A) Processing helix chain 'J' and resid 813 through 828 removed outlier: 3.609A pdb=" N ARG J 826 " --> pdb=" O SER J 822 " (cutoff:3.500A) Processing helix chain 'J' and resid 833 through 845 Processing helix chain 'J' and resid 890 through 903 Processing helix chain 'J' and resid 938 through 955 Proline residue: J 952 - end of helix Processing helix chain 'J' and resid 967 through 977 removed outlier: 3.565A pdb=" N GLN J 971 " --> pdb=" O LEU J 967 " (cutoff:3.500A) Processing helix chain 'K' and resid 20 through 22 No H-bonds generated for 'chain 'K' and resid 20 through 22' Processing helix chain 'K' and resid 28 through 32 Processing helix chain 'K' and resid 38 through 50 Processing helix chain 'K' and resid 68 through 76 removed outlier: 4.157A pdb=" N SER K 73 " --> pdb=" O ASN K 70 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N THR K 74 " --> pdb=" O PHE K 71 " (cutoff:3.500A) Processing helix chain 'K' and resid 78 through 83 Processing helix chain 'K' and resid 84 through 88 Processing helix chain 'K' and resid 91 through 105 Processing helix chain 'K' and resid 112 through 125 Processing helix chain 'K' and resid 125 through 133 Processing helix chain 'K' and resid 134 through 147 Processing helix chain 'K' and resid 220 through 224 Processing helix chain 'K' and resid 288 through 292 Processing helix chain 'K' and resid 316 through 323 Processing helix chain 'K' and resid 337 through 341 removed outlier: 3.614A pdb=" N THR K 341 " --> pdb=" O LEU K 338 " (cutoff:3.500A) Processing helix chain 'K' and resid 372 through 377 Processing helix chain 'K' and resid 395 through 404 Processing helix chain 'K' and resid 457 through 462 Processing helix chain 'K' and resid 480 through 485 removed outlier: 3.762A pdb=" N TYR K 485 " --> pdb=" O LEU K 481 " (cutoff:3.500A) Processing helix chain 'K' and resid 499 through 503 Processing helix chain 'K' and resid 557 through 559 No H-bonds generated for 'chain 'K' and resid 557 through 559' Processing helix chain 'K' and resid 560 through 570 Processing helix chain 'K' and resid 577 through 581 Processing helix chain 'K' and resid 748 through 752 removed outlier: 3.553A pdb=" N VAL K 751 " --> pdb=" O PRO K 748 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N VAL K 752 " --> pdb=" O PHE K 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 748 through 752' Processing helix chain 'K' and resid 774 through 778 removed outlier: 3.635A pdb=" N LEU K 777 " --> pdb=" O GLY K 774 " (cutoff:3.500A) Processing helix chain 'K' and resid 813 through 828 removed outlier: 3.651A pdb=" N ARG K 826 " --> pdb=" O SER K 822 " (cutoff:3.500A) Processing helix chain 'K' and resid 833 through 845 Processing helix chain 'K' and resid 890 through 906 removed outlier: 3.936A pdb=" N LEU K 904 " --> pdb=" O PHE K 900 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N SER K 906 " --> pdb=" O ASN K 902 " (cutoff:3.500A) Processing helix chain 'K' and resid 938 through 955 Proline residue: K 952 - end of helix Processing helix chain 'K' and resid 967 through 977 removed outlier: 3.570A pdb=" N GLN K 971 " --> pdb=" O LEU K 967 " (cutoff:3.500A) Processing helix chain 'L' and resid 20 through 22 No H-bonds generated for 'chain 'L' and resid 20 through 22' Processing helix chain 'L' and resid 28 through 32 Processing helix chain 'L' and resid 38 through 50 Processing helix chain 'L' and resid 68 through 72 Processing helix chain 'L' and resid 78 through 83 Processing helix chain 'L' and resid 84 through 88 Processing helix chain 'L' and resid 91 through 105 Processing helix chain 'L' and resid 112 through 125 Processing helix chain 'L' and resid 125 through 133 Processing helix chain 'L' and resid 134 through 147 Processing helix chain 'L' and resid 220 through 224 Processing helix chain 'L' and resid 288 through 292 Processing helix chain 'L' and resid 316 through 321 Processing helix chain 'L' and resid 337 through 341 Processing helix chain 'L' and resid 372 through 377 Processing helix chain 'L' and resid 395 through 405 Processing helix chain 'L' and resid 457 through 462 Processing helix chain 'L' and resid 482 through 486 Processing helix chain 'L' and resid 499 through 503 Processing helix chain 'L' and resid 557 through 559 No H-bonds generated for 'chain 'L' and resid 557 through 559' Processing helix chain 'L' and resid 560 through 570 Processing helix chain 'L' and resid 577 through 581 Processing helix chain 'L' and resid 748 through 752 removed outlier: 3.619A pdb=" N VAL L 751 " --> pdb=" O PRO L 748 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N VAL L 752 " --> pdb=" O PHE L 749 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 748 through 752' Processing helix chain 'L' and resid 774 through 778 removed outlier: 3.926A pdb=" N GLU L 778 " --> pdb=" O ASN L 775 " (cutoff:3.500A) Processing helix chain 'L' and resid 813 through 828 removed outlier: 3.609A pdb=" N ARG L 826 " --> pdb=" O SER L 822 " (cutoff:3.500A) Processing helix chain 'L' and resid 833 through 845 Processing helix chain 'L' and resid 890 through 903 Processing helix chain 'L' and resid 938 through 955 Proline residue: L 952 - end of helix Processing helix chain 'L' and resid 967 through 977 removed outlier: 3.565A pdb=" N GLN L 971 " --> pdb=" O LEU L 967 " (cutoff:3.500A) Processing helix chain 'M' and resid 90 through 102 Processing helix chain 'M' and resid 157 through 165 removed outlier: 3.663A pdb=" N THR M 162 " --> pdb=" O GLU M 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA M 163 " --> pdb=" O GLU M 159 " (cutoff:3.500A) Processing helix chain 'M' and resid 183 through 193 Processing helix chain 'M' and resid 194 through 196 No H-bonds generated for 'chain 'M' and resid 194 through 196' Processing helix chain 'M' and resid 197 through 205 Processing helix chain 'N' and resid 90 through 102 Processing helix chain 'N' and resid 157 through 165 removed outlier: 3.662A pdb=" N THR N 162 " --> pdb=" O GLU N 158 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ALA N 163 " --> pdb=" O GLU N 159 " (cutoff:3.500A) Processing helix chain 'N' and resid 183 through 193 Processing helix chain 'N' and resid 194 through 196 No H-bonds generated for 'chain 'N' and resid 194 through 196' Processing helix chain 'N' and resid 197 through 205 Processing helix chain 'O' and resid 90 through 102 Processing helix chain 'O' and resid 157 through 165 removed outlier: 3.662A pdb=" N THR O 162 " --> pdb=" O GLU O 158 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ALA O 163 " --> pdb=" O GLU O 159 " (cutoff:3.500A) Processing helix chain 'O' and resid 183 through 193 Processing helix chain 'O' and resid 194 through 196 No H-bonds generated for 'chain 'O' and resid 194 through 196' Processing helix chain 'O' and resid 197 through 205 Processing helix chain 'P' and resid 90 through 102 Processing helix chain 'P' and resid 157 through 165 removed outlier: 3.663A pdb=" N THR P 162 " --> pdb=" O GLU P 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA P 163 " --> pdb=" O GLU P 159 " (cutoff:3.500A) Processing helix chain 'P' and resid 183 through 193 Processing helix chain 'P' and resid 194 through 196 No H-bonds generated for 'chain 'P' and resid 194 through 196' Processing helix chain 'P' and resid 197 through 205 Processing helix chain 'Q' and resid 90 through 102 Processing helix chain 'Q' and resid 157 through 165 removed outlier: 3.662A pdb=" N THR Q 162 " --> pdb=" O GLU Q 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA Q 163 " --> pdb=" O GLU Q 159 " (cutoff:3.500A) Processing helix chain 'Q' and resid 183 through 193 Processing helix chain 'Q' and resid 194 through 196 No H-bonds generated for 'chain 'Q' and resid 194 through 196' Processing helix chain 'Q' and resid 197 through 205 Processing helix chain 'R' and resid 90 through 102 Processing helix chain 'R' and resid 157 through 165 removed outlier: 3.663A pdb=" N THR R 162 " --> pdb=" O GLU R 158 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ALA R 163 " --> pdb=" O GLU R 159 " (cutoff:3.500A) Processing helix chain 'R' and resid 183 through 193 Processing helix chain 'R' and resid 194 through 196 No H-bonds generated for 'chain 'R' and resid 194 through 196' Processing helix chain 'R' and resid 197 through 205 Processing helix chain 'S' and resid 31 through 43 Processing helix chain 'S' and resid 59 through 64 Processing helix chain 'S' and resid 69 through 88 Processing helix chain 'S' and resid 126 through 134 removed outlier: 4.409A pdb=" N LEU S 131 " --> pdb=" O TYR S 127 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N GLU S 132 " --> pdb=" O PRO S 128 " (cutoff:3.500A) Processing helix chain 'T' and resid 31 through 43 Processing helix chain 'T' and resid 59 through 64 Processing helix chain 'T' and resid 69 through 88 Processing helix chain 'T' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU T 131 " --> pdb=" O TYR T 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU T 132 " --> pdb=" O PRO T 128 " (cutoff:3.500A) Processing helix chain 'U' and resid 31 through 43 Processing helix chain 'U' and resid 59 through 64 Processing helix chain 'U' and resid 69 through 88 Processing helix chain 'U' and resid 126 through 134 removed outlier: 4.409A pdb=" N LEU U 131 " --> pdb=" O TYR U 127 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N GLU U 132 " --> pdb=" O PRO U 128 " (cutoff:3.500A) Processing helix chain 'V' and resid 31 through 43 Processing helix chain 'V' and resid 59 through 64 Processing helix chain 'V' and resid 69 through 88 Processing helix chain 'V' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU V 131 " --> pdb=" O TYR V 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU V 132 " --> pdb=" O PRO V 128 " (cutoff:3.500A) Processing helix chain 'W' and resid 31 through 43 Processing helix chain 'W' and resid 59 through 64 Processing helix chain 'W' and resid 69 through 88 Processing helix chain 'W' and resid 126 through 134 removed outlier: 4.409A pdb=" N LEU W 131 " --> pdb=" O TYR W 127 " (cutoff:3.500A) removed outlier: 5.722A pdb=" N GLU W 132 " --> pdb=" O PRO W 128 " (cutoff:3.500A) Processing helix chain 'X' and resid 31 through 43 Processing helix chain 'X' and resid 59 through 64 Processing helix chain 'X' and resid 69 through 88 Processing helix chain 'X' and resid 126 through 134 removed outlier: 4.408A pdb=" N LEU X 131 " --> pdb=" O TYR X 127 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N GLU X 132 " --> pdb=" O PRO X 128 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 26 Processing helix chain 'Y' and resid 74 through 87 removed outlier: 3.507A pdb=" N ALA Y 83 " --> pdb=" O TRP Y 79 " (cutoff:3.500A) Processing helix chain 'Z' and resid 22 through 26 Processing helix chain 'Z' and resid 74 through 87 removed outlier: 3.507A pdb=" N ALA Z 83 " --> pdb=" O TRP Z 79 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 26 Processing helix chain 'a' and resid 74 through 87 removed outlier: 3.507A pdb=" N ALA a 83 " --> pdb=" O TRP a 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 22 through 26 Processing helix chain 'b' and resid 74 through 87 removed outlier: 3.506A pdb=" N ALA b 83 " --> pdb=" O TRP b 79 " (cutoff:3.500A) Processing helix chain 'c' and resid 22 through 26 Processing helix chain 'c' and resid 74 through 87 removed outlier: 3.507A pdb=" N ALA c 83 " --> pdb=" O TRP c 79 " (cutoff:3.500A) Processing helix chain 'd' and resid 22 through 26 Processing helix chain 'd' and resid 74 through 87 removed outlier: 3.507A pdb=" N ALA d 83 " --> pdb=" O TRP d 79 " (cutoff:3.500A) Processing helix chain 'e' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR e 64 " --> pdb=" O LEU e 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR e 65 " --> pdb=" O ASP e 61 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 115 Processing helix chain 'e' and resid 141 through 153 removed outlier: 3.994A pdb=" N LEU e 145 " --> pdb=" O ASN e 141 " (cutoff:3.500A) Processing helix chain 'e' and resid 165 through 169 Processing helix chain 'e' and resid 171 through 190 Processing helix chain 'e' and resid 212 through 221 Processing helix chain 'e' and resid 224 through 229 Processing helix chain 'e' and resid 247 through 251 Processing helix chain 'e' and resid 261 through 274 Processing helix chain 'e' and resid 279 through 287 Processing helix chain 'e' and resid 322 through 360 removed outlier: 3.888A pdb=" N SER e 355 " --> pdb=" O LYS e 351 " (cutoff:3.500A) Processing helix chain 'e' and resid 363 through 379 removed outlier: 3.601A pdb=" N LYS e 367 " --> pdb=" O ASP e 363 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU e 379 " --> pdb=" O ASP e 375 " (cutoff:3.500A) Processing helix chain 'e' and resid 380 through 381 No H-bonds generated for 'chain 'e' and resid 380 through 381' Processing helix chain 'e' and resid 382 through 385 Processing helix chain 'e' and resid 386 through 405 removed outlier: 4.136A pdb=" N ASP e 405 " --> pdb=" O ILE e 401 " (cutoff:3.500A) Processing helix chain 'e' and resid 410 through 418 removed outlier: 5.288A pdb=" N ILE e 416 " --> pdb=" O ASN e 412 " (cutoff:3.500A) Processing helix chain 'e' and resid 420 through 427 removed outlier: 3.742A pdb=" N LYS e 427 " --> pdb=" O ALA e 423 " (cutoff:3.500A) Processing helix chain 'e' and resid 431 through 435 Processing helix chain 'e' and resid 448 through 462 Processing helix chain 'e' and resid 477 through 485 removed outlier: 3.856A pdb=" N GLU e 482 " --> pdb=" O LEU e 478 " (cutoff:3.500A) Proline residue: e 483 - end of helix Processing helix chain 'e' and resid 486 through 497 Processing helix chain 'e' and resid 505 through 520 Processing helix chain 'e' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER e 548 " --> pdb=" O GLU e 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET e 549 " --> pdb=" O GLU e 545 " (cutoff:3.500A) Processing helix chain 'e' and resid 586 through 604 Processing helix chain 'e' and resid 605 through 608 Processing helix chain 'e' and resid 613 through 634 removed outlier: 4.313A pdb=" N ARG e 619 " --> pdb=" O ASN e 615 " (cutoff:3.500A) Processing helix chain 'e' and resid 641 through 644 Processing helix chain 'e' and resid 657 through 664 Processing helix chain 'f' and resid 58 through 66 removed outlier: 4.214A pdb=" N THR f 64 " --> pdb=" O LEU f 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR f 65 " --> pdb=" O ASP f 61 " (cutoff:3.500A) Processing helix chain 'f' and resid 104 through 115 Processing helix chain 'f' and resid 141 through 153 removed outlier: 3.994A pdb=" N LEU f 145 " --> pdb=" O ASN f 141 " (cutoff:3.500A) Processing helix chain 'f' and resid 165 through 169 Processing helix chain 'f' and resid 171 through 190 Processing helix chain 'f' and resid 212 through 221 Processing helix chain 'f' and resid 224 through 229 Processing helix chain 'f' and resid 247 through 251 Processing helix chain 'f' and resid 261 through 274 Processing helix chain 'f' and resid 279 through 287 Processing helix chain 'f' and resid 322 through 360 removed outlier: 3.886A pdb=" N SER f 355 " --> pdb=" O LYS f 351 " (cutoff:3.500A) Processing helix chain 'f' and resid 363 through 379 removed outlier: 3.602A pdb=" N LYS f 367 " --> pdb=" O ASP f 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU f 379 " --> pdb=" O ASP f 375 " (cutoff:3.500A) Processing helix chain 'f' and resid 380 through 381 No H-bonds generated for 'chain 'f' and resid 380 through 381' Processing helix chain 'f' and resid 382 through 385 Processing helix chain 'f' and resid 386 through 405 removed outlier: 4.136A pdb=" N ASP f 405 " --> pdb=" O ILE f 401 " (cutoff:3.500A) Processing helix chain 'f' and resid 410 through 418 removed outlier: 5.288A pdb=" N ILE f 416 " --> pdb=" O ASN f 412 " (cutoff:3.500A) Processing helix chain 'f' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS f 427 " --> pdb=" O ALA f 423 " (cutoff:3.500A) Processing helix chain 'f' and resid 431 through 435 Processing helix chain 'f' and resid 448 through 462 Processing helix chain 'f' and resid 477 through 485 removed outlier: 3.857A pdb=" N GLU f 482 " --> pdb=" O LEU f 478 " (cutoff:3.500A) Proline residue: f 483 - end of helix Processing helix chain 'f' and resid 486 through 497 Processing helix chain 'f' and resid 505 through 520 Processing helix chain 'f' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER f 548 " --> pdb=" O GLU f 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET f 549 " --> pdb=" O GLU f 545 " (cutoff:3.500A) Processing helix chain 'f' and resid 586 through 604 Processing helix chain 'f' and resid 605 through 608 Processing helix chain 'f' and resid 613 through 634 removed outlier: 4.313A pdb=" N ARG f 619 " --> pdb=" O ASN f 615 " (cutoff:3.500A) Processing helix chain 'f' and resid 641 through 644 Processing helix chain 'f' and resid 657 through 664 Processing helix chain 'g' and resid 58 through 66 removed outlier: 4.215A pdb=" N THR g 64 " --> pdb=" O LEU g 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR g 65 " --> pdb=" O ASP g 61 " (cutoff:3.500A) Processing helix chain 'g' and resid 104 through 115 Processing helix chain 'g' and resid 141 through 153 removed outlier: 3.994A pdb=" N LEU g 145 " --> pdb=" O ASN g 141 " (cutoff:3.500A) Processing helix chain 'g' and resid 165 through 169 Processing helix chain 'g' and resid 171 through 190 Processing helix chain 'g' and resid 212 through 221 Processing helix chain 'g' and resid 224 through 229 Processing helix chain 'g' and resid 247 through 251 Processing helix chain 'g' and resid 261 through 274 Processing helix chain 'g' and resid 279 through 287 Processing helix chain 'g' and resid 322 through 360 removed outlier: 3.886A pdb=" N SER g 355 " --> pdb=" O LYS g 351 " (cutoff:3.500A) Processing helix chain 'g' and resid 363 through 379 removed outlier: 3.601A pdb=" N LYS g 367 " --> pdb=" O ASP g 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU g 379 " --> pdb=" O ASP g 375 " (cutoff:3.500A) Processing helix chain 'g' and resid 380 through 381 No H-bonds generated for 'chain 'g' and resid 380 through 381' Processing helix chain 'g' and resid 382 through 385 Processing helix chain 'g' and resid 386 through 405 removed outlier: 4.135A pdb=" N ASP g 405 " --> pdb=" O ILE g 401 " (cutoff:3.500A) Processing helix chain 'g' and resid 410 through 418 removed outlier: 5.288A pdb=" N ILE g 416 " --> pdb=" O ASN g 412 " (cutoff:3.500A) Processing helix chain 'g' and resid 420 through 427 removed outlier: 3.742A pdb=" N LYS g 427 " --> pdb=" O ALA g 423 " (cutoff:3.500A) Processing helix chain 'g' and resid 431 through 435 Processing helix chain 'g' and resid 448 through 462 Processing helix chain 'g' and resid 477 through 485 removed outlier: 3.857A pdb=" N GLU g 482 " --> pdb=" O LEU g 478 " (cutoff:3.500A) Proline residue: g 483 - end of helix Processing helix chain 'g' and resid 486 through 497 Processing helix chain 'g' and resid 505 through 520 Processing helix chain 'g' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER g 548 " --> pdb=" O GLU g 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET g 549 " --> pdb=" O GLU g 545 " (cutoff:3.500A) Processing helix chain 'g' and resid 586 through 604 Processing helix chain 'g' and resid 605 through 608 Processing helix chain 'g' and resid 613 through 634 removed outlier: 4.314A pdb=" N ARG g 619 " --> pdb=" O ASN g 615 " (cutoff:3.500A) Processing helix chain 'g' and resid 641 through 644 Processing helix chain 'g' and resid 657 through 664 Processing helix chain 'h' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR h 64 " --> pdb=" O LEU h 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR h 65 " --> pdb=" O ASP h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 104 through 115 Processing helix chain 'h' and resid 141 through 153 removed outlier: 3.993A pdb=" N LEU h 145 " --> pdb=" O ASN h 141 " (cutoff:3.500A) Processing helix chain 'h' and resid 165 through 169 Processing helix chain 'h' and resid 171 through 190 Processing helix chain 'h' and resid 212 through 221 Processing helix chain 'h' and resid 224 through 229 Processing helix chain 'h' and resid 247 through 251 Processing helix chain 'h' and resid 261 through 274 Processing helix chain 'h' and resid 279 through 287 Processing helix chain 'h' and resid 322 through 360 removed outlier: 3.886A pdb=" N SER h 355 " --> pdb=" O LYS h 351 " (cutoff:3.500A) Processing helix chain 'h' and resid 363 through 379 removed outlier: 3.600A pdb=" N LYS h 367 " --> pdb=" O ASP h 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU h 379 " --> pdb=" O ASP h 375 " (cutoff:3.500A) Processing helix chain 'h' and resid 380 through 381 No H-bonds generated for 'chain 'h' and resid 380 through 381' Processing helix chain 'h' and resid 382 through 385 Processing helix chain 'h' and resid 386 through 405 removed outlier: 4.135A pdb=" N ASP h 405 " --> pdb=" O ILE h 401 " (cutoff:3.500A) Processing helix chain 'h' and resid 410 through 418 removed outlier: 5.289A pdb=" N ILE h 416 " --> pdb=" O ASN h 412 " (cutoff:3.500A) Processing helix chain 'h' and resid 420 through 427 removed outlier: 3.742A pdb=" N LYS h 427 " --> pdb=" O ALA h 423 " (cutoff:3.500A) Processing helix chain 'h' and resid 431 through 435 Processing helix chain 'h' and resid 448 through 462 Processing helix chain 'h' and resid 477 through 485 removed outlier: 3.858A pdb=" N GLU h 482 " --> pdb=" O LEU h 478 " (cutoff:3.500A) Proline residue: h 483 - end of helix Processing helix chain 'h' and resid 486 through 497 Processing helix chain 'h' and resid 505 through 520 Processing helix chain 'h' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER h 548 " --> pdb=" O GLU h 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET h 549 " --> pdb=" O GLU h 545 " (cutoff:3.500A) Processing helix chain 'h' and resid 586 through 604 Processing helix chain 'h' and resid 605 through 608 Processing helix chain 'h' and resid 613 through 634 removed outlier: 4.312A pdb=" N ARG h 619 " --> pdb=" O ASN h 615 " (cutoff:3.500A) Processing helix chain 'h' and resid 641 through 644 Processing helix chain 'h' and resid 657 through 664 Processing helix chain 'i' and resid 58 through 66 removed outlier: 4.217A pdb=" N THR i 64 " --> pdb=" O LEU i 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR i 65 " --> pdb=" O ASP i 61 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 115 Processing helix chain 'i' and resid 141 through 153 removed outlier: 3.994A pdb=" N LEU i 145 " --> pdb=" O ASN i 141 " (cutoff:3.500A) Processing helix chain 'i' and resid 165 through 169 Processing helix chain 'i' and resid 171 through 190 Processing helix chain 'i' and resid 212 through 221 Processing helix chain 'i' and resid 224 through 229 Processing helix chain 'i' and resid 247 through 251 Processing helix chain 'i' and resid 261 through 274 Processing helix chain 'i' and resid 279 through 287 Processing helix chain 'i' and resid 322 through 360 removed outlier: 3.887A pdb=" N SER i 355 " --> pdb=" O LYS i 351 " (cutoff:3.500A) Processing helix chain 'i' and resid 363 through 379 removed outlier: 3.601A pdb=" N LYS i 367 " --> pdb=" O ASP i 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU i 379 " --> pdb=" O ASP i 375 " (cutoff:3.500A) Processing helix chain 'i' and resid 380 through 381 No H-bonds generated for 'chain 'i' and resid 380 through 381' Processing helix chain 'i' and resid 382 through 385 Processing helix chain 'i' and resid 386 through 405 removed outlier: 4.136A pdb=" N ASP i 405 " --> pdb=" O ILE i 401 " (cutoff:3.500A) Processing helix chain 'i' and resid 410 through 418 removed outlier: 5.289A pdb=" N ILE i 416 " --> pdb=" O ASN i 412 " (cutoff:3.500A) Processing helix chain 'i' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS i 427 " --> pdb=" O ALA i 423 " (cutoff:3.500A) Processing helix chain 'i' and resid 431 through 435 Processing helix chain 'i' and resid 448 through 462 Processing helix chain 'i' and resid 477 through 485 removed outlier: 3.858A pdb=" N GLU i 482 " --> pdb=" O LEU i 478 " (cutoff:3.500A) Proline residue: i 483 - end of helix Processing helix chain 'i' and resid 486 through 497 Processing helix chain 'i' and resid 505 through 520 Processing helix chain 'i' and resid 542 through 551 removed outlier: 4.368A pdb=" N SER i 548 " --> pdb=" O GLU i 544 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N MET i 549 " --> pdb=" O GLU i 545 " (cutoff:3.500A) Processing helix chain 'i' and resid 586 through 604 Processing helix chain 'i' and resid 605 through 608 Processing helix chain 'i' and resid 613 through 634 removed outlier: 4.314A pdb=" N ARG i 619 " --> pdb=" O ASN i 615 " (cutoff:3.500A) Processing helix chain 'i' and resid 641 through 644 Processing helix chain 'i' and resid 657 through 664 Processing helix chain 'j' and resid 58 through 66 removed outlier: 4.216A pdb=" N THR j 64 " --> pdb=" O LEU j 60 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N TYR j 65 " --> pdb=" O ASP j 61 " (cutoff:3.500A) Processing helix chain 'j' and resid 104 through 115 Processing helix chain 'j' and resid 141 through 153 removed outlier: 3.994A pdb=" N LEU j 145 " --> pdb=" O ASN j 141 " (cutoff:3.500A) Processing helix chain 'j' and resid 165 through 169 Processing helix chain 'j' and resid 171 through 190 Processing helix chain 'j' and resid 212 through 221 Processing helix chain 'j' and resid 224 through 229 Processing helix chain 'j' and resid 247 through 251 Processing helix chain 'j' and resid 261 through 274 Processing helix chain 'j' and resid 279 through 287 Processing helix chain 'j' and resid 322 through 360 removed outlier: 3.887A pdb=" N SER j 355 " --> pdb=" O LYS j 351 " (cutoff:3.500A) Processing helix chain 'j' and resid 363 through 379 removed outlier: 3.601A pdb=" N LYS j 367 " --> pdb=" O ASP j 363 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU j 379 " --> pdb=" O ASP j 375 " (cutoff:3.500A) Processing helix chain 'j' and resid 380 through 381 No H-bonds generated for 'chain 'j' and resid 380 through 381' Processing helix chain 'j' and resid 382 through 385 Processing helix chain 'j' and resid 386 through 405 removed outlier: 4.135A pdb=" N ASP j 405 " --> pdb=" O ILE j 401 " (cutoff:3.500A) Processing helix chain 'j' and resid 410 through 418 removed outlier: 5.289A pdb=" N ILE j 416 " --> pdb=" O ASN j 412 " (cutoff:3.500A) Processing helix chain 'j' and resid 420 through 427 removed outlier: 3.741A pdb=" N LYS j 427 " --> pdb=" O ALA j 423 " (cutoff:3.500A) Processing helix chain 'j' and resid 431 through 435 Processing helix chain 'j' and resid 448 through 462 Processing helix chain 'j' and resid 477 through 485 removed outlier: 3.858A pdb=" N GLU j 482 " --> pdb=" O LEU j 478 " (cutoff:3.500A) Proline residue: j 483 - end of helix Processing helix chain 'j' and resid 486 through 497 Processing helix chain 'j' and resid 505 through 520 Processing helix chain 'j' and resid 542 through 551 removed outlier: 4.369A pdb=" N SER j 548 " --> pdb=" O GLU j 544 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N MET j 549 " --> pdb=" O GLU j 545 " (cutoff:3.500A) Processing helix chain 'j' and resid 586 through 604 Processing helix chain 'j' and resid 605 through 608 Processing helix chain 'j' and resid 613 through 634 removed outlier: 4.314A pdb=" N ARG j 619 " --> pdb=" O ASN j 615 " (cutoff:3.500A) Processing helix chain 'j' and resid 641 through 644 Processing helix chain 'j' and resid 657 through 664 Processing helix chain 'k' and resid 69 through 76 Processing helix chain 'l' and resid 69 through 76 Processing helix chain 'm' and resid 69 through 76 Processing helix chain 'n' and resid 69 through 76 Processing helix chain 'o' and resid 69 through 76 Processing helix chain 'p' and resid 69 through 76 Processing helix chain 't' and resid 4 through 8 removed outlier: 3.763A pdb=" N GLU t 7 " --> pdb=" O GLU t 4 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU t 8 " --> pdb=" O ILE t 5 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 4 through 8' Processing helix chain 't' and resid 30 through 49 removed outlier: 3.799A pdb=" N LEU t 34 " --> pdb=" O ASP t 30 " (cutoff:3.500A) Processing helix chain 'u' and resid 4 through 8 removed outlier: 3.763A pdb=" N GLU u 7 " --> pdb=" O GLU u 4 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU u 8 " --> pdb=" O ILE u 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 4 through 8' Processing helix chain 'u' and resid 30 through 49 removed outlier: 3.798A pdb=" N LEU u 34 " --> pdb=" O ASP u 30 " (cutoff:3.500A) Processing helix chain 'v' and resid 4 through 8 removed outlier: 3.763A pdb=" N GLU v 7 " --> pdb=" O GLU v 4 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N LEU v 8 " --> pdb=" O ILE v 5 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 4 through 8' Processing helix chain 'v' and resid 30 through 49 removed outlier: 3.800A pdb=" N LEU v 34 " --> pdb=" O ASP v 30 " (cutoff:3.500A) Processing helix chain 'q' and resid 115 through 121 removed outlier: 3.948A pdb=" N LEU q 121 " --> pdb=" O LYS q 118 " (cutoff:3.500A) Processing helix chain 'q' and resid 132 through 143 Processing helix chain 'q' and resid 166 through 177 removed outlier: 3.538A pdb=" N ALA q 177 " --> pdb=" O LEU q 173 " (cutoff:3.500A) Processing helix chain 'q' and resid 220 through 222 No H-bonds generated for 'chain 'q' and resid 220 through 222' Processing helix chain 'q' and resid 255 through 261 removed outlier: 4.034A pdb=" N SER q 261 " --> pdb=" O SER q 257 " (cutoff:3.500A) Processing helix chain 'q' and resid 277 through 294 Processing helix chain 'q' and resid 354 through 359 Processing helix chain 'q' and resid 365 through 370 Processing helix chain 'q' and resid 439 through 441 No H-bonds generated for 'chain 'q' and resid 439 through 441' Processing helix chain 'r' and resid 115 through 121 removed outlier: 3.948A pdb=" N LEU r 121 " --> pdb=" O LYS r 118 " (cutoff:3.500A) Processing helix chain 'r' and resid 132 through 143 Processing helix chain 'r' and resid 166 through 177 removed outlier: 3.538A pdb=" N ALA r 177 " --> pdb=" O LEU r 173 " (cutoff:3.500A) Processing helix chain 'r' and resid 220 through 222 No H-bonds generated for 'chain 'r' and resid 220 through 222' Processing helix chain 'r' and resid 255 through 261 removed outlier: 4.034A pdb=" N SER r 261 " --> pdb=" O SER r 257 " (cutoff:3.500A) Processing helix chain 'r' and resid 277 through 294 Processing helix chain 'r' and resid 354 through 359 Processing helix chain 'r' and resid 365 through 370 Processing helix chain 'r' and resid 439 through 441 No H-bonds generated for 'chain 'r' and resid 439 through 441' Processing helix chain 's' and resid 115 through 121 removed outlier: 3.948A pdb=" N LEU s 121 " --> pdb=" O LYS s 118 " (cutoff:3.500A) Processing helix chain 's' and resid 132 through 143 Processing helix chain 's' and resid 166 through 177 removed outlier: 3.537A pdb=" N ALA s 177 " --> pdb=" O LEU s 173 " (cutoff:3.500A) Processing helix chain 's' and resid 220 through 222 No H-bonds generated for 'chain 's' and resid 220 through 222' Processing helix chain 's' and resid 255 through 261 removed outlier: 4.034A pdb=" N SER s 261 " --> pdb=" O SER s 257 " (cutoff:3.500A) Processing helix chain 's' and resid 277 through 294 Processing helix chain 's' and resid 354 through 359 Processing helix chain 's' and resid 365 through 370 Processing helix chain 's' and resid 439 through 441 No H-bonds generated for 'chain 's' and resid 439 through 441' Processing sheet with id= A, first strand: chain 'A' and resid 150 through 154 Processing sheet with id= B, first strand: chain 'A' and resid 326 through 330 removed outlier: 6.667A pdb=" N ALA A 201 " --> pdb=" O LYS A 327 " (cutoff:3.500A) removed outlier: 7.588A pdb=" N LYS A 329 " --> pdb=" O ALA A 201 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N GLU A 203 " --> pdb=" O LYS A 329 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N GLU A 212 " --> pdb=" O VAL A 299 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N VAL A 299 " --> pdb=" O GLU A 212 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 208 through 212 removed outlier: 6.611A pdb=" N THR A 335 " --> pdb=" O ALA A 209 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N VAL A 211 " --> pdb=" O THR A 335 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ASN A 337 " --> pdb=" O VAL A 211 " (cutoff:3.500A) No H-bonds generated for sheet with id= C Processing sheet with id= D, first strand: chain 'A' and resid 280 through 282 Processing sheet with id= E, first strand: chain 'A' and resid 114 through 121 removed outlier: 6.925A pdb=" N GLU A 164 " --> pdb=" O LYS A 115 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N CYS A 117 " --> pdb=" O LEU A 162 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU A 162 " --> pdb=" O CYS A 117 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ILE A 119 " --> pdb=" O ARG A 160 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ARG A 160 " --> pdb=" O ILE A 119 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ARG A 121 " --> pdb=" O LEU A 158 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N LEU A 158 " --> pdb=" O ARG A 121 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ASP A 193 " --> pdb=" O TYR A 159 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N ILE A 161 " --> pdb=" O ASP A 193 " (cutoff:3.500A) removed outlier: 8.945A pdb=" N ILE A 195 " --> pdb=" O ILE A 161 " (cutoff:3.500A) removed outlier: 12.476A pdb=" N VAL A 163 " --> pdb=" O ILE A 195 " (cutoff:3.500A) removed outlier: 10.031A pdb=" N VAL A 197 " --> pdb=" O VAL A 163 " (cutoff:3.500A) removed outlier: 11.619A pdb=" N THR A 165 " --> pdb=" O VAL A 197 " (cutoff:3.500A) removed outlier: 10.167A pdb=" N LYS A 199 " --> pdb=" O THR A 165 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 150 through 154 Processing sheet with id= G, first strand: chain 'B' and resid 326 through 330 removed outlier: 6.667A pdb=" N ALA B 201 " --> pdb=" O LYS B 327 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N LYS B 329 " --> pdb=" O ALA B 201 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N GLU B 203 " --> pdb=" O LYS B 329 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N GLU B 212 " --> pdb=" O VAL B 299 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N VAL B 299 " --> pdb=" O GLU B 212 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 208 through 212 removed outlier: 6.620A pdb=" N THR B 335 " --> pdb=" O ALA B 209 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N VAL B 211 " --> pdb=" O THR B 335 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ASN B 337 " --> pdb=" O VAL B 211 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N TYR B 338 " --> pdb=" O ILE B 345 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 280 through 282 Processing sheet with id= J, first strand: chain 'B' and resid 114 through 121 removed outlier: 6.926A pdb=" N GLU B 164 " --> pdb=" O LYS B 115 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N CYS B 117 " --> pdb=" O LEU B 162 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU B 162 " --> pdb=" O CYS B 117 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ILE B 119 " --> pdb=" O ARG B 160 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ARG B 160 " --> pdb=" O ILE B 119 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ARG B 121 " --> pdb=" O LEU B 158 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N LEU B 158 " --> pdb=" O ARG B 121 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ASP B 193 " --> pdb=" O TYR B 159 " (cutoff:3.500A) removed outlier: 8.407A pdb=" N ILE B 161 " --> pdb=" O ASP B 193 " (cutoff:3.500A) removed outlier: 8.946A pdb=" N ILE B 195 " --> pdb=" O ILE B 161 " (cutoff:3.500A) removed outlier: 12.474A pdb=" N VAL B 163 " --> pdb=" O ILE B 195 " (cutoff:3.500A) removed outlier: 10.032A pdb=" N VAL B 197 " --> pdb=" O VAL B 163 " (cutoff:3.500A) removed outlier: 11.614A pdb=" N THR B 165 " --> pdb=" O VAL B 197 " (cutoff:3.500A) removed outlier: 10.169A pdb=" N LYS B 199 " --> pdb=" O THR B 165 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'C' and resid 150 through 154 Processing sheet with id= L, first strand: chain 'C' and resid 326 through 330 removed outlier: 6.667A pdb=" N ALA C 201 " --> pdb=" O LYS C 327 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N LYS C 329 " --> pdb=" O ALA C 201 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N GLU C 203 " --> pdb=" O LYS C 329 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N GLU C 212 " --> pdb=" O VAL C 299 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N VAL C 299 " --> pdb=" O GLU C 212 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'C' and resid 208 through 212 removed outlier: 6.612A pdb=" N THR C 335 " --> pdb=" O ALA C 209 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N VAL C 211 " --> pdb=" O THR C 335 " (cutoff:3.500A) removed outlier: 6.168A pdb=" N ASN C 337 " --> pdb=" O VAL C 211 " (cutoff:3.500A) No H-bonds generated for sheet with id= M Processing sheet with id= N, first strand: chain 'C' and resid 280 through 282 Processing sheet with id= O, first strand: chain 'C' and resid 114 through 121 removed outlier: 6.927A pdb=" N GLU C 164 " --> pdb=" O LYS C 115 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N CYS C 117 " --> pdb=" O LEU C 162 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N LEU C 162 " --> pdb=" O CYS C 117 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ILE C 119 " --> pdb=" O ARG C 160 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ARG C 160 " --> pdb=" O ILE C 119 " (cutoff:3.500A) removed outlier: 4.674A pdb=" N ARG C 121 " --> pdb=" O LEU C 158 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N LEU C 158 " --> pdb=" O ARG C 121 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ASP C 193 " --> pdb=" O TYR C 159 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N ILE C 161 " --> pdb=" O ASP C 193 " (cutoff:3.500A) removed outlier: 8.945A pdb=" N ILE C 195 " --> pdb=" O ILE C 161 " (cutoff:3.500A) removed outlier: 12.477A pdb=" N VAL C 163 " --> pdb=" O ILE C 195 " (cutoff:3.500A) removed outlier: 10.031A pdb=" N VAL C 197 " --> pdb=" O VAL C 163 " (cutoff:3.500A) removed outlier: 11.620A pdb=" N THR C 165 " --> pdb=" O VAL C 197 " (cutoff:3.500A) removed outlier: 10.167A pdb=" N LYS C 199 " --> pdb=" O THR C 165 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'D' and resid 150 through 154 Processing sheet with id= Q, first strand: chain 'D' and resid 326 through 330 removed outlier: 6.668A pdb=" N ALA D 201 " --> pdb=" O LYS D 327 " (cutoff:3.500A) removed outlier: 7.591A pdb=" N LYS D 329 " --> pdb=" O ALA D 201 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N GLU D 203 " --> pdb=" O LYS D 329 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N GLU D 212 " --> pdb=" O VAL D 299 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N VAL D 299 " --> pdb=" O GLU D 212 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'D' and resid 208 through 212 removed outlier: 6.619A pdb=" N THR D 335 " --> pdb=" O ALA D 209 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N VAL D 211 " --> pdb=" O THR D 335 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ASN D 337 " --> pdb=" O VAL D 211 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N TYR D 338 " --> pdb=" O ILE D 345 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'D' and resid 280 through 282 Processing sheet with id= T, first strand: chain 'D' and resid 114 through 121 removed outlier: 6.926A pdb=" N GLU D 164 " --> pdb=" O LYS D 115 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N CYS D 117 " --> pdb=" O LEU D 162 " (cutoff:3.500A) removed outlier: 6.672A pdb=" N LEU D 162 " --> pdb=" O CYS D 117 " (cutoff:3.500A) removed outlier: 4.885A pdb=" N ILE D 119 " --> pdb=" O ARG D 160 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N ARG D 160 " --> pdb=" O ILE D 119 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ARG D 121 " --> pdb=" O LEU D 158 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N LEU D 158 " --> pdb=" O ARG D 121 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ASP D 193 " --> pdb=" O TYR D 159 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N ILE D 161 " --> pdb=" O ASP D 193 " (cutoff:3.500A) removed outlier: 8.946A pdb=" N ILE D 195 " --> pdb=" O ILE D 161 " (cutoff:3.500A) removed outlier: 12.474A pdb=" N VAL D 163 " --> pdb=" O ILE D 195 " (cutoff:3.500A) removed outlier: 10.033A pdb=" N VAL D 197 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 11.616A pdb=" N THR D 165 " --> pdb=" O VAL D 197 " (cutoff:3.500A) removed outlier: 10.169A pdb=" N LYS D 199 " --> pdb=" O THR D 165 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'E' and resid 150 through 154 Processing sheet with id= V, first strand: chain 'E' and resid 326 through 330 removed outlier: 6.665A pdb=" N ALA E 201 " --> pdb=" O LYS E 327 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N LYS E 329 " --> pdb=" O ALA E 201 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N GLU E 203 " --> pdb=" O LYS E 329 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N GLU E 212 " --> pdb=" O VAL E 299 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N VAL E 299 " --> pdb=" O GLU E 212 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'E' and resid 208 through 212 removed outlier: 6.611A pdb=" N THR E 335 " --> pdb=" O ALA E 209 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N VAL E 211 " --> pdb=" O THR E 335 " (cutoff:3.500A) removed outlier: 6.167A pdb=" N ASN E 337 " --> pdb=" O VAL E 211 " (cutoff:3.500A) No H-bonds generated for sheet with id= W Processing sheet with id= X, first strand: chain 'E' and resid 280 through 282 Processing sheet with id= Y, first strand: chain 'E' and resid 114 through 121 removed outlier: 6.925A pdb=" N GLU E 164 " --> pdb=" O LYS E 115 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N CYS E 117 " --> pdb=" O LEU E 162 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N LEU E 162 " --> pdb=" O CYS E 117 " (cutoff:3.500A) removed outlier: 4.886A pdb=" N ILE E 119 " --> pdb=" O ARG E 160 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ARG E 160 " --> pdb=" O ILE E 119 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N ARG E 121 " --> pdb=" O LEU E 158 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N LEU E 158 " --> pdb=" O ARG E 121 " (cutoff:3.500A) removed outlier: 7.203A pdb=" N ASP E 193 " --> pdb=" O TYR E 159 " (cutoff:3.500A) removed outlier: 8.406A pdb=" N ILE E 161 " --> pdb=" O ASP E 193 " (cutoff:3.500A) removed outlier: 8.946A pdb=" N ILE E 195 " --> pdb=" O ILE E 161 " (cutoff:3.500A) removed outlier: 12.477A pdb=" N VAL E 163 " --> pdb=" O ILE E 195 " (cutoff:3.500A) removed outlier: 10.032A pdb=" N VAL E 197 " --> pdb=" O VAL E 163 " (cutoff:3.500A) removed outlier: 11.619A pdb=" N THR E 165 " --> pdb=" O VAL E 197 " (cutoff:3.500A) removed outlier: 10.167A pdb=" N LYS E 199 " --> pdb=" O THR E 165 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'F' and resid 150 through 154 Processing sheet with id= AA, first strand: chain 'F' and resid 326 through 330 removed outlier: 6.668A pdb=" N ALA F 201 " --> pdb=" O LYS F 327 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N LYS F 329 " --> pdb=" O ALA F 201 " (cutoff:3.500A) removed outlier: 5.895A pdb=" N GLU F 203 " --> pdb=" O LYS F 329 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N GLU F 212 " --> pdb=" O VAL F 299 " (cutoff:3.500A) removed outlier: 5.567A pdb=" N VAL F 299 " --> pdb=" O GLU F 212 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'F' and resid 208 through 212 removed outlier: 6.619A pdb=" N THR F 335 " --> pdb=" O ALA F 209 " (cutoff:3.500A) removed outlier: 7.653A pdb=" N VAL F 211 " --> pdb=" O THR F 335 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N ASN F 337 " --> pdb=" O VAL F 211 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N TYR F 338 " --> pdb=" O ILE F 345 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'F' and resid 280 through 282 Processing sheet with id= AD, first strand: chain 'F' and resid 114 through 121 removed outlier: 6.926A pdb=" N GLU F 164 " --> pdb=" O LYS F 115 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N CYS F 117 " --> pdb=" O LEU F 162 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N LEU F 162 " --> pdb=" O CYS F 117 " (cutoff:3.500A) removed outlier: 4.887A pdb=" N ILE F 119 " --> pdb=" O ARG F 160 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ARG F 160 " --> pdb=" O ILE F 119 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ARG F 121 " --> pdb=" O LEU F 158 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N LEU F 158 " --> pdb=" O ARG F 121 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N ASP F 193 " --> pdb=" O TYR F 159 " (cutoff:3.500A) removed outlier: 8.408A pdb=" N ILE F 161 " --> pdb=" O ASP F 193 " (cutoff:3.500A) removed outlier: 8.945A pdb=" N ILE F 195 " --> pdb=" O ILE F 161 " (cutoff:3.500A) removed outlier: 12.474A pdb=" N VAL F 163 " --> pdb=" O ILE F 195 " (cutoff:3.500A) removed outlier: 10.033A pdb=" N VAL F 197 " --> pdb=" O VAL F 163 " (cutoff:3.500A) removed outlier: 11.615A pdb=" N THR F 165 " --> pdb=" O VAL F 197 " (cutoff:3.500A) removed outlier: 10.168A pdb=" N LYS F 199 " --> pdb=" O THR F 165 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'G' and resid 180 through 185 removed outlier: 5.594A pdb=" N ASN G 192 " --> pdb=" O GLY G 183 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N SER G 798 " --> pdb=" O GLU G 165 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'G' and resid 172 through 175 Processing sheet with id= AG, first strand: chain 'G' and resid 234 through 239 removed outlier: 6.582A pdb=" N GLY G 652 " --> pdb=" O GLY G 208 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LEU G 210 " --> pdb=" O TYR G 650 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N TYR G 650 " --> pdb=" O LEU G 210 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N SER G 212 " --> pdb=" O GLU G 648 " (cutoff:3.500A) removed outlier: 7.096A pdb=" N GLU G 648 " --> pdb=" O SER G 212 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N TYR G 214 " --> pdb=" O GLY G 646 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N GLY G 646 " --> pdb=" O TYR G 214 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N TRP G 740 " --> pdb=" O LEU G 692 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'G' and resid 623 through 628 removed outlier: 6.261A pdb=" N LEU G 616 " --> pdb=" O VAL G 627 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY G 283 " --> pdb=" O GLU G 619 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N LEU G 386 " --> pdb=" O THR G 329 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU G 328 " --> pdb=" O ILE G 335 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'G' and resid 354 through 361 removed outlier: 3.508A pdb=" N LEU G 357 " --> pdb=" O LEU G 302 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU G 302 " --> pdb=" O LEU G 357 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU G 359 " --> pdb=" O ILE G 300 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASP G 412 " --> pdb=" O THR G 305 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU G 413 " --> pdb=" O ILE G 603 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER G 601 " --> pdb=" O ILE G 415 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL G 417 " --> pdb=" O ALA G 599 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA G 599 " --> pdb=" O VAL G 417 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL G 419 " --> pdb=" O TYR G 597 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR G 597 " --> pdb=" O VAL G 419 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N ILE G 600 " --> pdb=" O VAL G 465 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N VAL G 465 " --> pdb=" O ILE G 600 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N MET G 472 " --> pdb=" O SER G 529 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'G' and resid 426 through 429 Processing sheet with id= AK, first strand: chain 'G' and resid 755 through 760 removed outlier: 7.047A pdb=" N GLN G 667 " --> pdb=" O ILE G 756 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ILE G 758 " --> pdb=" O LEU G 665 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N LEU G 665 " --> pdb=" O ILE G 758 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ALA G 760 " --> pdb=" O THR G 663 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N THR G 663 " --> pdb=" O ALA G 760 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N SER G 722 " --> pdb=" O ILE G 705 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N ILE G 705 " --> pdb=" O SER G 722 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'G' and resid 850 through 854 Processing sheet with id= AM, first strand: chain 'H' and resid 180 through 182 Processing sheet with id= AN, first strand: chain 'H' and resid 173 through 175 Processing sheet with id= AO, first strand: chain 'H' and resid 234 through 239 removed outlier: 6.568A pdb=" N GLY H 652 " --> pdb=" O GLY H 208 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N LEU H 210 " --> pdb=" O TYR H 650 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N TYR H 650 " --> pdb=" O LEU H 210 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER H 212 " --> pdb=" O GLU H 648 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N GLU H 648 " --> pdb=" O SER H 212 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N TYR H 214 " --> pdb=" O GLY H 646 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N GLY H 646 " --> pdb=" O TYR H 214 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N TRP H 740 " --> pdb=" O LEU H 692 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'H' and resid 623 through 628 removed outlier: 6.559A pdb=" N LEU H 616 " --> pdb=" O VAL H 627 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N LEU H 386 " --> pdb=" O THR H 329 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'H' and resid 354 through 361 removed outlier: 6.392A pdb=" N ILE H 600 " --> pdb=" O VAL H 465 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N VAL H 465 " --> pdb=" O ILE H 600 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE H 468 " --> pdb=" O PHE H 533 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'H' and resid 426 through 429 Processing sheet with id= AS, first strand: chain 'H' and resid 755 through 760 removed outlier: 7.034A pdb=" N GLN H 667 " --> pdb=" O ILE H 756 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ILE H 758 " --> pdb=" O LEU H 665 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LEU H 665 " --> pdb=" O ILE H 758 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ALA H 760 " --> pdb=" O THR H 663 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR H 663 " --> pdb=" O ALA H 760 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N SER H 722 " --> pdb=" O ILE H 705 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE H 705 " --> pdb=" O SER H 722 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'H' and resid 850 through 854 Processing sheet with id= AU, first strand: chain 'I' and resid 180 through 185 removed outlier: 5.594A pdb=" N ASN I 192 " --> pdb=" O GLY I 183 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N SER I 798 " --> pdb=" O GLU I 165 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'I' and resid 172 through 175 Processing sheet with id= AW, first strand: chain 'I' and resid 234 through 239 removed outlier: 6.582A pdb=" N GLY I 652 " --> pdb=" O GLY I 208 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N LEU I 210 " --> pdb=" O TYR I 650 " (cutoff:3.500A) removed outlier: 6.694A pdb=" N TYR I 650 " --> pdb=" O LEU I 210 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER I 212 " --> pdb=" O GLU I 648 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N GLU I 648 " --> pdb=" O SER I 212 " (cutoff:3.500A) removed outlier: 5.091A pdb=" N TYR I 214 " --> pdb=" O GLY I 646 " (cutoff:3.500A) removed outlier: 7.278A pdb=" N GLY I 646 " --> pdb=" O TYR I 214 " (cutoff:3.500A) removed outlier: 5.390A pdb=" N TRP I 740 " --> pdb=" O LEU I 692 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'I' and resid 623 through 628 removed outlier: 6.261A pdb=" N LEU I 616 " --> pdb=" O VAL I 627 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY I 283 " --> pdb=" O GLU I 619 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N LEU I 386 " --> pdb=" O THR I 329 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N LEU I 328 " --> pdb=" O ILE I 335 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'I' and resid 354 through 361 removed outlier: 3.508A pdb=" N LEU I 357 " --> pdb=" O LEU I 302 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU I 302 " --> pdb=" O LEU I 357 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU I 359 " --> pdb=" O ILE I 300 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASP I 412 " --> pdb=" O THR I 305 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N LEU I 413 " --> pdb=" O ILE I 603 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N SER I 601 " --> pdb=" O ILE I 415 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL I 417 " --> pdb=" O ALA I 599 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ALA I 599 " --> pdb=" O VAL I 417 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL I 419 " --> pdb=" O TYR I 597 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR I 597 " --> pdb=" O VAL I 419 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N ILE I 600 " --> pdb=" O VAL I 465 " (cutoff:3.500A) removed outlier: 6.055A pdb=" N VAL I 465 " --> pdb=" O ILE I 600 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N MET I 472 " --> pdb=" O SER I 529 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'I' and resid 426 through 429 Processing sheet with id= BA, first strand: chain 'I' and resid 755 through 760 removed outlier: 7.048A pdb=" N GLN I 667 " --> pdb=" O ILE I 756 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N ILE I 758 " --> pdb=" O LEU I 665 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N LEU I 665 " --> pdb=" O ILE I 758 " (cutoff:3.500A) removed outlier: 4.740A pdb=" N ALA I 760 " --> pdb=" O THR I 663 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N THR I 663 " --> pdb=" O ALA I 760 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N SER I 722 " --> pdb=" O ILE I 705 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N ILE I 705 " --> pdb=" O SER I 722 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'I' and resid 850 through 854 Processing sheet with id= BC, first strand: chain 'J' and resid 180 through 182 Processing sheet with id= BD, first strand: chain 'J' and resid 173 through 175 Processing sheet with id= BE, first strand: chain 'J' and resid 234 through 239 removed outlier: 6.568A pdb=" N GLY J 652 " --> pdb=" O GLY J 208 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N LEU J 210 " --> pdb=" O TYR J 650 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N TYR J 650 " --> pdb=" O LEU J 210 " (cutoff:3.500A) removed outlier: 4.545A pdb=" N SER J 212 " --> pdb=" O GLU J 648 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLU J 648 " --> pdb=" O SER J 212 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N TYR J 214 " --> pdb=" O GLY J 646 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N GLY J 646 " --> pdb=" O TYR J 214 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N TRP J 740 " --> pdb=" O LEU J 692 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'J' and resid 623 through 628 removed outlier: 6.560A pdb=" N LEU J 616 " --> pdb=" O VAL J 627 " (cutoff:3.500A) removed outlier: 5.418A pdb=" N LEU J 386 " --> pdb=" O THR J 329 " (cutoff:3.500A) Processing sheet with id= BG, first strand: chain 'J' and resid 354 through 361 removed outlier: 6.392A pdb=" N ILE J 600 " --> pdb=" O VAL J 465 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N VAL J 465 " --> pdb=" O ILE J 600 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE J 468 " --> pdb=" O PHE J 533 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'J' and resid 426 through 429 Processing sheet with id= BI, first strand: chain 'J' and resid 755 through 760 removed outlier: 7.034A pdb=" N GLN J 667 " --> pdb=" O ILE J 756 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N ILE J 758 " --> pdb=" O LEU J 665 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LEU J 665 " --> pdb=" O ILE J 758 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ALA J 760 " --> pdb=" O THR J 663 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR J 663 " --> pdb=" O ALA J 760 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N SER J 722 " --> pdb=" O ILE J 705 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE J 705 " --> pdb=" O SER J 722 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'J' and resid 850 through 854 Processing sheet with id= BK, first strand: chain 'K' and resid 180 through 185 removed outlier: 5.594A pdb=" N ASN K 192 " --> pdb=" O GLY K 183 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N SER K 798 " --> pdb=" O GLU K 165 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'K' and resid 172 through 175 Processing sheet with id= BM, first strand: chain 'K' and resid 234 through 239 removed outlier: 6.580A pdb=" N GLY K 652 " --> pdb=" O GLY K 208 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N LEU K 210 " --> pdb=" O TYR K 650 " (cutoff:3.500A) removed outlier: 6.693A pdb=" N TYR K 650 " --> pdb=" O LEU K 210 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N SER K 212 " --> pdb=" O GLU K 648 " (cutoff:3.500A) removed outlier: 7.097A pdb=" N GLU K 648 " --> pdb=" O SER K 212 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N TYR K 214 " --> pdb=" O GLY K 646 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N GLY K 646 " --> pdb=" O TYR K 214 " (cutoff:3.500A) removed outlier: 5.389A pdb=" N TRP K 740 " --> pdb=" O LEU K 692 " (cutoff:3.500A) Processing sheet with id= BN, first strand: chain 'K' and resid 623 through 628 removed outlier: 6.261A pdb=" N LEU K 616 " --> pdb=" O VAL K 627 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N GLY K 283 " --> pdb=" O GLU K 619 " (cutoff:3.500A) removed outlier: 5.550A pdb=" N LEU K 386 " --> pdb=" O THR K 329 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU K 328 " --> pdb=" O ILE K 335 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'K' and resid 354 through 361 removed outlier: 3.509A pdb=" N LEU K 357 " --> pdb=" O LEU K 302 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LEU K 302 " --> pdb=" O LEU K 357 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU K 359 " --> pdb=" O ILE K 300 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ASP K 412 " --> pdb=" O THR K 305 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N LEU K 413 " --> pdb=" O ILE K 603 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N SER K 601 " --> pdb=" O ILE K 415 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL K 417 " --> pdb=" O ALA K 599 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA K 599 " --> pdb=" O VAL K 417 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL K 419 " --> pdb=" O TYR K 597 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR K 597 " --> pdb=" O VAL K 419 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N ILE K 600 " --> pdb=" O VAL K 465 " (cutoff:3.500A) removed outlier: 6.056A pdb=" N VAL K 465 " --> pdb=" O ILE K 600 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N MET K 472 " --> pdb=" O SER K 529 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'K' and resid 426 through 429 Processing sheet with id= BQ, first strand: chain 'K' and resid 755 through 760 removed outlier: 7.047A pdb=" N GLN K 667 " --> pdb=" O ILE K 756 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N ILE K 758 " --> pdb=" O LEU K 665 " (cutoff:3.500A) removed outlier: 6.489A pdb=" N LEU K 665 " --> pdb=" O ILE K 758 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N ALA K 760 " --> pdb=" O THR K 663 " (cutoff:3.500A) removed outlier: 7.488A pdb=" N THR K 663 " --> pdb=" O ALA K 760 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N SER K 722 " --> pdb=" O ILE K 705 " (cutoff:3.500A) removed outlier: 6.137A pdb=" N ILE K 705 " --> pdb=" O SER K 722 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'K' and resid 850 through 854 Processing sheet with id= BS, first strand: chain 'L' and resid 180 through 182 Processing sheet with id= BT, first strand: chain 'L' and resid 173 through 175 Processing sheet with id= BU, first strand: chain 'L' and resid 234 through 239 removed outlier: 6.568A pdb=" N GLY L 652 " --> pdb=" O GLY L 208 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N LEU L 210 " --> pdb=" O TYR L 650 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N TYR L 650 " --> pdb=" O LEU L 210 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N SER L 212 " --> pdb=" O GLU L 648 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N GLU L 648 " --> pdb=" O SER L 212 " (cutoff:3.500A) removed outlier: 4.528A pdb=" N TYR L 214 " --> pdb=" O GLY L 646 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N GLY L 646 " --> pdb=" O TYR L 214 " (cutoff:3.500A) removed outlier: 5.370A pdb=" N TRP L 740 " --> pdb=" O LEU L 692 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'L' and resid 623 through 628 removed outlier: 6.560A pdb=" N LEU L 616 " --> pdb=" O VAL L 627 " (cutoff:3.500A) removed outlier: 5.420A pdb=" N LEU L 386 " --> pdb=" O THR L 329 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'L' and resid 354 through 361 removed outlier: 6.392A pdb=" N ILE L 600 " --> pdb=" O VAL L 465 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N VAL L 465 " --> pdb=" O ILE L 600 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE L 468 " --> pdb=" O PHE L 533 " (cutoff:3.500A) Processing sheet with id= BX, first strand: chain 'L' and resid 426 through 429 Processing sheet with id= BY, first strand: chain 'L' and resid 755 through 760 removed outlier: 7.034A pdb=" N GLN L 667 " --> pdb=" O ILE L 756 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ILE L 758 " --> pdb=" O LEU L 665 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N LEU L 665 " --> pdb=" O ILE L 758 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N ALA L 760 " --> pdb=" O THR L 663 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR L 663 " --> pdb=" O ALA L 760 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N SER L 722 " --> pdb=" O ILE L 705 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N ILE L 705 " --> pdb=" O SER L 722 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'L' and resid 850 through 854 Processing sheet with id= CA, first strand: chain 'M' and resid 27 through 29 removed outlier: 6.791A pdb=" N LYS M 151 " --> pdb=" O LYS M 128 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N MET M 130 " --> pdb=" O THR M 149 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR M 149 " --> pdb=" O MET M 130 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE M 132 " --> pdb=" O MET M 147 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N MET M 147 " --> pdb=" O ILE M 132 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N TYR M 134 " --> pdb=" O ARG M 145 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ARG M 145 " --> pdb=" O TYR M 134 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE M 70 " --> pdb=" O THR M 150 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N THR M 67 " --> pdb=" O GLN M 40 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'M' and resid 174 through 177 Processing sheet with id= CC, first strand: chain 'M' and resid 43 through 46 removed outlier: 5.661A pdb=" N ASN M 46 " --> pdb=" O PHE M 60 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N PHE M 60 " --> pdb=" O ASN M 46 " (cutoff:3.500A) Processing sheet with id= CD, first strand: chain 'N' and resid 27 through 29 removed outlier: 6.791A pdb=" N LYS N 151 " --> pdb=" O LYS N 128 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N MET N 130 " --> pdb=" O THR N 149 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N THR N 149 " --> pdb=" O MET N 130 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ILE N 132 " --> pdb=" O MET N 147 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N MET N 147 " --> pdb=" O ILE N 132 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N TYR N 134 " --> pdb=" O ARG N 145 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ARG N 145 " --> pdb=" O TYR N 134 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE N 70 " --> pdb=" O THR N 150 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N THR N 67 " --> pdb=" O GLN N 40 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'N' and resid 174 through 177 Processing sheet with id= CF, first strand: chain 'N' and resid 43 through 46 removed outlier: 5.381A pdb=" N ASN N 46 " --> pdb=" O PHE N 60 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N PHE N 60 " --> pdb=" O ASN N 46 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'O' and resid 27 through 29 removed outlier: 6.790A pdb=" N LYS O 151 " --> pdb=" O LYS O 128 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N MET O 130 " --> pdb=" O THR O 149 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N THR O 149 " --> pdb=" O MET O 130 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE O 132 " --> pdb=" O MET O 147 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N MET O 147 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N TYR O 134 " --> pdb=" O ARG O 145 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ARG O 145 " --> pdb=" O TYR O 134 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE O 70 " --> pdb=" O THR O 150 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N THR O 67 " --> pdb=" O GLN O 40 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'O' and resid 174 through 177 Processing sheet with id= CI, first strand: chain 'O' and resid 43 through 46 removed outlier: 5.662A pdb=" N ASN O 46 " --> pdb=" O PHE O 60 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N PHE O 60 " --> pdb=" O ASN O 46 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'P' and resid 27 through 29 removed outlier: 6.790A pdb=" N LYS P 151 " --> pdb=" O LYS P 128 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N MET P 130 " --> pdb=" O THR P 149 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR P 149 " --> pdb=" O MET P 130 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE P 132 " --> pdb=" O MET P 147 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N MET P 147 " --> pdb=" O ILE P 132 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N TYR P 134 " --> pdb=" O ARG P 145 " (cutoff:3.500A) removed outlier: 7.461A pdb=" N ARG P 145 " --> pdb=" O TYR P 134 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE P 70 " --> pdb=" O THR P 150 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N THR P 67 " --> pdb=" O GLN P 40 " (cutoff:3.500A) Processing sheet with id= CK, first strand: chain 'P' and resid 174 through 177 Processing sheet with id= CL, first strand: chain 'P' and resid 43 through 46 removed outlier: 5.381A pdb=" N ASN P 46 " --> pdb=" O PHE P 60 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N PHE P 60 " --> pdb=" O ASN P 46 " (cutoff:3.500A) Processing sheet with id= CM, first strand: chain 'Q' and resid 27 through 29 removed outlier: 6.790A pdb=" N LYS Q 151 " --> pdb=" O LYS Q 128 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N MET Q 130 " --> pdb=" O THR Q 149 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR Q 149 " --> pdb=" O MET Q 130 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE Q 132 " --> pdb=" O MET Q 147 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N MET Q 147 " --> pdb=" O ILE Q 132 " (cutoff:3.500A) removed outlier: 4.965A pdb=" N TYR Q 134 " --> pdb=" O ARG Q 145 " (cutoff:3.500A) removed outlier: 7.463A pdb=" N ARG Q 145 " --> pdb=" O TYR Q 134 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE Q 70 " --> pdb=" O THR Q 150 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N THR Q 67 " --> pdb=" O GLN Q 40 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'Q' and resid 174 through 177 Processing sheet with id= CO, first strand: chain 'Q' and resid 43 through 46 removed outlier: 5.661A pdb=" N ASN Q 46 " --> pdb=" O PHE Q 60 " (cutoff:3.500A) removed outlier: 5.948A pdb=" N PHE Q 60 " --> pdb=" O ASN Q 46 " (cutoff:3.500A) Processing sheet with id= CP, first strand: chain 'R' and resid 27 through 29 removed outlier: 6.791A pdb=" N LYS R 151 " --> pdb=" O LYS R 128 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N MET R 130 " --> pdb=" O THR R 149 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N THR R 149 " --> pdb=" O MET R 130 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ILE R 132 " --> pdb=" O MET R 147 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N MET R 147 " --> pdb=" O ILE R 132 " (cutoff:3.500A) removed outlier: 4.964A pdb=" N TYR R 134 " --> pdb=" O ARG R 145 " (cutoff:3.500A) removed outlier: 7.461A pdb=" N ARG R 145 " --> pdb=" O TYR R 134 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N PHE R 70 " --> pdb=" O THR R 150 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N THR R 67 " --> pdb=" O GLN R 40 " (cutoff:3.500A) Processing sheet with id= CQ, first strand: chain 'R' and resid 174 through 177 Processing sheet with id= CR, first strand: chain 'R' and resid 43 through 46 removed outlier: 5.380A pdb=" N ASN R 46 " --> pdb=" O PHE R 60 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N PHE R 60 " --> pdb=" O ASN R 46 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'S' and resid 11 through 13 Processing sheet with id= CT, first strand: chain 'S' and resid 91 through 99 removed outlier: 6.792A pdb=" N GLN S 113 " --> pdb=" O GLU S 94 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ILE S 96 " --> pdb=" O HIS S 111 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N HIS S 111 " --> pdb=" O ILE S 96 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ILE S 98 " --> pdb=" O LEU S 109 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N LEU S 109 " --> pdb=" O ILE S 98 " (cutoff:3.500A) Processing sheet with id= CU, first strand: chain 'T' and resid 11 through 13 Processing sheet with id= CV, first strand: chain 'T' and resid 91 through 99 removed outlier: 6.792A pdb=" N GLN T 113 " --> pdb=" O GLU T 94 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ILE T 96 " --> pdb=" O HIS T 111 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N HIS T 111 " --> pdb=" O ILE T 96 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ILE T 98 " --> pdb=" O LEU T 109 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N LEU T 109 " --> pdb=" O ILE T 98 " (cutoff:3.500A) Processing sheet with id= CW, first strand: chain 'U' and resid 11 through 13 Processing sheet with id= CX, first strand: chain 'U' and resid 91 through 99 removed outlier: 6.793A pdb=" N GLN U 113 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ILE U 96 " --> pdb=" O HIS U 111 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N HIS U 111 " --> pdb=" O ILE U 96 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ILE U 98 " --> pdb=" O LEU U 109 " (cutoff:3.500A) removed outlier: 6.723A pdb=" N LEU U 109 " --> pdb=" O ILE U 98 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'V' and resid 11 through 13 Processing sheet with id= CZ, first strand: chain 'V' and resid 91 through 99 removed outlier: 6.792A pdb=" N GLN V 113 " --> pdb=" O GLU V 94 " (cutoff:3.500A) removed outlier: 4.464A pdb=" N ILE V 96 " --> pdb=" O HIS V 111 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N HIS V 111 " --> pdb=" O ILE V 96 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE V 98 " --> pdb=" O LEU V 109 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N LEU V 109 " --> pdb=" O ILE V 98 " (cutoff:3.500A) Processing sheet with id= DA, first strand: chain 'W' and resid 11 through 13 Processing sheet with id= DB, first strand: chain 'W' and resid 91 through 99 removed outlier: 6.791A pdb=" N GLN W 113 " --> pdb=" O GLU W 94 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ILE W 96 " --> pdb=" O HIS W 111 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N HIS W 111 " --> pdb=" O ILE W 96 " (cutoff:3.500A) removed outlier: 4.484A pdb=" N ILE W 98 " --> pdb=" O LEU W 109 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N LEU W 109 " --> pdb=" O ILE W 98 " (cutoff:3.500A) Processing sheet with id= DC, first strand: chain 'X' and resid 11 through 13 Processing sheet with id= DD, first strand: chain 'X' and resid 91 through 99 removed outlier: 6.792A pdb=" N GLN X 113 " --> pdb=" O GLU X 94 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ILE X 96 " --> pdb=" O HIS X 111 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N HIS X 111 " --> pdb=" O ILE X 96 " (cutoff:3.500A) removed outlier: 4.483A pdb=" N ILE X 98 " --> pdb=" O LEU X 109 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N LEU X 109 " --> pdb=" O ILE X 98 " (cutoff:3.500A) Processing sheet with id= DE, first strand: chain 'Y' and resid 12 through 17 removed outlier: 3.518A pdb=" N ASP Y 93 " --> pdb=" O THR Y 17 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET Y 107 " --> pdb=" O LEU Y 98 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR Y 142 " --> pdb=" O VAL Y 112 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'Y' and resid 30 through 32 removed outlier: 5.986A pdb=" N SER Y 139 " --> pdb=" O PRO Y 116 " (cutoff:3.500A) Processing sheet with id= DG, first strand: chain 'Y' and resid 37 through 43 removed outlier: 3.505A pdb=" N LYS Y 58 " --> pdb=" O ASP Y 39 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N GLU Y 41 " --> pdb=" O PRO Y 56 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N PHE Y 43 " --> pdb=" O LYS Y 54 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N LYS Y 54 " --> pdb=" O PHE Y 43 " (cutoff:3.500A) Processing sheet with id= DH, first strand: chain 'Z' and resid 12 through 17 removed outlier: 3.519A pdb=" N ASP Z 93 " --> pdb=" O THR Z 17 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N MET Z 107 " --> pdb=" O LEU Z 98 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR Z 142 " --> pdb=" O VAL Z 112 " (cutoff:3.500A) Processing sheet with id= DI, first strand: chain 'Z' and resid 30 through 32 removed outlier: 5.985A pdb=" N SER Z 139 " --> pdb=" O PRO Z 116 " (cutoff:3.500A) Processing sheet with id= DJ, first strand: chain 'Z' and resid 37 through 43 removed outlier: 3.505A pdb=" N LYS Z 58 " --> pdb=" O ASP Z 39 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N GLU Z 41 " --> pdb=" O PRO Z 56 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N PHE Z 43 " --> pdb=" O LYS Z 54 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N LYS Z 54 " --> pdb=" O PHE Z 43 " (cutoff:3.500A) Processing sheet with id= DK, first strand: chain 'a' and resid 12 through 17 removed outlier: 3.517A pdb=" N ASP a 93 " --> pdb=" O THR a 17 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET a 107 " --> pdb=" O LEU a 98 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR a 142 " --> pdb=" O VAL a 112 " (cutoff:3.500A) Processing sheet with id= DL, first strand: chain 'a' and resid 30 through 32 removed outlier: 5.985A pdb=" N SER a 139 " --> pdb=" O PRO a 116 " (cutoff:3.500A) Processing sheet with id= DM, first strand: chain 'a' and resid 37 through 43 removed outlier: 3.505A pdb=" N LYS a 58 " --> pdb=" O ASP a 39 " (cutoff:3.500A) removed outlier: 5.764A pdb=" N GLU a 41 " --> pdb=" O PRO a 56 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N PHE a 43 " --> pdb=" O LYS a 54 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N LYS a 54 " --> pdb=" O PHE a 43 " (cutoff:3.500A) Processing sheet with id= DN, first strand: chain 'b' and resid 12 through 17 removed outlier: 3.518A pdb=" N ASP b 93 " --> pdb=" O THR b 17 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET b 107 " --> pdb=" O LEU b 98 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR b 142 " --> pdb=" O VAL b 112 " (cutoff:3.500A) Processing sheet with id= DO, first strand: chain 'b' and resid 30 through 32 removed outlier: 5.985A pdb=" N SER b 139 " --> pdb=" O PRO b 116 " (cutoff:3.500A) Processing sheet with id= DP, first strand: chain 'b' and resid 37 through 43 removed outlier: 3.505A pdb=" N LYS b 58 " --> pdb=" O ASP b 39 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N GLU b 41 " --> pdb=" O PRO b 56 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N PHE b 43 " --> pdb=" O LYS b 54 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N LYS b 54 " --> pdb=" O PHE b 43 " (cutoff:3.500A) Processing sheet with id= DQ, first strand: chain 'c' and resid 12 through 17 removed outlier: 3.518A pdb=" N ASP c 93 " --> pdb=" O THR c 17 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET c 107 " --> pdb=" O LEU c 98 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR c 142 " --> pdb=" O VAL c 112 " (cutoff:3.500A) Processing sheet with id= DR, first strand: chain 'c' and resid 30 through 32 removed outlier: 5.985A pdb=" N SER c 139 " --> pdb=" O PRO c 116 " (cutoff:3.500A) Processing sheet with id= DS, first strand: chain 'c' and resid 37 through 43 removed outlier: 3.506A pdb=" N LYS c 58 " --> pdb=" O ASP c 39 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N GLU c 41 " --> pdb=" O PRO c 56 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N PHE c 43 " --> pdb=" O LYS c 54 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N LYS c 54 " --> pdb=" O PHE c 43 " (cutoff:3.500A) Processing sheet with id= DT, first strand: chain 'd' and resid 12 through 17 removed outlier: 3.518A pdb=" N ASP d 93 " --> pdb=" O THR d 17 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N MET d 107 " --> pdb=" O LEU d 98 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N TYR d 142 " --> pdb=" O VAL d 112 " (cutoff:3.500A) Processing sheet with id= DU, first strand: chain 'd' and resid 30 through 32 removed outlier: 5.986A pdb=" N SER d 139 " --> pdb=" O PRO d 116 " (cutoff:3.500A) Processing sheet with id= DV, first strand: chain 'd' and resid 37 through 43 removed outlier: 3.505A pdb=" N LYS d 58 " --> pdb=" O ASP d 39 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N GLU d 41 " --> pdb=" O PRO d 56 " (cutoff:3.500A) removed outlier: 7.094A pdb=" N PHE d 43 " --> pdb=" O LYS d 54 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N LYS d 54 " --> pdb=" O PHE d 43 " (cutoff:3.500A) Processing sheet with id= DW, first strand: chain 'e' and resid 160 through 162 removed outlier: 6.879A pdb=" N TYR e 121 " --> pdb=" O PHE e 31 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N GLY e 33 " --> pdb=" O TYR e 121 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N VAL e 123 " --> pdb=" O GLY e 33 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N THR e 35 " --> pdb=" O VAL e 123 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N THR e 125 " --> pdb=" O THR e 35 " (cutoff:3.500A) Processing sheet with id= DX, first strand: chain 'e' and resid 253 through 257 removed outlier: 6.738A pdb=" N VAL e 77 " --> pdb=" O GLN e 254 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N LEU e 256 " --> pdb=" O VAL e 77 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU e 79 " --> pdb=" O LEU e 256 " (cutoff:3.500A) Processing sheet with id= DY, first strand: chain 'e' and resid 194 through 197 Processing sheet with id= DZ, first strand: chain 'e' and resid 560 through 564 Processing sheet with id= EA, first strand: chain 'e' and resid 646 through 650 Processing sheet with id= EB, first strand: chain 'e' and resid 238 through 240 removed outlier: 3.672A pdb=" N LYS e 536 " --> pdb=" O GLN e 239 " (cutoff:3.500A) Processing sheet with id= EC, first strand: chain 'f' and resid 160 through 162 removed outlier: 6.879A pdb=" N TYR f 121 " --> pdb=" O PHE f 31 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N GLY f 33 " --> pdb=" O TYR f 121 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N VAL f 123 " --> pdb=" O GLY f 33 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N THR f 35 " --> pdb=" O VAL f 123 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N THR f 125 " --> pdb=" O THR f 35 " (cutoff:3.500A) Processing sheet with id= ED, first strand: chain 'f' and resid 253 through 257 removed outlier: 6.738A pdb=" N VAL f 77 " --> pdb=" O GLN f 254 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N LEU f 256 " --> pdb=" O VAL f 77 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU f 79 " --> pdb=" O LEU f 256 " (cutoff:3.500A) Processing sheet with id= EE, first strand: chain 'f' and resid 194 through 197 Processing sheet with id= EF, first strand: chain 'f' and resid 560 through 564 Processing sheet with id= EG, first strand: chain 'f' and resid 646 through 650 Processing sheet with id= EH, first strand: chain 'f' and resid 238 through 240 removed outlier: 3.671A pdb=" N LYS f 536 " --> pdb=" O GLN f 239 " (cutoff:3.500A) Processing sheet with id= EI, first strand: chain 'g' and resid 160 through 162 removed outlier: 6.880A pdb=" N TYR g 121 " --> pdb=" O PHE g 31 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N GLY g 33 " --> pdb=" O TYR g 121 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N VAL g 123 " --> pdb=" O GLY g 33 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N THR g 35 " --> pdb=" O VAL g 123 " (cutoff:3.500A) removed outlier: 7.638A pdb=" N THR g 125 " --> pdb=" O THR g 35 " (cutoff:3.500A) Processing sheet with id= EJ, first strand: chain 'g' and resid 253 through 257 removed outlier: 6.738A pdb=" N VAL g 77 " --> pdb=" O GLN g 254 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N LEU g 256 " --> pdb=" O VAL g 77 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N LEU g 79 " --> pdb=" O LEU g 256 " (cutoff:3.500A) Processing sheet with id= EK, first strand: chain 'g' and resid 194 through 197 Processing sheet with id= EL, first strand: chain 'g' and resid 560 through 564 Processing sheet with id= EM, first strand: chain 'g' and resid 646 through 650 Processing sheet with id= EN, first strand: chain 'g' and resid 238 through 240 removed outlier: 3.672A pdb=" N LYS g 536 " --> pdb=" O GLN g 239 " (cutoff:3.500A) Processing sheet with id= EO, first strand: chain 'h' and resid 160 through 162 removed outlier: 6.878A pdb=" N TYR h 121 " --> pdb=" O PHE h 31 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N GLY h 33 " --> pdb=" O TYR h 121 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N VAL h 123 " --> pdb=" O GLY h 33 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N THR h 35 " --> pdb=" O VAL h 123 " (cutoff:3.500A) removed outlier: 7.637A pdb=" N THR h 125 " --> pdb=" O THR h 35 " (cutoff:3.500A) Processing sheet with id= EP, first strand: chain 'h' and resid 253 through 257 removed outlier: 6.738A pdb=" N VAL h 77 " --> pdb=" O GLN h 254 " (cutoff:3.500A) removed outlier: 8.189A pdb=" N LEU h 256 " --> pdb=" O VAL h 77 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N LEU h 79 " --> pdb=" O LEU h 256 " (cutoff:3.500A) Processing sheet with id= EQ, first strand: chain 'h' and resid 194 through 197 Processing sheet with id= ER, first strand: chain 'h' and resid 560 through 564 Processing sheet with id= ES, first strand: chain 'h' and resid 646 through 650 Processing sheet with id= ET, first strand: chain 'h' and resid 238 through 240 removed outlier: 3.671A pdb=" N LYS h 536 " --> pdb=" O GLN h 239 " (cutoff:3.500A) Processing sheet with id= EU, first strand: chain 'i' and resid 160 through 162 removed outlier: 6.878A pdb=" N TYR i 121 " --> pdb=" O PHE i 31 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N GLY i 33 " --> pdb=" O TYR i 121 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N VAL i 123 " --> pdb=" O GLY i 33 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N THR i 35 " --> pdb=" O VAL i 123 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N THR i 125 " --> pdb=" O THR i 35 " (cutoff:3.500A) Processing sheet with id= EV, first strand: chain 'i' and resid 253 through 257 removed outlier: 6.737A pdb=" N VAL i 77 " --> pdb=" O GLN i 254 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N LEU i 256 " --> pdb=" O VAL i 77 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N LEU i 79 " --> pdb=" O LEU i 256 " (cutoff:3.500A) Processing sheet with id= EW, first strand: chain 'i' and resid 194 through 197 Processing sheet with id= EX, first strand: chain 'i' and resid 560 through 564 Processing sheet with id= EY, first strand: chain 'i' and resid 646 through 650 Processing sheet with id= EZ, first strand: chain 'i' and resid 238 through 240 removed outlier: 3.671A pdb=" N LYS i 536 " --> pdb=" O GLN i 239 " (cutoff:3.500A) Processing sheet with id= FA, first strand: chain 'j' and resid 160 through 162 removed outlier: 6.878A pdb=" N TYR j 121 " --> pdb=" O PHE j 31 " (cutoff:3.500A) removed outlier: 7.883A pdb=" N GLY j 33 " --> pdb=" O TYR j 121 " (cutoff:3.500A) removed outlier: 6.248A pdb=" N VAL j 123 " --> pdb=" O GLY j 33 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N THR j 35 " --> pdb=" O VAL j 123 " (cutoff:3.500A) removed outlier: 7.639A pdb=" N THR j 125 " --> pdb=" O THR j 35 " (cutoff:3.500A) Processing sheet with id= FB, first strand: chain 'j' and resid 253 through 257 removed outlier: 6.737A pdb=" N VAL j 77 " --> pdb=" O GLN j 254 " (cutoff:3.500A) removed outlier: 8.188A pdb=" N LEU j 256 " --> pdb=" O VAL j 77 " (cutoff:3.500A) removed outlier: 6.513A pdb=" N LEU j 79 " --> pdb=" O LEU j 256 " (cutoff:3.500A) Processing sheet with id= FC, first strand: chain 'j' and resid 194 through 197 Processing sheet with id= FD, first strand: chain 'j' and resid 560 through 564 Processing sheet with id= FE, first strand: chain 'j' and resid 646 through 650 Processing sheet with id= FF, first strand: chain 'j' and resid 238 through 240 removed outlier: 3.671A pdb=" N LYS j 536 " --> pdb=" O GLN j 239 " (cutoff:3.500A) Processing sheet with id= FG, first strand: chain 'k' and resid 10 through 13 Processing sheet with id= FH, first strand: chain 'k' and resid 23 through 25 removed outlier: 6.346A pdb=" N ALA k 133 " --> pdb=" O PRO k 110 " (cutoff:3.500A) Processing sheet with id= FI, first strand: chain 'k' and resid 29 through 31 Processing sheet with id= FJ, first strand: chain 'k' and resid 33 through 36 Processing sheet with id= FK, first strand: chain 'l' and resid 10 through 13 Processing sheet with id= FL, first strand: chain 'l' and resid 23 through 25 removed outlier: 6.346A pdb=" N ALA l 133 " --> pdb=" O PRO l 110 " (cutoff:3.500A) Processing sheet with id= FM, first strand: chain 'l' and resid 29 through 31 Processing sheet with id= FN, first strand: chain 'l' and resid 33 through 36 Processing sheet with id= FO, first strand: chain 'm' and resid 10 through 13 Processing sheet with id= FP, first strand: chain 'm' and resid 23 through 25 removed outlier: 6.347A pdb=" N ALA m 133 " --> pdb=" O PRO m 110 " (cutoff:3.500A) Processing sheet with id= FQ, first strand: chain 'm' and resid 29 through 31 Processing sheet with id= FR, first strand: chain 'm' and resid 33 through 36 Processing sheet with id= FS, first strand: chain 'n' and resid 10 through 13 Processing sheet with id= FT, first strand: chain 'n' and resid 23 through 25 removed outlier: 6.346A pdb=" N ALA n 133 " --> pdb=" O PRO n 110 " (cutoff:3.500A) Processing sheet with id= FU, first strand: chain 'n' and resid 29 through 31 Processing sheet with id= FV, first strand: chain 'n' and resid 33 through 36 Processing sheet with id= FW, first strand: chain 'o' and resid 10 through 13 Processing sheet with id= FX, first strand: chain 'o' and resid 23 through 25 removed outlier: 6.347A pdb=" N ALA o 133 " --> pdb=" O PRO o 110 " (cutoff:3.500A) Processing sheet with id= FY, first strand: chain 'o' and resid 29 through 31 Processing sheet with id= FZ, first strand: chain 'o' and resid 33 through 36 Processing sheet with id= GA, first strand: chain 'p' and resid 10 through 13 Processing sheet with id= GB, first strand: chain 'p' and resid 23 through 25 removed outlier: 6.345A pdb=" N ALA p 133 " --> pdb=" O PRO p 110 " (cutoff:3.500A) Processing sheet with id= GC, first strand: chain 'p' and resid 29 through 31 Processing sheet with id= GD, first strand: chain 'p' and resid 33 through 36 Processing sheet with id= GE, first strand: chain 'q' and resid 16 through 22 removed outlier: 6.437A pdb=" N VAL q 80 " --> pdb=" O THR q 88 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N THR q 88 " --> pdb=" O VAL q 80 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N TYR q 82 " --> pdb=" O ASP q 86 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N ASP q 86 " --> pdb=" O TYR q 82 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N GLU q 111 " --> pdb=" O ILE q 95 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLN q 97 " --> pdb=" O ILE q 109 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ILE q 109 " --> pdb=" O GLN q 97 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N LEU q 99 " --> pdb=" O ILE q 107 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N ILE q 107 " --> pdb=" O LEU q 99 " (cutoff:3.500A) removed outlier: 4.496A pdb=" N ILE q 101 " --> pdb=" O GLN q 105 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N GLN q 105 " --> pdb=" O ILE q 101 " (cutoff:3.500A) removed outlier: 6.812A pdb=" N LEU q 53 " --> pdb=" O VAL q 33 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N VAL q 33 " --> pdb=" O LEU q 53 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N GLN q 347 " --> pdb=" O THR q 331 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL q 333 " --> pdb=" O ASP q 345 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ASP q 345 " --> pdb=" O VAL q 333 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N HIS q 335 " --> pdb=" O THR q 343 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N THR q 343 " --> pdb=" O HIS q 335 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ILE q 337 " --> pdb=" O ASN q 341 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ASN q 341 " --> pdb=" O ILE q 337 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU q 212 " --> pdb=" O LYS q 302 " (cutoff:3.500A) Processing sheet with id= GF, first strand: chain 'q' and resid 147 through 150 Processing sheet with id= GG, first strand: chain 'q' and resid 203 through 205 removed outlier: 8.764A pdb=" N VAL q 204 " --> pdb=" O ASN q 314 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N LEU q 316 " --> pdb=" O VAL q 204 " (cutoff:3.500A) Processing sheet with id= GH, first strand: chain 'q' and resid 268 through 271 Processing sheet with id= GI, first strand: chain 'q' and resid 408 through 411 removed outlier: 6.457A pdb=" N LYS q 397 " --> pdb=" O VAL q 382 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N VAL q 382 " --> pdb=" O LYS q 397 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLY q 449 " --> pdb=" O ILE q 434 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N GLY q 436 " --> pdb=" O VAL q 447 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N VAL q 447 " --> pdb=" O GLY q 436 " (cutoff:3.500A) Processing sheet with id= GJ, first strand: chain 'q' and resid 468 through 472 Processing sheet with id= GK, first strand: chain 'q' and resid 124 through 128 removed outlier: 7.582A pdb=" N LYS q 126 " --> pdb=" O TYR q 163 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N TYR q 163 " --> pdb=" O LYS q 126 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N PHE q 128 " --> pdb=" O VAL q 161 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N VAL q 161 " --> pdb=" O PHE q 128 " (cutoff:3.500A) Processing sheet with id= GL, first strand: chain 'r' and resid 16 through 22 removed outlier: 6.438A pdb=" N VAL r 80 " --> pdb=" O THR r 88 " (cutoff:3.500A) removed outlier: 5.480A pdb=" N THR r 88 " --> pdb=" O VAL r 80 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N TYR r 82 " --> pdb=" O ASP r 86 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N ASP r 86 " --> pdb=" O TYR r 82 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N GLU r 111 " --> pdb=" O ILE r 95 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N GLN r 97 " --> pdb=" O ILE r 109 " (cutoff:3.500A) removed outlier: 6.681A pdb=" N ILE r 109 " --> pdb=" O GLN r 97 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N LEU r 99 " --> pdb=" O ILE r 107 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N ILE r 107 " --> pdb=" O LEU r 99 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ILE r 101 " --> pdb=" O GLN r 105 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N GLN r 105 " --> pdb=" O ILE r 101 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N LEU r 53 " --> pdb=" O VAL r 33 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N VAL r 33 " --> pdb=" O LEU r 53 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N GLN r 347 " --> pdb=" O THR r 331 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL r 333 " --> pdb=" O ASP r 345 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ASP r 345 " --> pdb=" O VAL r 333 " (cutoff:3.500A) removed outlier: 4.700A pdb=" N HIS r 335 " --> pdb=" O THR r 343 " (cutoff:3.500A) removed outlier: 6.891A pdb=" N THR r 343 " --> pdb=" O HIS r 335 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ILE r 337 " --> pdb=" O ASN r 341 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ASN r 341 " --> pdb=" O ILE r 337 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N GLU r 212 " --> pdb=" O LYS r 302 " (cutoff:3.500A) Processing sheet with id= GM, first strand: chain 'r' and resid 147 through 150 Processing sheet with id= GN, first strand: chain 'r' and resid 203 through 205 removed outlier: 8.765A pdb=" N VAL r 204 " --> pdb=" O ASN r 314 " (cutoff:3.500A) removed outlier: 6.445A pdb=" N LEU r 316 " --> pdb=" O VAL r 204 " (cutoff:3.500A) Processing sheet with id= GO, first strand: chain 'r' and resid 268 through 271 Processing sheet with id= GP, first strand: chain 'r' and resid 408 through 411 removed outlier: 6.458A pdb=" N LYS r 397 " --> pdb=" O VAL r 382 " (cutoff:3.500A) removed outlier: 5.713A pdb=" N VAL r 382 " --> pdb=" O LYS r 397 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLY r 449 " --> pdb=" O ILE r 434 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N GLY r 436 " --> pdb=" O VAL r 447 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N VAL r 447 " --> pdb=" O GLY r 436 " (cutoff:3.500A) Processing sheet with id= GQ, first strand: chain 'r' and resid 468 through 472 Processing sheet with id= GR, first strand: chain 'r' and resid 124 through 128 removed outlier: 7.582A pdb=" N LYS r 126 " --> pdb=" O TYR r 163 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N TYR r 163 " --> pdb=" O LYS r 126 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N PHE r 128 " --> pdb=" O VAL r 161 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N VAL r 161 " --> pdb=" O PHE r 128 " (cutoff:3.500A) Processing sheet with id= GS, first strand: chain 's' and resid 16 through 22 removed outlier: 6.437A pdb=" N VAL s 80 " --> pdb=" O THR s 88 " (cutoff:3.500A) removed outlier: 5.479A pdb=" N THR s 88 " --> pdb=" O VAL s 80 " (cutoff:3.500A) removed outlier: 7.356A pdb=" N TYR s 82 " --> pdb=" O ASP s 86 " (cutoff:3.500A) removed outlier: 5.310A pdb=" N ASP s 86 " --> pdb=" O TYR s 82 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N GLU s 111 " --> pdb=" O ILE s 95 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N GLN s 97 " --> pdb=" O ILE s 109 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N ILE s 109 " --> pdb=" O GLN s 97 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N LEU s 99 " --> pdb=" O ILE s 107 " (cutoff:3.500A) removed outlier: 6.942A pdb=" N ILE s 107 " --> pdb=" O LEU s 99 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ILE s 101 " --> pdb=" O GLN s 105 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N GLN s 105 " --> pdb=" O ILE s 101 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N LEU s 53 " --> pdb=" O VAL s 33 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N VAL s 33 " --> pdb=" O LEU s 53 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N GLN s 347 " --> pdb=" O THR s 331 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N VAL s 333 " --> pdb=" O ASP s 345 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ASP s 345 " --> pdb=" O VAL s 333 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N HIS s 335 " --> pdb=" O THR s 343 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N THR s 343 " --> pdb=" O HIS s 335 " (cutoff:3.500A) removed outlier: 4.501A pdb=" N ILE s 337 " --> pdb=" O ASN s 341 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ASN s 341 " --> pdb=" O ILE s 337 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU s 212 " --> pdb=" O LYS s 302 " (cutoff:3.500A) Processing sheet with id= GT, first strand: chain 's' and resid 147 through 150 Processing sheet with id= GU, first strand: chain 's' and resid 203 through 205 removed outlier: 8.764A pdb=" N VAL s 204 " --> pdb=" O ASN s 314 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N LEU s 316 " --> pdb=" O VAL s 204 " (cutoff:3.500A) Processing sheet with id= GV, first strand: chain 's' and resid 268 through 271 Processing sheet with id= GW, first strand: chain 's' and resid 408 through 411 removed outlier: 6.458A pdb=" N LYS s 397 " --> pdb=" O VAL s 382 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N VAL s 382 " --> pdb=" O LYS s 397 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLY s 449 " --> pdb=" O ILE s 434 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N GLY s 436 " --> pdb=" O VAL s 447 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N VAL s 447 " --> pdb=" O GLY s 436 " (cutoff:3.500A) Processing sheet with id= GX, first strand: chain 's' and resid 468 through 472 Processing sheet with id= GY, first strand: chain 's' and resid 124 through 128 removed outlier: 7.583A pdb=" N LYS s 126 " --> pdb=" O TYR s 163 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N TYR s 163 " --> pdb=" O LYS s 126 " (cutoff:3.500A) removed outlier: 7.185A pdb=" N PHE s 128 " --> pdb=" O VAL s 161 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N VAL s 161 " --> pdb=" O PHE s 128 " (cutoff:3.500A) 5622 hydrogen bonds defined for protein. 15228 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: 116.90 Time building geometry restraints manager: 51.24 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.09 - 1.24: 24319 1.24 - 1.39: 37611 1.39 - 1.54: 86249 1.54 - 1.69: 3783 1.69 - 1.84: 642 Bond restraints: 152604 Sorted by residual: bond pdb=" C PRO K 509 " pdb=" N LYS K 510 " ideal model delta sigma weight residual 1.332 1.702 -0.369 1.40e-02 5.10e+03 6.96e+02 bond pdb=" C PRO I 509 " pdb=" N LYS I 510 " ideal model delta sigma weight residual 1.332 1.702 -0.369 1.40e-02 5.10e+03 6.96e+02 bond pdb=" C PRO G 509 " pdb=" N LYS G 510 " ideal model delta sigma weight residual 1.332 1.701 -0.369 1.40e-02 5.10e+03 6.95e+02 bond pdb=" C LYS L 506 " pdb=" N SER L 507 " ideal model delta sigma weight residual 1.331 1.673 -0.342 1.65e-02 3.67e+03 4.30e+02 bond pdb=" C LYS H 506 " pdb=" N SER H 507 " ideal model delta sigma weight residual 1.331 1.672 -0.341 1.65e-02 3.67e+03 4.27e+02 ... (remaining 152599 not shown) Histogram of bond angle deviations from ideal: 94.78 - 104.09: 2263 104.09 - 113.39: 80465 113.39 - 122.70: 105405 122.70 - 132.00: 18477 132.00 - 141.31: 285 Bond angle restraints: 206895 Sorted by residual: angle pdb=" C ARG J 446 " pdb=" N PRO J 447 " pdb=" CA PRO J 447 " ideal model delta sigma weight residual 120.14 141.31 -21.17 1.06e+00 8.90e-01 3.99e+02 angle pdb=" C ARG H 446 " pdb=" N PRO H 447 " pdb=" CA PRO H 447 " ideal model delta sigma weight residual 120.14 141.25 -21.11 1.06e+00 8.90e-01 3.97e+02 angle pdb=" C ARG L 446 " pdb=" N PRO L 447 " pdb=" CA PRO L 447 " ideal model delta sigma weight residual 120.14 141.24 -21.10 1.06e+00 8.90e-01 3.96e+02 angle pdb=" CA ARG J 446 " pdb=" C ARG J 446 " pdb=" N PRO J 447 " ideal model delta sigma weight residual 117.67 133.76 -16.09 8.80e-01 1.29e+00 3.34e+02 angle pdb=" CA ARG H 446 " pdb=" C ARG H 446 " pdb=" N PRO H 447 " ideal model delta sigma weight residual 117.67 133.73 -16.06 8.80e-01 1.29e+00 3.33e+02 ... (remaining 206890 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.28: 87231 17.28 - 34.57: 3857 34.57 - 51.85: 760 51.85 - 69.13: 231 69.13 - 86.41: 102 Dihedral angle restraints: 92181 sinusoidal: 36681 harmonic: 55500 Sorted by residual: dihedral pdb=" N PRO G1018 " pdb=" C PRO G1018 " pdb=" CA PRO G1018 " pdb=" CB PRO G1018 " ideal model delta harmonic sigma weight residual 115.10 128.50 -13.40 0 2.50e+00 1.60e-01 2.87e+01 dihedral pdb=" N PRO I1018 " pdb=" C PRO I1018 " pdb=" CA PRO I1018 " pdb=" CB PRO I1018 " ideal model delta harmonic sigma weight residual 115.10 128.44 -13.34 0 2.50e+00 1.60e-01 2.85e+01 dihedral pdb=" N PRO L1018 " pdb=" C PRO L1018 " pdb=" CA PRO L1018 " pdb=" CB PRO L1018 " ideal model delta harmonic sigma weight residual 115.10 128.42 -13.32 0 2.50e+00 1.60e-01 2.84e+01 ... (remaining 92178 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.243: 22852 0.243 - 0.486: 296 0.486 - 0.729: 24 0.729 - 0.973: 12 0.973 - 1.216: 9 Chirality restraints: 23193 Sorted by residual: chirality pdb=" CG LEU K 359 " pdb=" CB LEU K 359 " pdb=" CD1 LEU K 359 " pdb=" CD2 LEU K 359 " both_signs ideal model delta sigma weight residual False -2.59 -1.37 -1.22 2.00e-01 2.50e+01 3.70e+01 chirality pdb=" CG LEU I 359 " pdb=" CB LEU I 359 " pdb=" CD1 LEU I 359 " pdb=" CD2 LEU I 359 " both_signs ideal model delta sigma weight residual False -2.59 -1.37 -1.21 2.00e-01 2.50e+01 3.69e+01 chirality pdb=" CG LEU G 359 " pdb=" CB LEU G 359 " pdb=" CD1 LEU G 359 " pdb=" CD2 LEU G 359 " both_signs ideal model delta sigma weight residual False -2.59 -1.38 -1.21 2.00e-01 2.50e+01 3.67e+01 ... (remaining 23190 not shown) Planarity restraints: 26952 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP I 492 " 0.043 2.00e-02 2.50e+03 8.66e-02 7.50e+01 pdb=" CG ASP I 492 " -0.150 2.00e-02 2.50e+03 pdb=" OD1 ASP I 492 " 0.052 2.00e-02 2.50e+03 pdb=" OD2 ASP I 492 " 0.054 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP G 492 " -0.043 2.00e-02 2.50e+03 8.66e-02 7.49e+01 pdb=" CG ASP G 492 " 0.150 2.00e-02 2.50e+03 pdb=" OD1 ASP G 492 " -0.052 2.00e-02 2.50e+03 pdb=" OD2 ASP G 492 " -0.054 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP K 642 " -0.044 2.00e-02 2.50e+03 8.65e-02 7.48e+01 pdb=" CG ASP K 642 " 0.150 2.00e-02 2.50e+03 pdb=" OD1 ASP K 642 " -0.055 2.00e-02 2.50e+03 pdb=" OD2 ASP K 642 " -0.051 2.00e-02 2.50e+03 ... (remaining 26949 not shown) Histogram of nonbonded interaction distances: 1.33 - 2.04: 22 2.04 - 2.76: 22803 2.76 - 3.47: 186207 3.47 - 4.19: 343470 4.19 - 4.90: 599237 Nonbonded interactions: 1151739 Sorted by model distance: nonbonded pdb=" NH2 ARG q 96 " pdb=" OE2 GLU s 216 " model vdw 1.331 2.520 nonbonded pdb=" OE2 GLU q 216 " pdb=" NH2 ARG r 96 " model vdw 1.347 2.520 nonbonded pdb=" OE2 GLU M 165 " pdb=" OG SER R 54 " model vdw 1.417 2.440 nonbonded pdb=" OE2 GLU r 216 " pdb=" NH2 ARG s 96 " model vdw 1.424 2.520 nonbonded pdb=" OG SER P 54 " pdb=" OE2 GLU Q 165 " model vdw 1.437 2.440 ... (remaining 1151734 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' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } ncs_group { reference = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' } ncs_group { reference = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' } ncs_group { reference = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' } ncs_group { reference = chain 'q' selection = chain 'r' selection = chain 's' } ncs_group { reference = chain 't' selection = chain 'u' selection = chain 'v' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 9.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.020 Construct map_model_manager: 0.350 Extract box with map and model: 20.670 Check model and map are aligned: 1.800 Set scattering table: 1.170 Process input model: 370.590 Find NCS groups from input model: 8.390 Set up NCS constraints: 1.970 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.040 Load rotamer database and sin/cos tables:13.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 428.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7591 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 : 0.015 0.429 152604 Z= 0.975 Angle : 1.585 23.471 206895 Z= 1.024 Chirality : 0.091 1.216 23193 Planarity : 0.010 0.087 26952 Dihedral : 11.187 86.414 56295 Min Nonbonded Distance : 1.331 Molprobity Statistics. All-atom Clashscore : 4.67 Ramachandran Plot: Outliers : 0.10 % Allowed : 2.50 % Favored : 97.40 % Rotamer: Outliers : 0.02 % Allowed : 2.03 % Favored : 97.95 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 0.71 % 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: -0.11 (0.06), residues: 18888 helix: -0.01 (0.07), residues: 4884 sheet: 1.20 (0.08), residues: 3411 loop : -0.49 (0.06), residues: 10593 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.005 TRP G 795 HIS 0.012 0.003 HIS H 839 PHE 0.077 0.005 PHE K 236 TYR 0.048 0.006 TYR K 470 ARG 0.034 0.001 ARG K 403 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3799 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3796 time to evaluate : 13.146 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 ASP cc_start: 0.8436 (p0) cc_final: 0.8223 (p0) REVERT: B 27 GLU cc_start: 0.7409 (mt-10) cc_final: 0.7111 (mt-10) REVERT: B 246 MET cc_start: 0.7653 (mmm) cc_final: 0.7287 (mmt) REVERT: B 271 GLU cc_start: 0.7373 (mt-10) cc_final: 0.6982 (mt-10) REVERT: B 366 ASN cc_start: 0.7260 (m-40) cc_final: 0.7041 (m110) REVERT: C 519 PHE cc_start: 0.7051 (p90) cc_final: 0.6826 (p90) REVERT: D 14 MET cc_start: 0.7826 (mmp) cc_final: 0.7290 (mmm) REVERT: D 271 GLU cc_start: 0.7439 (mt-10) cc_final: 0.6950 (mt-10) REVERT: D 438 GLU cc_start: 0.8283 (tp30) cc_final: 0.7787 (tp30) REVERT: E 188 ARG cc_start: 0.6227 (ptt-90) cc_final: 0.5953 (ptt-90) REVERT: F 14 MET cc_start: 0.7948 (mmp) cc_final: 0.7626 (mmp) REVERT: F 271 GLU cc_start: 0.7367 (mt-10) cc_final: 0.6979 (mt-10) REVERT: F 366 ASN cc_start: 0.7472 (m-40) cc_final: 0.7201 (m110) REVERT: G 20 ARG cc_start: 0.6428 (mtp180) cc_final: 0.6192 (mtm180) REVERT: G 191 LYS cc_start: 0.8084 (pttm) cc_final: 0.7800 (pttp) REVERT: G 816 ASP cc_start: 0.6991 (m-30) cc_final: 0.6597 (m-30) REVERT: G 852 LYS cc_start: 0.6780 (tttt) cc_final: 0.6254 (tptt) REVERT: G 912 LYS cc_start: 0.7265 (mtpp) cc_final: 0.7016 (tttt) REVERT: H 383 ASP cc_start: 0.7174 (p0) cc_final: 0.6775 (p0) REVERT: H 775 ASN cc_start: 0.7429 (p0) cc_final: 0.7220 (p0) REVERT: I 20 ARG cc_start: 0.6564 (mtp180) cc_final: 0.6184 (mtm180) REVERT: I 238 MET cc_start: 0.8689 (ptt) cc_final: 0.8365 (ptt) REVERT: I 340 MET cc_start: 0.8131 (mmm) cc_final: 0.7723 (mmp) REVERT: I 360 THR cc_start: 0.8310 (p) cc_final: 0.8082 (t) REVERT: J 241 MET cc_start: 0.6418 (ttt) cc_final: 0.6176 (ttt) REVERT: L 216 GLU cc_start: 0.6364 (tt0) cc_final: 0.6094 (tt0) REVERT: M 70 PHE cc_start: 0.9206 (p90) cc_final: 0.8832 (p90) REVERT: M 80 ILE cc_start: 0.9061 (mt) cc_final: 0.8762 (mm) REVERT: N 93 ASP cc_start: 0.8552 (m-30) cc_final: 0.8293 (m-30) REVERT: N 130 MET cc_start: 0.8611 (ttp) cc_final: 0.8238 (ttp) REVERT: N 209 ASN cc_start: 0.7389 (t0) cc_final: 0.7133 (t0) REVERT: N 212 ARG cc_start: 0.8088 (mmm160) cc_final: 0.7826 (mmt180) REVERT: O 131 ASP cc_start: 0.7640 (m-30) cc_final: 0.7426 (m-30) REVERT: P 209 ASN cc_start: 0.7362 (t0) cc_final: 0.7032 (t0) REVERT: Q 130 MET cc_start: 0.8532 (ttp) cc_final: 0.8129 (ttp) REVERT: R 129 GLU cc_start: 0.8253 (mt-10) cc_final: 0.8013 (mt-10) REVERT: T 52 MET cc_start: 0.8508 (mmm) cc_final: 0.8107 (mmt) REVERT: U 52 MET cc_start: 0.8212 (mmm) cc_final: 0.7784 (mmm) REVERT: V 109 LEU cc_start: 0.8595 (mt) cc_final: 0.8322 (mm) REVERT: V 125 MET cc_start: 0.8802 (mmm) cc_final: 0.8401 (mmm) REVERT: W 52 MET cc_start: 0.8255 (mmm) cc_final: 0.7831 (mmt) REVERT: W 109 LEU cc_start: 0.8133 (mt) cc_final: 0.7681 (tt) REVERT: X 40 GLU cc_start: 0.7369 (tt0) cc_final: 0.7159 (tt0) REVERT: Y 131 MET cc_start: 0.8894 (ttm) cc_final: 0.8655 (ttp) REVERT: Z 22 LYS cc_start: 0.8524 (mtpt) cc_final: 0.7546 (mmtt) REVERT: b 131 MET cc_start: 0.8634 (ttm) cc_final: 0.8266 (ttm) REVERT: c 93 ASP cc_start: 0.7852 (m-30) cc_final: 0.7619 (m-30) REVERT: f 549 MET cc_start: 0.8953 (mtp) cc_final: 0.8736 (mtp) REVERT: f 689 MET cc_start: 0.8690 (mmm) cc_final: 0.8332 (mmm) REVERT: g 595 MET cc_start: 0.8423 (tmm) cc_final: 0.8215 (tmt) REVERT: h 89 ASN cc_start: 0.7637 (t0) cc_final: 0.6936 (p0) REVERT: h 689 MET cc_start: 0.8509 (mmm) cc_final: 0.8160 (mmt) REVERT: i 545 GLU cc_start: 0.7313 (tt0) cc_final: 0.7073 (tt0) REVERT: j 14 ILE cc_start: 0.8127 (mt) cc_final: 0.7589 (tt) REVERT: j 261 ASN cc_start: 0.6794 (m110) cc_final: 0.6289 (p0) REVERT: k 35 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7358 (mt-10) REVERT: k 60 LEU cc_start: 0.9060 (mt) cc_final: 0.8842 (mt) REVERT: m 29 LEU cc_start: 0.8684 (mt) cc_final: 0.8440 (mt) REVERT: m 70 GLU cc_start: 0.8272 (mm-30) cc_final: 0.7907 (mm-30) REVERT: m 130 MET cc_start: 0.8688 (ttm) cc_final: 0.8162 (ttp) REVERT: o 49 MET cc_start: 0.8149 (ptt) cc_final: 0.7928 (ptp) REVERT: u 34 LEU cc_start: 0.8368 (mt) cc_final: 0.8106 (mt) REVERT: q 519 MET cc_start: 0.8789 (mtm) cc_final: 0.8585 (mtm) REVERT: r 49 ARG cc_start: 0.7858 (mtt90) cc_final: 0.7559 (mmm-85) REVERT: r 105 GLN cc_start: 0.8428 (tt0) cc_final: 0.8228 (tt0) REVERT: r 503 ASP cc_start: 0.8093 (t70) cc_final: 0.7712 (t70) REVERT: s 115 MET cc_start: 0.8915 (mmt) cc_final: 0.8297 (mpt) REVERT: s 503 ASP cc_start: 0.7940 (t70) cc_final: 0.7591 (t70) outliers start: 3 outliers final: 8 residues processed: 3799 average time/residue: 2.0878 time to fit residues: 11445.2179 Evaluate side-chains 1961 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1953 time to evaluate : 13.105 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 8 ILE Chi-restraints excluded: chain E residue 359 ILE Chi-restraints excluded: chain G residue 359 LEU Chi-restraints excluded: chain H residue 750 ASP Chi-restraints excluded: chain I residue 158 ASP Chi-restraints excluded: chain K residue 359 LEU Chi-restraints excluded: chain K residue 493 ASP Chi-restraints excluded: chain g residue 187 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1590 optimal weight: 7.9990 chunk 1427 optimal weight: 7.9990 chunk 792 optimal weight: 0.8980 chunk 487 optimal weight: 5.9990 chunk 963 optimal weight: 4.9990 chunk 762 optimal weight: 9.9990 chunk 1476 optimal weight: 6.9990 chunk 571 optimal weight: 5.9990 chunk 897 optimal weight: 0.9990 chunk 1099 optimal weight: 4.9990 chunk 1710 optimal weight: 1.9990 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 225 GLN B 439 HIS C 132 ASN C 187 ASN ** C 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 354 ASN D 439 HIS E 132 ASN ** E 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 225 GLN F 337 ASN F 439 HIS G 139 HIS G 626 GLN G 685 GLN ** G 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 910 GLN H 139 HIS H 228 ASN H 406 ASN H 513 ASN H 655 ASN H 800 GLN I 107 GLN I 139 HIS I 145 GLN I 149 HIS I 626 GLN ** I 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 726 GLN ** I 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 139 HIS J 172 GLN ** J 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 513 ASN J 612 ASN J 626 GLN J 661 GLN J 800 GLN K 97 ASN K 139 HIS K 149 HIS K 437 GLN K 563 HIS K 626 GLN K 645 HIS ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 139 HIS L 153 GLN L 321 ASN L 513 ASN L 612 ASN L 661 GLN L 667 GLN L 685 GLN L 800 GLN M 225 GLN N 40 GLN O 46 ASN O 92 ASN O 225 GLN P 105 ASN Q 46 ASN Q 109 HIS Q 225 GLN R 105 ASN S 100 GLN T 25 GLN T 82 ASN T 136 ASN U 25 GLN U 100 GLN V 25 GLN W 25 GLN W 100 GLN X 25 GLN Y 29 GLN Y 110 ASN Y 125 ASN Y 127 GLN Z 110 ASN Z 127 GLN a 24 ASN a 29 GLN a 127 GLN b 29 GLN b 127 GLN c 29 GLN c 110 ASN c 127 GLN d 110 ASN d 127 GLN e 261 ASN e 354 ASN e 518 ASN e 543 HIS e 552 HIS f 202 GLN f 261 ASN f 354 ASN f 518 ASN f 659 GLN g 543 HIS g 552 HIS g 606 GLN h 202 GLN i 518 ASN i 552 HIS j 202 GLN j 261 ASN j 354 ASN j 543 HIS j 606 GLN l 79 ASN l 114 GLN l 141 ASN m 73 GLN m 141 ASN n 53 GLN n 79 ASN o 57 ASN o 73 GLN o 141 ASN p 73 GLN t 9 HIS ** u 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 98 ASN q 363 HIS q 467 HIS q 489 GLN r 156 GLN r 341 ASN r 363 HIS r 467 HIS r 489 GLN s 2 ASN s 98 ASN s 105 GLN s 341 ASN s 363 HIS s 467 HIS s 489 GLN Total number of N/Q/H flips: 134 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7874 moved from start: 0.3059 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 152604 Z= 0.293 Angle : 0.710 11.080 206895 Z= 0.395 Chirality : 0.048 0.200 23193 Planarity : 0.005 0.061 26952 Dihedral : 5.361 33.174 20209 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.11 % Allowed : 2.36 % Favored : 97.53 % Rotamer: Outliers : 3.30 % Allowed : 11.30 % Favored : 85.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.06), residues: 18888 helix: 1.01 (0.07), residues: 4887 sheet: 0.87 (0.08), residues: 3906 loop : -0.84 (0.06), residues: 10095 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP J 68 HIS 0.013 0.002 HIS H 827 PHE 0.036 0.002 PHE e 142 TYR 0.032 0.002 TYR E 59 ARG 0.006 0.001 ARG g 39 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2800 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 537 poor density : 2263 time to evaluate : 13.348 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 246 MET cc_start: 0.7939 (mmm) cc_final: 0.7734 (tpt) REVERT: A 525 TYR cc_start: 0.7133 (OUTLIER) cc_final: 0.6910 (m-80) REVERT: A 530 ASP cc_start: 0.5439 (OUTLIER) cc_final: 0.5018 (m-30) REVERT: B 271 GLU cc_start: 0.7248 (mt-10) cc_final: 0.6969 (mt-10) REVERT: B 306 ASN cc_start: 0.6862 (OUTLIER) cc_final: 0.6405 (p0) REVERT: C 263 GLU cc_start: 0.5349 (OUTLIER) cc_final: 0.4955 (pm20) REVERT: C 321 CYS cc_start: 0.5666 (m) cc_final: 0.5344 (m) REVERT: D 14 MET cc_start: 0.7854 (mmp) cc_final: 0.7572 (mmm) REVERT: D 188 ARG cc_start: 0.4890 (OUTLIER) cc_final: 0.4535 (ptt-90) REVERT: D 230 ILE cc_start: 0.7926 (OUTLIER) cc_final: 0.7662 (mp) REVERT: D 271 GLU cc_start: 0.7450 (mt-10) cc_final: 0.7083 (mt-10) REVERT: D 306 ASN cc_start: 0.6991 (OUTLIER) cc_final: 0.6601 (p0) REVERT: D 395 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7431 (mp0) REVERT: D 521 MET cc_start: 0.5669 (tpp) cc_final: 0.5449 (mmp) REVERT: E 188 ARG cc_start: 0.5876 (ptt-90) cc_final: 0.5517 (ptt-90) REVERT: F 6 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7755 (mmmt) REVERT: F 102 LEU cc_start: 0.8209 (mm) cc_final: 0.7909 (mt) REVERT: F 230 ILE cc_start: 0.7736 (OUTLIER) cc_final: 0.7405 (mp) REVERT: F 271 GLU cc_start: 0.7439 (mt-10) cc_final: 0.7049 (mt-10) REVERT: G 20 ARG cc_start: 0.6753 (mtp180) cc_final: 0.6137 (mtm-85) REVERT: G 63 GLU cc_start: 0.7892 (OUTLIER) cc_final: 0.7501 (mp0) REVERT: G 84 ASP cc_start: 0.6865 (OUTLIER) cc_final: 0.6591 (m-30) REVERT: G 426 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.7510 (mt0) REVERT: G 428 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7633 (mp0) REVERT: G 532 GLU cc_start: 0.7583 (OUTLIER) cc_final: 0.7328 (mt-10) REVERT: G 800 GLN cc_start: 0.8157 (mt0) cc_final: 0.7898 (mt0) REVERT: G 819 ARG cc_start: 0.8135 (ttm110) cc_final: 0.7885 (ttm170) REVERT: G 912 LYS cc_start: 0.7418 (mtpp) cc_final: 0.6989 (tptp) REVERT: H 111 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8584 (tp) REVERT: H 772 SER cc_start: 0.7896 (p) cc_final: 0.7667 (m) REVERT: I 20 ARG cc_start: 0.6735 (mtp180) cc_final: 0.6378 (mtm180) REVERT: I 110 LYS cc_start: 0.8820 (OUTLIER) cc_final: 0.8002 (mmtp) REVERT: I 238 MET cc_start: 0.8752 (ptt) cc_final: 0.8406 (ptt) REVERT: I 290 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8688 (tp) REVERT: I 340 MET cc_start: 0.8401 (mmm) cc_final: 0.8130 (mmp) REVERT: I 360 THR cc_start: 0.8073 (p) cc_final: 0.7841 (t) REVERT: J 21 ASP cc_start: 0.5301 (m-30) cc_final: 0.4931 (t0) REVERT: J 241 MET cc_start: 0.7267 (ttt) cc_final: 0.6959 (ttt) REVERT: J 353 LYS cc_start: 0.7694 (mttp) cc_final: 0.7476 (mtpm) REVERT: J 383 ASP cc_start: 0.7158 (p0) cc_final: 0.6882 (p0) REVERT: J 384 GLU cc_start: 0.7688 (OUTLIER) cc_final: 0.7480 (mp0) REVERT: J 712 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.7874 (mtt180) REVERT: J 849 TYR cc_start: 0.7135 (t80) cc_final: 0.6875 (t80) REVERT: K 414 LYS cc_start: 0.8746 (OUTLIER) cc_final: 0.8291 (tmmt) REVERT: K 741 ILE cc_start: 0.8895 (OUTLIER) cc_final: 0.8559 (mp) REVERT: K 784 GLU cc_start: 0.8031 (OUTLIER) cc_final: 0.6906 (mp0) REVERT: K 793 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8438 (pt) REVERT: K 816 ASP cc_start: 0.7147 (m-30) cc_final: 0.6858 (m-30) REVERT: K 819 ARG cc_start: 0.8051 (ttm-80) cc_final: 0.7789 (ttm110) REVERT: L 216 GLU cc_start: 0.7212 (tt0) cc_final: 0.6841 (tt0) REVERT: L 279 LYS cc_start: 0.9279 (OUTLIER) cc_final: 0.8404 (mmmm) REVERT: L 454 ILE cc_start: 0.8485 (OUTLIER) cc_final: 0.8282 (mt) REVERT: L 472 MET cc_start: 0.7492 (OUTLIER) cc_final: 0.7253 (ttm) REVERT: L 845 PHE cc_start: 0.7155 (m-80) cc_final: 0.6953 (m-80) REVERT: M 80 ILE cc_start: 0.9010 (mt) cc_final: 0.8733 (mm) REVERT: M 88 ASP cc_start: 0.8263 (p0) cc_final: 0.8029 (p0) REVERT: M 179 LYS cc_start: 0.8606 (mtmt) cc_final: 0.8012 (mmtt) REVERT: N 25 ASN cc_start: 0.8240 (OUTLIER) cc_final: 0.7895 (t0) REVERT: N 48 ASP cc_start: 0.7913 (OUTLIER) cc_final: 0.7661 (p0) REVERT: N 130 MET cc_start: 0.8404 (ttp) cc_final: 0.8159 (ttp) REVERT: N 159 GLU cc_start: 0.8340 (OUTLIER) cc_final: 0.7673 (tt0) REVERT: N 209 ASN cc_start: 0.7660 (t0) cc_final: 0.7401 (t0) REVERT: O 83 TYR cc_start: 0.7270 (m-80) cc_final: 0.5920 (m-10) REVERT: O 187 MET cc_start: 0.8667 (mtm) cc_final: 0.8297 (mtp) REVERT: P 48 ASP cc_start: 0.7869 (p0) cc_final: 0.7641 (p0) REVERT: P 154 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7372 (tp30) REVERT: Q 83 TYR cc_start: 0.7216 (m-80) cc_final: 0.6112 (m-80) REVERT: Q 130 MET cc_start: 0.8489 (ttp) cc_final: 0.8258 (ttp) REVERT: Q 133 GLU cc_start: 0.7784 (tt0) cc_final: 0.7490 (tm-30) REVERT: R 154 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7275 (tp30) REVERT: R 212 ARG cc_start: 0.8211 (mmp80) cc_final: 0.7962 (mmp80) REVERT: S 113 GLN cc_start: 0.8606 (OUTLIER) cc_final: 0.8374 (mt0) REVERT: T 62 GLU cc_start: 0.7238 (mm-30) cc_final: 0.7019 (mm-30) REVERT: U 113 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.8276 (mp10) REVERT: V 7 ASP cc_start: 0.8197 (OUTLIER) cc_final: 0.7561 (t0) REVERT: V 125 MET cc_start: 0.8788 (mmm) cc_final: 0.8403 (mmm) REVERT: W 52 MET cc_start: 0.8270 (mmm) cc_final: 0.8047 (mmt) REVERT: Y 87 PHE cc_start: 0.8541 (OUTLIER) cc_final: 0.7718 (m-10) REVERT: Y 131 MET cc_start: 0.8849 (ttm) cc_final: 0.8573 (ttp) REVERT: Z 87 PHE cc_start: 0.8681 (OUTLIER) cc_final: 0.6404 (m-80) REVERT: Z 88 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7392 (mm-30) REVERT: a 90 LYS cc_start: 0.8291 (mmtp) cc_final: 0.7991 (mmtm) REVERT: a 110 ASN cc_start: 0.8855 (t0) cc_final: 0.8619 (t0) REVERT: b 131 MET cc_start: 0.8627 (ttm) cc_final: 0.8194 (ttm) REVERT: c 87 PHE cc_start: 0.8532 (OUTLIER) cc_final: 0.6004 (m-80) REVERT: d 48 GLU cc_start: 0.8791 (OUTLIER) cc_final: 0.7572 (tm-30) REVERT: d 123 ASP cc_start: 0.7615 (m-30) cc_final: 0.7292 (m-30) REVERT: e 279 ILE cc_start: 0.3255 (OUTLIER) cc_final: 0.2694 (mm) REVERT: e 675 VAL cc_start: 0.8941 (OUTLIER) cc_final: 0.8660 (m) REVERT: f 12 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7408 (mt-10) REVERT: f 279 ILE cc_start: 0.4554 (OUTLIER) cc_final: 0.4275 (mp) REVERT: f 476 ARG cc_start: 0.7658 (OUTLIER) cc_final: 0.7372 (mtt-85) REVERT: f 549 MET cc_start: 0.9132 (mtp) cc_final: 0.8797 (mtp) REVERT: f 605 GLU cc_start: 0.7860 (OUTLIER) cc_final: 0.6904 (mm-30) REVERT: g 689 MET cc_start: 0.8696 (OUTLIER) cc_final: 0.7208 (mpt) REVERT: h 89 ASN cc_start: 0.7418 (t0) cc_final: 0.6164 (m-40) REVERT: h 90 ARG cc_start: 0.7837 (OUTLIER) cc_final: 0.7632 (ttt180) REVERT: i 40 THR cc_start: 0.8811 (m) cc_final: 0.8524 (m) REVERT: i 105 MET cc_start: 0.8730 (ttm) cc_final: 0.8449 (ttp) REVERT: j 89 ASN cc_start: 0.6937 (t0) cc_final: 0.6175 (m-40) REVERT: j 184 MET cc_start: 0.7663 (mtp) cc_final: 0.7324 (mtt) REVERT: j 197 ASP cc_start: 0.8056 (m-30) cc_final: 0.7815 (m-30) REVERT: j 279 ILE cc_start: 0.4421 (OUTLIER) cc_final: 0.4113 (mp) REVERT: j 476 ARG cc_start: 0.7392 (OUTLIER) cc_final: 0.6694 (mtp180) REVERT: j 605 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.7012 (mt-10) REVERT: j 684 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.7690 (tmtm) REVERT: k 30 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7539 (tm-30) REVERT: k 35 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7385 (mt-10) REVERT: m 84 GLU cc_start: 0.7933 (OUTLIER) cc_final: 0.7375 (tm-30) REVERT: m 129 SER cc_start: 0.9266 (p) cc_final: 0.8993 (p) REVERT: m 130 MET cc_start: 0.8609 (ttm) cc_final: 0.8173 (ttp) REVERT: o 32 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.7073 (mt-10) REVERT: o 130 MET cc_start: 0.8541 (ttp) cc_final: 0.8286 (ttp) REVERT: q 14 ASP cc_start: 0.7190 (OUTLIER) cc_final: 0.6951 (t0) REVERT: q 139 GLU cc_start: 0.7803 (OUTLIER) cc_final: 0.7358 (tt0) REVERT: q 235 ASP cc_start: 0.8707 (m-30) cc_final: 0.8478 (m-30) REVERT: q 242 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.8004 (mt-10) REVERT: q 265 GLN cc_start: 0.8824 (OUTLIER) cc_final: 0.8434 (mt0) REVERT: q 283 GLU cc_start: 0.7924 (OUTLIER) cc_final: 0.7706 (mm-30) REVERT: r 103 ASN cc_start: 0.7669 (p0) cc_final: 0.7313 (m-40) REVERT: r 172 MET cc_start: 0.9047 (mmm) cc_final: 0.8713 (mmm) REVERT: r 242 GLU cc_start: 0.8420 (OUTLIER) cc_final: 0.8052 (mt-10) REVERT: r 265 GLN cc_start: 0.8744 (OUTLIER) cc_final: 0.8528 (mt0) REVERT: s 139 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7263 (tt0) REVERT: s 240 GLU cc_start: 0.8270 (OUTLIER) cc_final: 0.8020 (mm-30) REVERT: s 268 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7762 (tt0) REVERT: s 358 SER cc_start: 0.8391 (p) cc_final: 0.8046 (p) REVERT: s 503 ASP cc_start: 0.8137 (t70) cc_final: 0.7837 (t70) outliers start: 537 outliers final: 149 residues processed: 2612 average time/residue: 2.0099 time to fit residues: 7651.4636 Evaluate side-chains 2049 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1836 time to evaluate : 13.155 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 525 TYR Chi-restraints excluded: chain A residue 530 ASP Chi-restraints excluded: chain B residue 112 GLU Chi-restraints excluded: chain B residue 269 THR Chi-restraints excluded: chain B residue 306 ASN Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain C residue 6 LYS Chi-restraints excluded: chain C residue 84 LYS Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 263 GLU Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 466 LYS Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 530 ASP Chi-restraints excluded: chain D residue 188 ARG Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain D residue 230 ILE Chi-restraints excluded: chain D residue 269 THR Chi-restraints excluded: chain D residue 306 ASN Chi-restraints excluded: chain D residue 395 GLU Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 165 THR Chi-restraints excluded: chain E residue 273 LYS Chi-restraints excluded: chain E residue 360 LEU Chi-restraints excluded: chain E residue 368 LEU Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 469 GLU Chi-restraints excluded: chain E residue 525 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 230 ILE Chi-restraints excluded: chain F residue 269 THR Chi-restraints excluded: chain F residue 285 ASP Chi-restraints excluded: chain F residue 360 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 155 LEU Chi-restraints excluded: chain G residue 338 LEU Chi-restraints excluded: chain G residue 352 SER Chi-restraints excluded: chain G residue 358 SER Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 428 GLU Chi-restraints excluded: chain G residue 532 GLU Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 80 THR Chi-restraints excluded: chain H residue 111 LEU Chi-restraints excluded: chain H residue 514 ASP Chi-restraints excluded: chain H residue 894 LEU Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 158 ASP Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 352 SER Chi-restraints excluded: chain I residue 417 VAL Chi-restraints excluded: chain I residue 472 MET Chi-restraints excluded: chain I residue 693 SER Chi-restraints excluded: chain I residue 741 ILE Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 341 THR Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 454 ILE Chi-restraints excluded: chain J residue 542 SER Chi-restraints excluded: chain J residue 712 ARG Chi-restraints excluded: chain K residue 155 LEU Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 352 SER Chi-restraints excluded: chain K residue 414 LYS Chi-restraints excluded: chain K residue 417 VAL Chi-restraints excluded: chain K residue 426 GLN Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 686 LYS Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 745 MET Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 793 LEU Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 279 LYS Chi-restraints excluded: chain L residue 350 SER Chi-restraints excluded: chain L residue 393 THR Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 454 ILE Chi-restraints excluded: chain L residue 472 MET Chi-restraints excluded: chain L residue 626 GLN Chi-restraints excluded: chain L residue 666 LEU Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain N residue 25 ASN Chi-restraints excluded: chain N residue 48 ASP Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 159 GLU Chi-restraints excluded: chain O residue 80 ILE Chi-restraints excluded: chain O residue 85 VAL Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 120 SER Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain Q residue 15 LYS Chi-restraints excluded: chain Q residue 94 ILE Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 120 SER Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain S residue 21 THR Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 113 GLN Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain X residue 7 ASP Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Z residue 72 VAL Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 60 LYS Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 48 GLU Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 134 SER Chi-restraints excluded: chain e residue 240 THR Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain e residue 643 GLU Chi-restraints excluded: chain e residue 675 VAL Chi-restraints excluded: chain f residue 82 THR Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 476 ARG Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 605 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 132 SER Chi-restraints excluded: chain g residue 226 ASP Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 82 THR Chi-restraints excluded: chain h residue 90 ARG Chi-restraints excluded: chain h residue 209 GLU Chi-restraints excluded: chain h residue 240 THR Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 662 LEU Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 134 SER Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain j residue 57 SER Chi-restraints excluded: chain j residue 226 ASP Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 479 SER Chi-restraints excluded: chain j residue 605 GLU Chi-restraints excluded: chain j residue 684 LYS Chi-restraints excluded: chain k residue 30 GLU Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain k residue 127 ILE Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 117 ASP Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain u residue 14 VAL Chi-restraints excluded: chain v residue 14 VAL Chi-restraints excluded: chain q residue 14 ASP Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 283 GLU Chi-restraints excluded: chain q residue 531 ASP Chi-restraints excluded: chain q residue 568 SER Chi-restraints excluded: chain r residue 242 GLU Chi-restraints excluded: chain r residue 265 GLN Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 568 SER Chi-restraints excluded: chain s residue 130 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 240 GLU Chi-restraints excluded: chain s residue 242 GLU Chi-restraints excluded: chain s residue 268 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 950 optimal weight: 0.0270 chunk 530 optimal weight: 10.0000 chunk 1423 optimal weight: 0.0010 chunk 1165 optimal weight: 1.9990 chunk 471 optimal weight: 7.9990 chunk 1713 optimal weight: 2.9990 chunk 1851 optimal weight: 5.9990 chunk 1526 optimal weight: 20.0000 chunk 1699 optimal weight: 10.0000 chunk 584 optimal weight: 6.9990 chunk 1375 optimal weight: 0.9990 overall best weight: 1.2050 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 306 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 210 ASN B 317 GLN B 366 ASN B 380 GLN C 132 ASN ** C 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 ASN D 366 ASN D 535 GLN E 132 ASN ** E 348 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 317 GLN G 563 HIS ** G 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 134 GLN H 153 GLN H 406 ASN H 626 GLN H 661 GLN H 674 ASN H 775 ASN I 97 ASN I 149 HIS I 685 GLN ** I 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 70 ASN J 97 ASN J 134 GLN J 228 ASN J 661 GLN J 674 ASN J 684 ASN J 685 GLN K 97 ASN K 645 HIS ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 70 ASN L 321 ASN L 661 GLN L 684 ASN L 775 ASN N 40 GLN Q 109 HIS R 105 ASN T 136 ASN W 82 ASN Y 110 ASN Y 125 ASN Z 110 ASN a 127 GLN c 110 ASN d 110 ASN e 470 ASN e 543 HIS f 470 ASN f 659 GLN g 470 ASN h 470 ASN i 518 ASN j 470 ASN l 114 GLN l 141 ASN m 73 GLN n 141 ASN o 141 ASN p 140 GLN p 141 ASN t 33 GLN v 49 GLN q 105 GLN s 2 ASN Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7868 moved from start: 0.3549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.066 152604 Z= 0.159 Angle : 0.534 9.278 206895 Z= 0.298 Chirality : 0.044 0.561 23193 Planarity : 0.004 0.066 26952 Dihedral : 4.806 73.219 20195 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 3.84 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.50 % Favored : 97.44 % Rotamer: Outliers : 2.80 % Allowed : 13.56 % Favored : 83.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % 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: 0.25 (0.06), residues: 18888 helix: 1.59 (0.08), residues: 4914 sheet: 0.81 (0.08), residues: 4104 loop : -0.88 (0.06), residues: 9870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP o 109 HIS 0.007 0.001 HIS L 908 PHE 0.024 0.001 PHE C 519 TYR 0.019 0.001 TYR L 837 ARG 0.039 0.000 ARG F 160 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2452 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 455 poor density : 1997 time to evaluate : 13.417 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 246 MET cc_start: 0.8000 (mmm) cc_final: 0.7742 (tpt) REVERT: C 321 CYS cc_start: 0.5780 (m) cc_final: 0.5396 (m) REVERT: D 227 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7885 (mt) REVERT: D 271 GLU cc_start: 0.7275 (mt-10) cc_final: 0.6921 (mt-10) REVERT: D 306 ASN cc_start: 0.6947 (OUTLIER) cc_final: 0.6698 (p0) REVERT: D 395 GLU cc_start: 0.8135 (OUTLIER) cc_final: 0.7577 (mp0) REVERT: E 84 LYS cc_start: 0.7799 (OUTLIER) cc_final: 0.7570 (tttp) REVERT: E 188 ARG cc_start: 0.5675 (ptt-90) cc_final: 0.5380 (ptt-90) REVERT: E 212 GLU cc_start: 0.7465 (OUTLIER) cc_final: 0.7013 (tp30) REVERT: F 6 LYS cc_start: 0.7946 (OUTLIER) cc_final: 0.7744 (mmmt) REVERT: F 102 LEU cc_start: 0.8221 (mm) cc_final: 0.7931 (mt) REVERT: F 271 GLU cc_start: 0.7397 (mt-10) cc_final: 0.6987 (mt-10) REVERT: G 20 ARG cc_start: 0.6865 (mtp180) cc_final: 0.6272 (mtm180) REVERT: G 63 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7482 (mp0) REVERT: G 223 GLU cc_start: 0.7546 (OUTLIER) cc_final: 0.7109 (mp0) REVERT: G 289 LYS cc_start: 0.8030 (OUTLIER) cc_final: 0.7757 (ttmm) REVERT: G 426 GLN cc_start: 0.7686 (OUTLIER) cc_final: 0.7447 (mt0) REVERT: G 800 GLN cc_start: 0.8080 (mt0) cc_final: 0.7834 (mt0) REVERT: G 912 LYS cc_start: 0.7428 (mtpp) cc_final: 0.6923 (tptp) REVERT: H 80 THR cc_start: 0.8064 (m) cc_final: 0.7791 (p) REVERT: H 616 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8228 (tt) REVERT: H 726 GLN cc_start: 0.6795 (OUTLIER) cc_final: 0.6576 (pm20) REVERT: H 851 VAL cc_start: 0.7735 (t) cc_final: 0.7472 (p) REVERT: I 20 ARG cc_start: 0.6747 (mtp180) cc_final: 0.6486 (mtm180) REVERT: I 110 LYS cc_start: 0.8788 (OUTLIER) cc_final: 0.7999 (mmtp) REVERT: I 290 LEU cc_start: 0.8903 (OUTLIER) cc_final: 0.8597 (tp) REVERT: I 292 LYS cc_start: 0.8435 (OUTLIER) cc_final: 0.8221 (ttpt) REVERT: I 340 MET cc_start: 0.8456 (mmm) cc_final: 0.8211 (mmp) REVERT: I 360 THR cc_start: 0.8113 (p) cc_final: 0.7883 (t) REVERT: I 414 LYS cc_start: 0.8938 (OUTLIER) cc_final: 0.8630 (ttmt) REVERT: I 745 MET cc_start: 0.7455 (ttp) cc_final: 0.7211 (ptt) REVERT: I 784 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7076 (mp0) REVERT: I 811 GLN cc_start: 0.7857 (OUTLIER) cc_final: 0.7439 (tt0) REVERT: J 21 ASP cc_start: 0.5444 (m-30) cc_final: 0.5038 (t0) REVERT: J 92 GLU cc_start: 0.7255 (OUTLIER) cc_final: 0.6572 (tm-30) REVERT: J 241 MET cc_start: 0.7425 (ttt) cc_final: 0.7126 (ttt) REVERT: J 353 LYS cc_start: 0.7703 (mttp) cc_final: 0.7400 (mtpm) REVERT: J 454 ILE cc_start: 0.8539 (OUTLIER) cc_final: 0.8298 (mp) REVERT: J 542 SER cc_start: 0.7811 (OUTLIER) cc_final: 0.7584 (p) REVERT: J 712 ARG cc_start: 0.8197 (OUTLIER) cc_final: 0.7986 (mtt180) REVERT: J 768 GLU cc_start: 0.7338 (OUTLIER) cc_final: 0.6951 (tt0) REVERT: K 741 ILE cc_start: 0.8918 (OUTLIER) cc_final: 0.8524 (mp) REVERT: K 784 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7297 (mp0) REVERT: K 819 ARG cc_start: 0.8113 (ttm-80) cc_final: 0.7875 (ttm110) REVERT: L 107 GLN cc_start: 0.7018 (OUTLIER) cc_final: 0.6412 (tt0) REVERT: L 216 GLU cc_start: 0.7273 (tt0) cc_final: 0.6948 (tt0) REVERT: L 238 MET cc_start: 0.8606 (ptt) cc_final: 0.8369 (ptt) REVERT: L 620 MET cc_start: 0.8320 (OUTLIER) cc_final: 0.8047 (mtt) REVERT: L 823 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.7369 (mt-10) REVERT: L 845 PHE cc_start: 0.7093 (m-80) cc_final: 0.6884 (m-80) REVERT: M 80 ILE cc_start: 0.9005 (mt) cc_final: 0.8702 (mm) REVERT: M 225 GLN cc_start: 0.7307 (mt0) cc_final: 0.7024 (mt0) REVERT: N 130 MET cc_start: 0.8329 (ttp) cc_final: 0.8122 (ttp) REVERT: N 159 GLU cc_start: 0.8317 (OUTLIER) cc_final: 0.8071 (tt0) REVERT: N 180 GLU cc_start: 0.7871 (tt0) cc_final: 0.7436 (tt0) REVERT: N 209 ASN cc_start: 0.7744 (t0) cc_final: 0.7251 (t0) REVERT: N 212 ARG cc_start: 0.8187 (mmm160) cc_final: 0.7979 (mmm160) REVERT: O 187 MET cc_start: 0.8703 (mtm) cc_final: 0.8235 (mtp) REVERT: O 217 THR cc_start: 0.8597 (m) cc_final: 0.8344 (t) REVERT: P 154 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7296 (tp30) REVERT: Q 83 TYR cc_start: 0.7184 (m-80) cc_final: 0.6100 (m-80) REVERT: Q 130 MET cc_start: 0.8407 (ttp) cc_final: 0.8185 (ttp) REVERT: Q 172 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.7279 (mmt) REVERT: R 154 GLU cc_start: 0.8166 (OUTLIER) cc_final: 0.7332 (tp30) REVERT: R 159 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7588 (tt0) REVERT: R 212 ARG cc_start: 0.8190 (mmp80) cc_final: 0.7948 (mmp80) REVERT: T 18 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7653 (tt0) REVERT: T 94 GLU cc_start: 0.7593 (tt0) cc_final: 0.7175 (tt0) REVERT: U 40 GLU cc_start: 0.7556 (tm-30) cc_final: 0.6435 (tm-30) REVERT: U 113 GLN cc_start: 0.8493 (OUTLIER) cc_final: 0.8224 (mp10) REVERT: V 7 ASP cc_start: 0.8244 (OUTLIER) cc_final: 0.7655 (t0) REVERT: V 97 ASP cc_start: 0.7733 (OUTLIER) cc_final: 0.7200 (t70) REVERT: V 125 MET cc_start: 0.8712 (mmm) cc_final: 0.8297 (mmm) REVERT: X 27 LYS cc_start: 0.8623 (OUTLIER) cc_final: 0.8370 (mtmt) REVERT: Y 88 GLU cc_start: 0.7554 (OUTLIER) cc_final: 0.7216 (mt-10) REVERT: Y 131 MET cc_start: 0.8797 (ttm) cc_final: 0.8488 (ttp) REVERT: Z 88 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.6993 (mm-30) REVERT: Z 102 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7124 (mt-10) REVERT: a 88 GLU cc_start: 0.7487 (OUTLIER) cc_final: 0.7065 (mt-10) REVERT: a 94 LEU cc_start: 0.8620 (OUTLIER) cc_final: 0.8345 (tt) REVERT: a 110 ASN cc_start: 0.8657 (t0) cc_final: 0.8443 (t0) REVERT: b 131 MET cc_start: 0.8601 (ttm) cc_final: 0.8119 (ttm) REVERT: c 42 GLU cc_start: 0.8523 (OUTLIER) cc_final: 0.8018 (mm-30) REVERT: c 45 GLU cc_start: 0.9011 (OUTLIER) cc_final: 0.8722 (tt0) REVERT: c 87 PHE cc_start: 0.8503 (OUTLIER) cc_final: 0.5992 (m-80) REVERT: d 102 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.6916 (mp0) REVERT: d 123 ASP cc_start: 0.7648 (m-30) cc_final: 0.7314 (m-30) REVERT: e 279 ILE cc_start: 0.3650 (OUTLIER) cc_final: 0.2892 (mm) REVERT: e 669 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7513 (mt-10) REVERT: f 12 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7375 (mt-10) REVERT: f 13 GLU cc_start: 0.6851 (pm20) cc_final: 0.6577 (pm20) REVERT: f 184 MET cc_start: 0.7792 (mtm) cc_final: 0.7546 (mtm) REVERT: f 197 ASP cc_start: 0.7945 (OUTLIER) cc_final: 0.7626 (m-30) REVERT: f 279 ILE cc_start: 0.4863 (OUTLIER) cc_final: 0.4508 (mp) REVERT: g 89 ASN cc_start: 0.6614 (t0) cc_final: 0.5745 (m-40) REVERT: g 279 ILE cc_start: 0.5061 (OUTLIER) cc_final: 0.4495 (mp) REVERT: g 285 ASP cc_start: 0.4760 (m-30) cc_final: 0.4348 (p0) REVERT: g 689 MET cc_start: 0.8734 (OUTLIER) cc_final: 0.7172 (mpt) REVERT: h 89 ASN cc_start: 0.6620 (t0) cc_final: 0.6078 (m-40) REVERT: h 476 ARG cc_start: 0.7444 (OUTLIER) cc_final: 0.6327 (mtp85) REVERT: h 605 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7616 (mm-30) REVERT: i 40 THR cc_start: 0.8809 (m) cc_final: 0.8545 (m) REVERT: i 279 ILE cc_start: 0.4068 (OUTLIER) cc_final: 0.3557 (mp) REVERT: j 89 ASN cc_start: 0.6713 (t0) cc_final: 0.6160 (m-40) REVERT: j 184 MET cc_start: 0.7610 (mtp) cc_final: 0.7339 (mtt) REVERT: j 279 ILE cc_start: 0.4344 (OUTLIER) cc_final: 0.3985 (mp) REVERT: j 623 MET cc_start: 0.7304 (ttp) cc_final: 0.6919 (ttp) REVERT: k 35 GLU cc_start: 0.7689 (mt-10) cc_final: 0.7276 (mt-10) REVERT: l 53 GLN cc_start: 0.7876 (mt0) cc_final: 0.7542 (mm-40) REVERT: m 130 MET cc_start: 0.8617 (ttm) cc_final: 0.8079 (ttp) REVERT: n 135 GLU cc_start: 0.8585 (mt-10) cc_final: 0.8384 (mt-10) REVERT: o 32 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.7106 (mt-10) REVERT: o 130 MET cc_start: 0.8548 (ttp) cc_final: 0.8318 (ttp) REVERT: v 37 GLN cc_start: 0.8469 (mt0) cc_final: 0.8175 (mt0) REVERT: q 91 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8397 (mttm) REVERT: q 139 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.7277 (tt0) REVERT: q 242 GLU cc_start: 0.8128 (OUTLIER) cc_final: 0.7926 (mt-10) REVERT: q 265 GLN cc_start: 0.8815 (OUTLIER) cc_final: 0.8433 (mt0) REVERT: r 41 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7722 (tm-30) REVERT: r 130 GLU cc_start: 0.6596 (mm-30) cc_final: 0.6338 (mm-30) REVERT: r 156 GLN cc_start: 0.8725 (tt0) cc_final: 0.8211 (tm-30) REVERT: r 172 MET cc_start: 0.9049 (mmm) cc_final: 0.8524 (mmm) REVERT: r 265 GLN cc_start: 0.8652 (OUTLIER) cc_final: 0.8427 (mt0) REVERT: r 550 LYS cc_start: 0.9273 (OUTLIER) cc_final: 0.8018 (tptt) REVERT: s 49 ARG cc_start: 0.8178 (mtt-85) cc_final: 0.7955 (mtm180) REVERT: s 139 GLU cc_start: 0.7734 (OUTLIER) cc_final: 0.7150 (tt0) REVERT: s 240 GLU cc_start: 0.8305 (OUTLIER) cc_final: 0.8066 (mm-30) REVERT: s 242 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7747 (mt-10) REVERT: s 268 GLU cc_start: 0.8216 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: s 278 ASP cc_start: 0.7735 (OUTLIER) cc_final: 0.7404 (m-30) REVERT: s 358 SER cc_start: 0.8160 (p) cc_final: 0.7880 (p) REVERT: s 503 ASP cc_start: 0.8228 (t70) cc_final: 0.8004 (t70) outliers start: 455 outliers final: 147 residues processed: 2267 average time/residue: 2.0508 time to fit residues: 6786.4468 Evaluate side-chains 1975 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 216 poor density : 1759 time to evaluate : 13.145 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 117 CYS Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 306 ASN Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain B residue 191 CYS Chi-restraints excluded: chain B residue 232 ASP Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 483 GLU Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 469 GLU Chi-restraints excluded: chain C residue 503 MET Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 110 ASP Chi-restraints excluded: chain D residue 191 CYS Chi-restraints excluded: chain D residue 227 LEU Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 306 ASN Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 395 GLU Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 456 THR Chi-restraints excluded: chain E residue 84 LYS Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 285 ASP Chi-restraints excluded: chain F residue 360 LEU Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 145 GLN Chi-restraints excluded: chain G residue 223 GLU Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 338 LEU Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 406 ASN Chi-restraints excluded: chain H residue 514 ASP Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 626 GLN Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 726 GLN Chi-restraints excluded: chain H residue 894 LEU Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 292 LYS Chi-restraints excluded: chain I residue 414 LYS Chi-restraints excluded: chain I residue 417 VAL Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 693 SER Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 875 ASP Chi-restraints excluded: chain J residue 92 GLU Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 285 SER Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 377 GLU Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 454 ILE Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 542 SER Chi-restraints excluded: chain J residue 712 ARG Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 768 GLU Chi-restraints excluded: chain J residue 779 LYS Chi-restraints excluded: chain K residue 145 GLN Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 426 GLN Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 745 MET Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 910 GLN Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 58 SER Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 99 GLU Chi-restraints excluded: chain L residue 107 GLN Chi-restraints excluded: chain L residue 344 SER Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 514 ASP Chi-restraints excluded: chain L residue 620 MET Chi-restraints excluded: chain L residue 811 GLN Chi-restraints excluded: chain L residue 823 GLU Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 159 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain O residue 15 LYS Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 133 GLU Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 179 LYS Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 159 GLU Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 18 GLU Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 72 LEU Chi-restraints excluded: chain T residue 97 ASP Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 7 ASP Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 97 ASP Chi-restraints excluded: chain W residue 7 ASP Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain X residue 27 LYS Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 88 GLU Chi-restraints excluded: chain Y residue 95 THR Chi-restraints excluded: chain Z residue 72 VAL Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 102 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain c residue 42 GLU Chi-restraints excluded: chain c residue 45 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 72 VAL Chi-restraints excluded: chain d residue 102 GLU Chi-restraints excluded: chain d residue 108 THR Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 134 SER Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 595 MET Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain f residue 519 ASP Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 133 ASP Chi-restraints excluded: chain g residue 226 ASP Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 279 ILE Chi-restraints excluded: chain g residue 494 LEU Chi-restraints excluded: chain g residue 643 GLU Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 171 THR Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 421 PHE Chi-restraints excluded: chain h residue 461 SER Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 662 LEU Chi-restraints excluded: chain i residue 134 SER Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 348 GLU Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain j residue 57 SER Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 171 THR Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 91 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain r residue 41 GLU Chi-restraints excluded: chain r residue 265 GLN Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 550 LYS Chi-restraints excluded: chain s residue 87 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 240 GLU Chi-restraints excluded: chain s residue 242 GLU Chi-restraints excluded: chain s residue 268 GLU Chi-restraints excluded: chain s residue 278 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1693 optimal weight: 0.8980 chunk 1288 optimal weight: 0.8980 chunk 889 optimal weight: 5.9990 chunk 189 optimal weight: 8.9990 chunk 817 optimal weight: 9.9990 chunk 1150 optimal weight: 6.9990 chunk 1720 optimal weight: 0.5980 chunk 1821 optimal weight: 8.9990 chunk 898 optimal weight: 0.0370 chunk 1630 optimal weight: 9.9990 chunk 490 optimal weight: 9.9990 overall best weight: 1.6860 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 306 ASN B 380 GLN C 348 ASN D 366 ASN D 513 ASN D 535 GLN E 348 ASN F 317 GLN G 645 HIS H 626 GLN H 661 GLN H 684 ASN H 726 GLN H 775 ASN H 902 ASN I 563 HIS I 645 HIS ** I 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 910 GLN J 661 GLN J 684 ASN K 97 ASN K 134 GLN ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 321 ASN L 661 GLN L 684 ASN ** M 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 ASN R 105 ASN T 136 ASN Y 110 ASN Z 110 ASN d 110 ASN e 261 ASN f 261 ASN f 659 GLN h 543 HIS i 259 ASN i 470 ASN i 518 ASN l 114 GLN l 141 ASN o 141 ASN t 33 GLN t 49 GLN q 143 ASN q 314 ASN s 2 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7921 moved from start: 0.4010 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.092 152604 Z= 0.180 Angle : 0.541 10.279 206895 Z= 0.298 Chirality : 0.044 0.308 23193 Planarity : 0.004 0.074 26952 Dihedral : 4.668 26.735 20193 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 3.78 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.66 % Favored : 97.27 % Rotamer: Outliers : 3.33 % Allowed : 13.92 % Favored : 82.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % 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 (0.06), residues: 18888 helix: 1.62 (0.08), residues: 4998 sheet: 1.02 (0.08), residues: 3984 loop : -1.03 (0.06), residues: 9906 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP T 13 HIS 0.008 0.001 HIS H 827 PHE 0.027 0.002 PHE C 519 TYR 0.019 0.001 TYR L 470 ARG 0.011 0.000 ARG B 160 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2443 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 541 poor density : 1902 time to evaluate : 13.522 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 GLU cc_start: 0.7509 (mm-30) cc_final: 0.7275 (tp30) REVERT: A 53 MET cc_start: 0.8563 (mtt) cc_final: 0.8346 (mtt) REVERT: A 321 CYS cc_start: 0.5913 (m) cc_final: 0.5465 (m) REVERT: B 89 LYS cc_start: 0.8248 (OUTLIER) cc_final: 0.7858 (mttt) REVERT: B 101 GLU cc_start: 0.6094 (OUTLIER) cc_final: 0.5214 (tp30) REVERT: C 160 ARG cc_start: 0.6180 (OUTLIER) cc_final: 0.5780 (mtm-85) REVERT: C 321 CYS cc_start: 0.5747 (m) cc_final: 0.5500 (m) REVERT: C 380 GLN cc_start: 0.7300 (OUTLIER) cc_final: 0.6768 (mp10) REVERT: C 535 GLN cc_start: 0.6427 (pt0) cc_final: 0.6164 (pm20) REVERT: D 6 LYS cc_start: 0.7998 (OUTLIER) cc_final: 0.7691 (mmmt) REVERT: D 14 MET cc_start: 0.7840 (mmm) cc_final: 0.7528 (mmm) REVERT: D 188 ARG cc_start: 0.5295 (OUTLIER) cc_final: 0.4895 (ptt-90) REVERT: D 271 GLU cc_start: 0.7254 (mt-10) cc_final: 0.7054 (mt-10) REVERT: E 84 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7655 (tttp) REVERT: E 188 ARG cc_start: 0.5985 (ptt-90) cc_final: 0.5384 (ptt-90) REVERT: E 204 PRO cc_start: 0.7095 (Cg_endo) cc_final: 0.6846 (Cg_exo) REVERT: E 212 GLU cc_start: 0.7594 (OUTLIER) cc_final: 0.7058 (tt0) REVERT: E 335 THR cc_start: 0.6082 (OUTLIER) cc_final: 0.5808 (m) REVERT: F 271 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6979 (mt-10) REVERT: G 20 ARG cc_start: 0.7064 (mtp180) cc_final: 0.6383 (mtm180) REVERT: G 63 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7527 (mp0) REVERT: G 289 LYS cc_start: 0.8009 (OUTLIER) cc_final: 0.7745 (ttmm) REVERT: G 426 GLN cc_start: 0.7733 (OUTLIER) cc_final: 0.7486 (mt0) REVERT: G 741 ILE cc_start: 0.8952 (OUTLIER) cc_final: 0.8626 (pt) REVERT: G 800 GLN cc_start: 0.8065 (mt0) cc_final: 0.7758 (mt0) REVERT: G 912 LYS cc_start: 0.7377 (mtpp) cc_final: 0.6899 (tptp) REVERT: H 80 THR cc_start: 0.8244 (OUTLIER) cc_final: 0.8020 (p) REVERT: H 616 LEU cc_start: 0.8486 (OUTLIER) cc_final: 0.8105 (mt) REVERT: H 834 LEU cc_start: 0.6789 (mp) cc_final: 0.6354 (mt) REVERT: H 851 VAL cc_start: 0.7493 (t) cc_final: 0.7284 (p) REVERT: I 20 ARG cc_start: 0.6887 (mtp180) cc_final: 0.6623 (mtm180) REVERT: I 110 LYS cc_start: 0.8828 (OUTLIER) cc_final: 0.7996 (mmtp) REVERT: I 290 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8541 (tp) REVERT: I 292 LYS cc_start: 0.8500 (OUTLIER) cc_final: 0.8249 (ttpt) REVERT: I 340 MET cc_start: 0.8506 (mmm) cc_final: 0.8271 (mmt) REVERT: I 360 THR cc_start: 0.8263 (p) cc_final: 0.8057 (t) REVERT: I 532 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7163 (mt-10) REVERT: I 784 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7220 (mp0) REVERT: I 811 GLN cc_start: 0.7924 (OUTLIER) cc_final: 0.7515 (tt0) REVERT: J 21 ASP cc_start: 0.5764 (m-30) cc_final: 0.5437 (t0) REVERT: J 70 ASN cc_start: 0.7794 (OUTLIER) cc_final: 0.7285 (t0) REVERT: J 92 GLU cc_start: 0.7258 (OUTLIER) cc_final: 0.6771 (tm-30) REVERT: J 241 MET cc_start: 0.7747 (ttt) cc_final: 0.7425 (ttt) REVERT: J 383 ASP cc_start: 0.7242 (p0) cc_final: 0.5722 (p0) REVERT: J 384 GLU cc_start: 0.7565 (OUTLIER) cc_final: 0.7031 (mp0) REVERT: J 616 LEU cc_start: 0.8716 (OUTLIER) cc_final: 0.8486 (tt) REVERT: J 712 ARG cc_start: 0.8357 (OUTLIER) cc_final: 0.8147 (mtt180) REVERT: J 768 GLU cc_start: 0.7528 (OUTLIER) cc_final: 0.7087 (tt0) REVERT: J 826 ARG cc_start: 0.7021 (OUTLIER) cc_final: 0.5977 (ttt90) REVERT: J 829 LYS cc_start: 0.8327 (tptt) cc_final: 0.7749 (tppt) REVERT: K 266 LYS cc_start: 0.8403 (ptmm) cc_final: 0.7913 (mttm) REVERT: K 414 LYS cc_start: 0.8931 (OUTLIER) cc_final: 0.8538 (tmmt) REVERT: K 620 MET cc_start: 0.7425 (mpp) cc_final: 0.6943 (mtp) REVERT: K 741 ILE cc_start: 0.8894 (OUTLIER) cc_final: 0.8591 (mp) REVERT: K 784 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7327 (mp0) REVERT: K 793 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8166 (pt) REVERT: L 191 LYS cc_start: 0.7755 (mttm) cc_final: 0.7493 (mmtt) REVERT: L 216 GLU cc_start: 0.7392 (tt0) cc_final: 0.7048 (tt0) REVERT: L 238 MET cc_start: 0.8638 (ptt) cc_final: 0.8438 (ptt) REVERT: L 426 GLN cc_start: 0.8174 (OUTLIER) cc_final: 0.7177 (mt0) REVERT: L 768 GLU cc_start: 0.7622 (OUTLIER) cc_final: 0.7365 (tt0) REVERT: L 823 GLU cc_start: 0.7750 (OUTLIER) cc_final: 0.7525 (mt-10) REVERT: L 845 PHE cc_start: 0.7283 (m-80) cc_final: 0.6952 (m-80) REVERT: M 147 MET cc_start: 0.7373 (OUTLIER) cc_final: 0.7132 (mmt) REVERT: M 225 GLN cc_start: 0.7123 (mt0) cc_final: 0.6883 (mt0) REVERT: N 130 MET cc_start: 0.8363 (ttp) cc_final: 0.8145 (ttp) REVERT: N 159 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.7703 (tt0) REVERT: N 209 ASN cc_start: 0.7770 (t0) cc_final: 0.7204 (t0) REVERT: O 187 MET cc_start: 0.8692 (mtm) cc_final: 0.8138 (mtp) REVERT: O 217 THR cc_start: 0.8590 (m) cc_final: 0.8341 (t) REVERT: P 154 GLU cc_start: 0.8067 (OUTLIER) cc_final: 0.7319 (tp30) REVERT: Q 83 TYR cc_start: 0.7194 (m-80) cc_final: 0.6176 (m-80) REVERT: Q 130 MET cc_start: 0.8410 (ttp) cc_final: 0.8207 (ttp) REVERT: Q 172 MET cc_start: 0.8940 (OUTLIER) cc_final: 0.7259 (mmt) REVERT: R 154 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7281 (tp30) REVERT: R 212 ARG cc_start: 0.8225 (mmp80) cc_final: 0.7994 (mmp80) REVERT: T 20 GLU cc_start: 0.7687 (OUTLIER) cc_final: 0.7034 (mp0) REVERT: T 94 GLU cc_start: 0.7576 (tt0) cc_final: 0.7157 (tt0) REVERT: U 113 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8295 (mp10) REVERT: V 125 MET cc_start: 0.8679 (mmm) cc_final: 0.8303 (mmm) REVERT: W 95 LYS cc_start: 0.8151 (tttp) cc_final: 0.7891 (tptm) REVERT: X 27 LYS cc_start: 0.8704 (OUTLIER) cc_final: 0.8442 (mtmt) REVERT: Y 87 PHE cc_start: 0.8676 (OUTLIER) cc_final: 0.5869 (m-80) REVERT: Y 131 MET cc_start: 0.8752 (ttm) cc_final: 0.8424 (ttp) REVERT: Z 60 LYS cc_start: 0.8056 (OUTLIER) cc_final: 0.7636 (tttm) REVERT: Z 87 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.6507 (m-80) REVERT: Z 88 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7129 (mm-30) REVERT: Z 102 GLU cc_start: 0.7771 (OUTLIER) cc_final: 0.7112 (mt-10) REVERT: a 88 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.7170 (mt-10) REVERT: a 94 LEU cc_start: 0.8569 (OUTLIER) cc_final: 0.8258 (tt) REVERT: a 110 ASN cc_start: 0.8710 (t0) cc_final: 0.8494 (t0) REVERT: b 88 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7455 (mm-30) REVERT: b 131 MET cc_start: 0.8621 (ttm) cc_final: 0.8150 (ttm) REVERT: c 45 GLU cc_start: 0.9037 (OUTLIER) cc_final: 0.8763 (tt0) REVERT: c 87 PHE cc_start: 0.8656 (OUTLIER) cc_final: 0.6084 (m-80) REVERT: d 48 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.7600 (tm-30) REVERT: d 87 PHE cc_start: 0.8788 (OUTLIER) cc_final: 0.7238 (m-80) REVERT: d 102 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7006 (mp0) REVERT: d 123 ASP cc_start: 0.7735 (m-30) cc_final: 0.7419 (m-30) REVERT: e 669 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7522 (mt-10) REVERT: f 12 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7373 (mt-10) REVERT: f 41 LYS cc_start: 0.8064 (mttm) cc_final: 0.7826 (mttp) REVERT: f 197 ASP cc_start: 0.8153 (OUTLIER) cc_final: 0.7716 (m-30) REVERT: g 78 LYS cc_start: 0.7860 (OUTLIER) cc_final: 0.7460 (ttmm) REVERT: g 89 ASN cc_start: 0.6477 (t0) cc_final: 0.5683 (m-40) REVERT: g 130 ASP cc_start: 0.7701 (m-30) cc_final: 0.7382 (m-30) REVERT: g 226 ASP cc_start: 0.7335 (OUTLIER) cc_final: 0.7004 (t0) REVERT: g 285 ASP cc_start: 0.4382 (m-30) cc_final: 0.3934 (p0) REVERT: g 689 MET cc_start: 0.8736 (OUTLIER) cc_final: 0.7051 (mpt) REVERT: h 89 ASN cc_start: 0.6598 (t0) cc_final: 0.6085 (m-40) REVERT: h 352 ASP cc_start: 0.5928 (OUTLIER) cc_final: 0.5507 (t0) REVERT: h 354 ASN cc_start: 0.6870 (m-40) cc_final: 0.6274 (m-40) REVERT: h 476 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.6295 (mtp85) REVERT: h 605 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.6749 (mm-30) REVERT: i 40 THR cc_start: 0.8942 (m) cc_final: 0.8713 (m) REVERT: i 79 LEU cc_start: 0.8344 (mt) cc_final: 0.8144 (mt) REVERT: i 259 ASN cc_start: 0.6537 (OUTLIER) cc_final: 0.6313 (p0) REVERT: i 279 ILE cc_start: 0.4193 (OUTLIER) cc_final: 0.3617 (mp) REVERT: i 669 GLU cc_start: 0.7760 (OUTLIER) cc_final: 0.7463 (mt-10) REVERT: j 89 ASN cc_start: 0.6696 (t0) cc_final: 0.6143 (m-40) REVERT: j 184 MET cc_start: 0.7689 (mtp) cc_final: 0.7474 (mtm) REVERT: j 476 ARG cc_start: 0.7404 (OUTLIER) cc_final: 0.6609 (mtp180) REVERT: j 544 GLU cc_start: 0.6996 (OUTLIER) cc_final: 0.6773 (tp30) REVERT: j 623 MET cc_start: 0.7306 (ttp) cc_final: 0.6958 (ttp) REVERT: k 35 GLU cc_start: 0.7691 (mt-10) cc_final: 0.7272 (mt-10) REVERT: l 53 GLN cc_start: 0.8001 (mt0) cc_final: 0.7711 (mm-40) REVERT: m 23 GLU cc_start: 0.7257 (OUTLIER) cc_final: 0.6775 (tt0) REVERT: m 84 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7375 (tm-30) REVERT: m 130 MET cc_start: 0.8607 (ttm) cc_final: 0.8132 (ttp) REVERT: o 32 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.7287 (mt-10) REVERT: o 130 MET cc_start: 0.8589 (ttp) cc_final: 0.8372 (ttp) REVERT: v 50 LYS cc_start: 0.8486 (OUTLIER) cc_final: 0.8222 (ttmt) REVERT: q 139 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7355 (tt0) REVERT: q 242 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7951 (mt-10) REVERT: q 265 GLN cc_start: 0.8839 (OUTLIER) cc_final: 0.8479 (mt0) REVERT: r 41 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7755 (tm-30) REVERT: r 172 MET cc_start: 0.9114 (mmm) cc_final: 0.8693 (mmm) REVERT: r 242 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.8091 (mt-10) REVERT: r 265 GLN cc_start: 0.8713 (OUTLIER) cc_final: 0.8511 (mt0) REVERT: r 461 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7736 (tt0) REVERT: r 550 LYS cc_start: 0.9264 (OUTLIER) cc_final: 0.8027 (tptt) REVERT: s 49 ARG cc_start: 0.8279 (mtt-85) cc_final: 0.8039 (mtm180) REVERT: s 139 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7279 (tt0) REVERT: s 240 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.8104 (mm-30) REVERT: s 268 GLU cc_start: 0.8217 (OUTLIER) cc_final: 0.7715 (tt0) REVERT: s 278 ASP cc_start: 0.7815 (OUTLIER) cc_final: 0.7462 (m-30) REVERT: s 358 SER cc_start: 0.8130 (p) cc_final: 0.7900 (m) REVERT: s 503 ASP cc_start: 0.8281 (t70) cc_final: 0.8077 (t70) outliers start: 541 outliers final: 214 residues processed: 2261 average time/residue: 2.0626 time to fit residues: 6791.3677 Evaluate side-chains 2042 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 298 poor density : 1744 time to evaluate : 13.169 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 117 CYS Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 456 THR Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain B residue 89 LYS Chi-restraints excluded: chain B residue 101 GLU Chi-restraints excluded: chain B residue 191 CYS Chi-restraints excluded: chain B residue 269 THR Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 468 VAL Chi-restraints excluded: chain B residue 483 GLU Chi-restraints excluded: chain C residue 109 ILE Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 466 LYS Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 469 GLU Chi-restraints excluded: chain C residue 494 ASP Chi-restraints excluded: chain C residue 503 MET Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain C residue 530 ASP Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 73 GLU Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 188 ARG Chi-restraints excluded: chain D residue 269 THR Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 375 GLU Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 519 PHE Chi-restraints excluded: chain E residue 84 LYS Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 165 THR Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 335 THR Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 469 GLU Chi-restraints excluded: chain E residue 503 MET Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 269 THR Chi-restraints excluded: chain F residue 360 LEU Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 530 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 145 GLN Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 338 LEU Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 741 ILE Chi-restraints excluded: chain G residue 746 VAL Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain H residue 80 THR Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 382 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 514 ASP Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 636 SER Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 894 LEU Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 182 ASP Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 292 LYS Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 350 SER Chi-restraints excluded: chain I residue 417 VAL Chi-restraints excluded: chain I residue 532 GLU Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain I residue 875 ASP Chi-restraints excluded: chain J residue 70 ASN Chi-restraints excluded: chain J residue 76 VAL Chi-restraints excluded: chain J residue 92 GLU Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 341 THR Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 712 ARG Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 768 GLU Chi-restraints excluded: chain J residue 779 LYS Chi-restraints excluded: chain J residue 811 GLN Chi-restraints excluded: chain J residue 826 ARG Chi-restraints excluded: chain K residue 97 ASN Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 311 LEU Chi-restraints excluded: chain K residue 338 LEU Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 414 LYS Chi-restraints excluded: chain K residue 574 THR Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 745 MET Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 793 LEU Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 884 ILE Chi-restraints excluded: chain L residue 58 SER Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 99 GLU Chi-restraints excluded: chain L residue 341 THR Chi-restraints excluded: chain L residue 344 SER Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 426 GLN Chi-restraints excluded: chain L residue 514 ASP Chi-restraints excluded: chain L residue 666 LEU Chi-restraints excluded: chain L residue 768 GLU Chi-restraints excluded: chain L residue 790 GLN Chi-restraints excluded: chain L residue 811 GLN Chi-restraints excluded: chain L residue 823 GLU Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 159 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain O residue 15 LYS Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 133 GLU Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain S residue 21 THR Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 99 THR Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 72 LEU Chi-restraints excluded: chain T residue 97 ASP Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 18 GLU Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain X residue 27 LYS Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 94 LEU Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Z residue 39 ASP Chi-restraints excluded: chain Z residue 60 LYS Chi-restraints excluded: chain Z residue 72 VAL Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 102 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain c residue 45 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain d residue 30 SER Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain d residue 48 GLU Chi-restraints excluded: chain d residue 72 VAL Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 102 GLU Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 134 SER Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain e residue 643 GLU Chi-restraints excluded: chain e residue 662 LEU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain f residue 171 THR Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 226 ASP Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 684 LYS Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 240 THR Chi-restraints excluded: chain h residue 352 ASP Chi-restraints excluded: chain h residue 461 SER Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 549 MET Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 605 GLU Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 259 ASN Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 348 GLU Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain i residue 669 GLU Chi-restraints excluded: chain j residue 57 SER Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 226 ASP Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 544 GLU Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 130 MET Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 14 VAL Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain u residue 48 SER Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain r residue 41 GLU Chi-restraints excluded: chain r residue 242 GLU Chi-restraints excluded: chain r residue 265 GLN Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 461 GLU Chi-restraints excluded: chain r residue 550 LYS Chi-restraints excluded: chain s residue 87 GLU Chi-restraints excluded: chain s residue 130 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 240 GLU Chi-restraints excluded: chain s residue 268 GLU Chi-restraints excluded: chain s residue 278 ASP Chi-restraints excluded: chain s residue 543 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1516 optimal weight: 9.9990 chunk 1033 optimal weight: 9.9990 chunk 26 optimal weight: 8.9990 chunk 1355 optimal weight: 6.9990 chunk 751 optimal weight: 8.9990 chunk 1554 optimal weight: 9.9990 chunk 1258 optimal weight: 40.0000 chunk 2 optimal weight: 0.8980 chunk 929 optimal weight: 0.0370 chunk 1634 optimal weight: 9.9990 chunk 459 optimal weight: 5.9990 overall best weight: 4.5864 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 380 GLN D 366 ASN D 535 GLN E 91 GLN E 439 HIS F 317 GLN G 159 HIS G 728 ASN G 867 ASN H 626 GLN H 661 GLN H 684 ASN H 726 GLN I 159 HIS ** I 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 307 ASN J 661 GLN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 867 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 97 ASN ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 153 GLN L 321 ASN L 661 GLN L 684 ASN L 790 GLN ** L 867 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 ASN O 92 ASN O 109 HIS P 92 ASN R 105 ASN Y 110 ASN d 110 ASN e 261 ASN f 261 ASN f 659 GLN g 261 ASN h 261 ASN i 259 ASN i 518 ASN j 261 ASN l 114 GLN l 141 ASN m 114 GLN p 53 GLN u 9 HIS u 41 GLN s 2 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8025 moved from start: 0.4447 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.104 152604 Z= 0.373 Angle : 0.708 11.416 206895 Z= 0.387 Chirality : 0.050 0.512 23193 Planarity : 0.006 0.067 26952 Dihedral : 5.263 34.305 20193 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 3.97 Ramachandran Plot: Outliers : 0.07 % Allowed : 3.84 % Favored : 96.09 % Rotamer: Outliers : 4.05 % Allowed : 13.86 % Favored : 82.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.06), residues: 18888 helix: 1.18 (0.07), residues: 5028 sheet: 0.69 (0.08), residues: 3837 loop : -1.37 (0.05), residues: 10023 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP J 835 HIS 0.011 0.002 HIS K 114 PHE 0.047 0.003 PHE D 519 TYR 0.028 0.002 TYR N 104 ARG 0.010 0.001 ARG F 160 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2470 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 659 poor density : 1811 time to evaluate : 13.433 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 91 GLN cc_start: 0.7938 (OUTLIER) cc_final: 0.6934 (mp-120) REVERT: B 89 LYS cc_start: 0.8344 (OUTLIER) cc_final: 0.8020 (mtmt) REVERT: B 101 GLU cc_start: 0.6575 (OUTLIER) cc_final: 0.5783 (tp30) REVERT: B 263 GLU cc_start: 0.6419 (OUTLIER) cc_final: 0.6144 (pt0) REVERT: B 521 MET cc_start: 0.6248 (tpp) cc_final: 0.5937 (mmp) REVERT: C 89 LYS cc_start: 0.8423 (OUTLIER) cc_final: 0.8161 (mttt) REVERT: C 131 LYS cc_start: 0.6600 (tmmt) cc_final: 0.6398 (tttt) REVERT: C 297 LYS cc_start: 0.7413 (mtpt) cc_final: 0.7210 (mmmt) REVERT: C 380 GLN cc_start: 0.7252 (OUTLIER) cc_final: 0.6593 (mt0) REVERT: D 6 LYS cc_start: 0.7963 (OUTLIER) cc_final: 0.7688 (mmmt) REVERT: D 14 MET cc_start: 0.7982 (mmm) cc_final: 0.7721 (mmm) REVERT: D 102 LEU cc_start: 0.8370 (mm) cc_final: 0.8066 (mt) REVERT: D 188 ARG cc_start: 0.5846 (OUTLIER) cc_final: 0.5476 (ptt-90) REVERT: D 230 ILE cc_start: 0.8006 (OUTLIER) cc_final: 0.7733 (mp) REVERT: D 271 GLU cc_start: 0.7374 (mt-10) cc_final: 0.7165 (mt-10) REVERT: D 395 GLU cc_start: 0.8098 (OUTLIER) cc_final: 0.6930 (mp0) REVERT: D 525 TYR cc_start: 0.7261 (OUTLIER) cc_final: 0.6153 (m-80) REVERT: E 84 LYS cc_start: 0.8157 (OUTLIER) cc_final: 0.7820 (tttp) REVERT: E 123 ARG cc_start: 0.6802 (OUTLIER) cc_final: 0.6455 (mtt180) REVERT: E 188 ARG cc_start: 0.6718 (ptt-90) cc_final: 0.6243 (ptt-90) REVERT: E 212 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7278 (tp30) REVERT: F 271 GLU cc_start: 0.7404 (mt-10) cc_final: 0.7050 (mt-10) REVERT: F 380 GLN cc_start: 0.7389 (OUTLIER) cc_final: 0.6692 (mt0) REVERT: F 494 ASP cc_start: 0.6309 (OUTLIER) cc_final: 0.5836 (m-30) REVERT: G 20 ARG cc_start: 0.7372 (mtp180) cc_final: 0.6725 (mtm180) REVERT: G 63 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7619 (mp0) REVERT: G 110 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8617 (mmtp) REVERT: G 426 GLN cc_start: 0.7897 (OUTLIER) cc_final: 0.7619 (mt0) REVERT: G 494 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7216 (mt-10) REVERT: G 532 GLU cc_start: 0.7695 (OUTLIER) cc_final: 0.7417 (mt-10) REVERT: G 741 ILE cc_start: 0.8992 (OUTLIER) cc_final: 0.8738 (pt) REVERT: G 800 GLN cc_start: 0.8178 (mt0) cc_final: 0.7773 (mt0) REVERT: G 912 LYS cc_start: 0.7539 (mtpp) cc_final: 0.6861 (tptp) REVERT: H 107 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7508 (mt0) REVERT: H 616 LEU cc_start: 0.8565 (OUTLIER) cc_final: 0.8159 (mt) REVERT: H 834 LEU cc_start: 0.6941 (mp) cc_final: 0.6501 (mt) REVERT: I 290 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8664 (tp) REVERT: I 613 GLN cc_start: 0.8122 (mm110) cc_final: 0.7918 (mm-40) REVERT: I 726 GLN cc_start: 0.7144 (OUTLIER) cc_final: 0.6683 (pt0) REVERT: I 784 GLU cc_start: 0.8038 (OUTLIER) cc_final: 0.7293 (mp0) REVERT: I 811 GLN cc_start: 0.7978 (OUTLIER) cc_final: 0.7598 (tt0) REVERT: I 852 LYS cc_start: 0.7658 (tttt) cc_final: 0.6095 (pttm) REVERT: J 21 ASP cc_start: 0.6511 (m-30) cc_final: 0.6026 (t0) REVERT: J 92 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.6548 (tm-30) REVERT: J 373 THR cc_start: 0.8795 (OUTLIER) cc_final: 0.8526 (t) REVERT: J 383 ASP cc_start: 0.7280 (p0) cc_final: 0.6038 (p0) REVERT: J 384 GLU cc_start: 0.7550 (OUTLIER) cc_final: 0.7102 (mp0) REVERT: J 616 LEU cc_start: 0.8711 (OUTLIER) cc_final: 0.8386 (tt) REVERT: J 677 ILE cc_start: 0.8162 (OUTLIER) cc_final: 0.7897 (mp) REVERT: J 712 ARG cc_start: 0.8564 (OUTLIER) cc_final: 0.8305 (mtt180) REVERT: J 764 GLU cc_start: 0.8174 (OUTLIER) cc_final: 0.7618 (tp30) REVERT: J 826 ARG cc_start: 0.7311 (OUTLIER) cc_final: 0.6486 (ttt180) REVERT: K 63 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7520 (mp0) REVERT: K 110 LYS cc_start: 0.8802 (OUTLIER) cc_final: 0.8298 (mmtp) REVERT: K 231 ILE cc_start: 0.7695 (OUTLIER) cc_final: 0.7493 (pt) REVERT: K 266 LYS cc_start: 0.8556 (OUTLIER) cc_final: 0.7980 (mttm) REVERT: K 494 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.7051 (mt-10) REVERT: K 741 ILE cc_start: 0.8909 (OUTLIER) cc_final: 0.8659 (mp) REVERT: K 768 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7884 (tt0) REVERT: K 784 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7416 (mp0) REVERT: K 809 LYS cc_start: 0.8414 (OUTLIER) cc_final: 0.7883 (ttpt) REVERT: L 107 GLN cc_start: 0.7756 (OUTLIER) cc_final: 0.7444 (tp40) REVERT: L 191 LYS cc_start: 0.8023 (mttm) cc_final: 0.7732 (mmtt) REVERT: L 216 GLU cc_start: 0.7649 (tt0) cc_final: 0.7295 (tt0) REVERT: L 373 THR cc_start: 0.8786 (OUTLIER) cc_final: 0.8561 (t) REVERT: L 383 ASP cc_start: 0.7062 (p0) cc_final: 0.6220 (p0) REVERT: L 384 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.6781 (mp0) REVERT: L 416 THR cc_start: 0.9099 (OUTLIER) cc_final: 0.8874 (p) REVERT: L 426 GLN cc_start: 0.8519 (OUTLIER) cc_final: 0.7633 (mt0) REVERT: L 698 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7877 (mt0) REVERT: L 726 GLN cc_start: 0.7099 (OUTLIER) cc_final: 0.6560 (pm20) REVERT: L 764 GLU cc_start: 0.8277 (OUTLIER) cc_final: 0.7688 (tt0) REVERT: L 823 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7927 (mt-10) REVERT: L 826 ARG cc_start: 0.7338 (OUTLIER) cc_final: 0.6313 (ttt180) REVERT: M 154 GLU cc_start: 0.8249 (OUTLIER) cc_final: 0.7985 (tt0) REVERT: M 171 ASP cc_start: 0.8229 (OUTLIER) cc_final: 0.8015 (t0) REVERT: M 225 GLN cc_start: 0.7110 (mt0) cc_final: 0.6764 (mt0) REVERT: N 154 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7103 (tm-30) REVERT: N 159 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.7715 (tt0) REVERT: N 209 ASN cc_start: 0.7792 (t0) cc_final: 0.7221 (t0) REVERT: O 187 MET cc_start: 0.8688 (mtm) cc_final: 0.8224 (mtp) REVERT: O 217 THR cc_start: 0.8666 (m) cc_final: 0.8263 (t) REVERT: P 69 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7757 (mt-10) REVERT: P 154 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7482 (tp30) REVERT: Q 83 TYR cc_start: 0.7328 (m-80) cc_final: 0.6238 (m-80) REVERT: Q 172 MET cc_start: 0.8882 (OUTLIER) cc_final: 0.7337 (mmt) REVERT: R 154 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7379 (tp30) REVERT: T 20 GLU cc_start: 0.7803 (OUTLIER) cc_final: 0.7146 (mp0) REVERT: U 113 GLN cc_start: 0.8876 (OUTLIER) cc_final: 0.8538 (mp10) REVERT: V 125 MET cc_start: 0.8767 (mmm) cc_final: 0.8375 (mmm) REVERT: W 33 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6692 (mm-30) REVERT: W 95 LYS cc_start: 0.8198 (tttp) cc_final: 0.7955 (tptm) REVERT: X 27 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8511 (mtmt) REVERT: X 94 GLU cc_start: 0.7701 (tt0) cc_final: 0.7464 (tm-30) REVERT: Y 87 PHE cc_start: 0.8826 (OUTLIER) cc_final: 0.6561 (m-80) REVERT: Y 131 MET cc_start: 0.8778 (ttm) cc_final: 0.8468 (ttp) REVERT: Z 60 LYS cc_start: 0.8108 (OUTLIER) cc_final: 0.7772 (tttm) REVERT: Z 87 PHE cc_start: 0.8894 (OUTLIER) cc_final: 0.6859 (m-80) REVERT: Z 88 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7236 (mm-30) REVERT: Z 90 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8368 (mtpt) REVERT: a 87 PHE cc_start: 0.8928 (OUTLIER) cc_final: 0.7280 (m-80) REVERT: a 88 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7436 (mt-10) REVERT: a 94 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8595 (tt) REVERT: a 110 ASN cc_start: 0.8984 (t0) cc_final: 0.8740 (t0) REVERT: b 94 LEU cc_start: 0.8869 (OUTLIER) cc_final: 0.8601 (mt) REVERT: b 131 MET cc_start: 0.8664 (ttm) cc_final: 0.8179 (ttm) REVERT: c 42 GLU cc_start: 0.8525 (OUTLIER) cc_final: 0.8066 (mm-30) REVERT: c 87 PHE cc_start: 0.8833 (OUTLIER) cc_final: 0.6403 (m-80) REVERT: d 72 VAL cc_start: 0.8108 (OUTLIER) cc_final: 0.7878 (p) REVERT: d 87 PHE cc_start: 0.8926 (OUTLIER) cc_final: 0.7724 (m-80) REVERT: d 123 ASP cc_start: 0.7859 (m-30) cc_final: 0.7576 (m-30) REVERT: e 279 ILE cc_start: 0.3545 (OUTLIER) cc_final: 0.2886 (mm) REVERT: e 669 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7533 (mt-10) REVERT: e 684 LYS cc_start: 0.8700 (OUTLIER) cc_final: 0.7942 (ttpp) REVERT: f 12 GLU cc_start: 0.7806 (mm-30) cc_final: 0.7547 (mt-10) REVERT: f 197 ASP cc_start: 0.8498 (OUTLIER) cc_final: 0.7948 (m-30) REVERT: f 279 ILE cc_start: 0.5018 (OUTLIER) cc_final: 0.4670 (mp) REVERT: f 476 ARG cc_start: 0.7671 (mtm-85) cc_final: 0.7446 (mtt90) REVERT: g 78 LYS cc_start: 0.7982 (OUTLIER) cc_final: 0.7615 (ttmm) REVERT: g 89 ASN cc_start: 0.6463 (t0) cc_final: 0.5638 (m110) REVERT: g 130 ASP cc_start: 0.7905 (m-30) cc_final: 0.7518 (m-30) REVERT: g 226 ASP cc_start: 0.7571 (OUTLIER) cc_final: 0.7353 (t0) REVERT: g 285 ASP cc_start: 0.4709 (m-30) cc_final: 0.4212 (p0) REVERT: g 689 MET cc_start: 0.8562 (OUTLIER) cc_final: 0.6649 (mpt) REVERT: h 25 GLU cc_start: 0.6840 (OUTLIER) cc_final: 0.6592 (mt-10) REVERT: h 354 ASN cc_start: 0.6977 (m-40) cc_final: 0.6428 (m-40) REVERT: h 476 ARG cc_start: 0.7544 (OUTLIER) cc_final: 0.6266 (mtp85) REVERT: h 605 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7156 (mm-30) REVERT: h 641 LYS cc_start: 0.8908 (OUTLIER) cc_final: 0.8647 (ptmt) REVERT: i 40 THR cc_start: 0.8942 (m) cc_final: 0.8680 (m) REVERT: i 60 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.8113 (mp) REVERT: i 279 ILE cc_start: 0.4109 (OUTLIER) cc_final: 0.3580 (mp) REVERT: j 89 ASN cc_start: 0.7124 (t0) cc_final: 0.6354 (m-40) REVERT: j 184 MET cc_start: 0.7816 (mtp) cc_final: 0.7602 (mtm) REVERT: j 279 ILE cc_start: 0.4383 (OUTLIER) cc_final: 0.3971 (mp) REVERT: j 520 ARG cc_start: 0.7644 (mpt180) cc_final: 0.7403 (mmt-90) REVERT: j 605 GLU cc_start: 0.8136 (OUTLIER) cc_final: 0.7058 (mt-10) REVERT: j 623 MET cc_start: 0.7401 (ttp) cc_final: 0.7157 (ttp) REVERT: j 684 LYS cc_start: 0.8780 (OUTLIER) cc_final: 0.7689 (tmtm) REVERT: l 23 GLU cc_start: 0.6294 (OUTLIER) cc_final: 0.6065 (mt-10) REVERT: l 53 GLN cc_start: 0.8003 (mt0) cc_final: 0.7692 (mm-40) REVERT: l 62 ARG cc_start: 0.7670 (OUTLIER) cc_final: 0.6614 (ptm160) REVERT: m 23 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.6881 (tt0) REVERT: m 62 ARG cc_start: 0.8309 (OUTLIER) cc_final: 0.7588 (ptt-90) REVERT: m 84 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7511 (tm-30) REVERT: m 130 MET cc_start: 0.8591 (ttm) cc_final: 0.7959 (ttp) REVERT: o 32 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7490 (mt-10) REVERT: v 37 GLN cc_start: 0.8370 (mt0) cc_final: 0.8102 (mt0) REVERT: q 114 ASP cc_start: 0.7571 (t0) cc_final: 0.7351 (t0) REVERT: q 139 GLU cc_start: 0.7917 (OUTLIER) cc_final: 0.7490 (tt0) REVERT: q 242 GLU cc_start: 0.8338 (OUTLIER) cc_final: 0.7869 (mt-10) REVERT: q 265 GLN cc_start: 0.8834 (OUTLIER) cc_final: 0.8510 (mt0) REVERT: q 384 ASP cc_start: 0.8840 (t0) cc_final: 0.8412 (t70) REVERT: r 156 GLN cc_start: 0.8920 (tt0) cc_final: 0.8307 (tm-30) REVERT: r 242 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.8086 (mt-10) REVERT: r 461 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7744 (tt0) REVERT: r 550 LYS cc_start: 0.9247 (OUTLIER) cc_final: 0.8090 (tptt) REVERT: s 40 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.8458 (mttp) REVERT: s 49 ARG cc_start: 0.8359 (mtt-85) cc_final: 0.8047 (mtm180) REVERT: s 111 GLU cc_start: 0.8295 (OUTLIER) cc_final: 0.7940 (tm-30) REVERT: s 139 GLU cc_start: 0.7969 (OUTLIER) cc_final: 0.7275 (tt0) REVERT: s 268 GLU cc_start: 0.8319 (OUTLIER) cc_final: 0.7777 (tt0) REVERT: s 358 SER cc_start: 0.8195 (p) cc_final: 0.7971 (m) REVERT: s 485 LYS cc_start: 0.8464 (OUTLIER) cc_final: 0.8194 (mttp) REVERT: s 503 ASP cc_start: 0.8339 (t70) cc_final: 0.8052 (t0) outliers start: 659 outliers final: 290 residues processed: 2257 average time/residue: 2.1648 time to fit residues: 7207.9870 Evaluate side-chains 2079 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 404 poor density : 1675 time to evaluate : 13.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 GLN Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 117 CYS Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 199 LYS Chi-restraints excluded: chain A residue 276 GLU Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 334 THR Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain B residue 89 LYS Chi-restraints excluded: chain B residue 101 GLU Chi-restraints excluded: chain B residue 191 CYS Chi-restraints excluded: chain B residue 205 ILE Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 263 GLU Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 468 VAL Chi-restraints excluded: chain B residue 483 GLU Chi-restraints excluded: chain B residue 497 GLU Chi-restraints excluded: chain C residue 89 LYS Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 182 THR Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 273 LYS Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 466 LYS Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 469 GLU Chi-restraints excluded: chain C residue 483 GLU Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 188 ARG Chi-restraints excluded: chain D residue 230 ILE Chi-restraints excluded: chain D residue 269 THR Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 283 LEU Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 375 GLU Chi-restraints excluded: chain D residue 395 GLU Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 525 TYR Chi-restraints excluded: chain E residue 84 LYS Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 123 ARG Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 165 THR Chi-restraints excluded: chain E residue 182 THR Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 230 ILE Chi-restraints excluded: chain E residue 276 GLU Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 468 VAL Chi-restraints excluded: chain E residue 503 MET Chi-restraints excluded: chain E residue 525 TYR Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 360 LEU Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 380 GLN Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 494 ASP Chi-restraints excluded: chain F residue 522 LYS Chi-restraints excluded: chain F residue 530 ASP Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 110 LYS Chi-restraints excluded: chain G residue 117 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 338 LEU Chi-restraints excluded: chain G residue 341 THR Chi-restraints excluded: chain G residue 358 SER Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 532 GLU Chi-restraints excluded: chain G residue 602 SER Chi-restraints excluded: chain G residue 633 THR Chi-restraints excluded: chain G residue 741 ILE Chi-restraints excluded: chain G residue 746 VAL Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain G residue 905 ASN Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 107 GLN Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 382 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 636 SER Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 811 GLN Chi-restraints excluded: chain H residue 894 LEU Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 80 THR Chi-restraints excluded: chain I residue 83 SER Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 350 SER Chi-restraints excluded: chain I residue 494 GLU Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 726 GLN Chi-restraints excluded: chain I residue 746 VAL Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain J residue 58 SER Chi-restraints excluded: chain J residue 76 VAL Chi-restraints excluded: chain J residue 92 GLU Chi-restraints excluded: chain J residue 99 GLU Chi-restraints excluded: chain J residue 201 VAL Chi-restraints excluded: chain J residue 273 VAL Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 350 SER Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 472 MET Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 677 ILE Chi-restraints excluded: chain J residue 712 ARG Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 798 SER Chi-restraints excluded: chain J residue 811 GLN Chi-restraints excluded: chain J residue 826 ARG Chi-restraints excluded: chain K residue 63 GLU Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 117 LEU Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 231 ILE Chi-restraints excluded: chain K residue 266 LYS Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 341 THR Chi-restraints excluded: chain K residue 345 ASP Chi-restraints excluded: chain K residue 417 VAL Chi-restraints excluded: chain K residue 475 LEU Chi-restraints excluded: chain K residue 494 GLU Chi-restraints excluded: chain K residue 601 SER Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 745 MET Chi-restraints excluded: chain K residue 746 VAL Chi-restraints excluded: chain K residue 768 GLU Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 809 LYS Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 851 VAL Chi-restraints excluded: chain K residue 901 VAL Chi-restraints excluded: chain L residue 58 SER Chi-restraints excluded: chain L residue 70 ASN Chi-restraints excluded: chain L residue 76 VAL Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 99 GLU Chi-restraints excluded: chain L residue 107 GLN Chi-restraints excluded: chain L residue 201 VAL Chi-restraints excluded: chain L residue 285 SER Chi-restraints excluded: chain L residue 350 SER Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 384 GLU Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 416 THR Chi-restraints excluded: chain L residue 426 GLN Chi-restraints excluded: chain L residue 514 ASP Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 698 GLN Chi-restraints excluded: chain L residue 726 GLN Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 811 GLN Chi-restraints excluded: chain L residue 823 GLU Chi-restraints excluded: chain L residue 826 ARG Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 85 VAL Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 154 GLU Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain M residue 215 THR Chi-restraints excluded: chain M residue 217 THR Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 154 GLU Chi-restraints excluded: chain N residue 157 GLU Chi-restraints excluded: chain N residue 159 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 15 LYS Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain P residue 69 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 133 GLU Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain Q residue 15 LYS Chi-restraints excluded: chain Q residue 44 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 21 THR Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 66 SER Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 132 GLU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 44 SER Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 66 SER Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 45 THR Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 33 GLU Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 66 SER Chi-restraints excluded: chain X residue 27 LYS Chi-restraints excluded: chain X residue 44 SER Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 95 THR Chi-restraints excluded: chain Y residue 145 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Z residue 60 LYS Chi-restraints excluded: chain Z residue 72 VAL Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 90 LYS Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain a residue 145 THR Chi-restraints excluded: chain b residue 8 SER Chi-restraints excluded: chain b residue 41 GLU Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain c residue 42 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain d residue 72 VAL Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 90 LYS Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 134 SER Chi-restraints excluded: chain e residue 197 ASP Chi-restraints excluded: chain e residue 209 GLU Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 643 GLU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain e residue 684 LYS Chi-restraints excluded: chain f residue 46 SER Chi-restraints excluded: chain f residue 82 THR Chi-restraints excluded: chain f residue 171 THR Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 421 PHE Chi-restraints excluded: chain f residue 457 ILE Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 78 LYS Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 132 SER Chi-restraints excluded: chain g residue 226 ASP Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 643 GLU Chi-restraints excluded: chain g residue 684 LYS Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 25 GLU Chi-restraints excluded: chain h residue 156 ASP Chi-restraints excluded: chain h residue 171 THR Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 240 THR Chi-restraints excluded: chain h residue 273 VAL Chi-restraints excluded: chain h residue 461 SER Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 549 MET Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 605 GLU Chi-restraints excluded: chain h residue 641 LYS Chi-restraints excluded: chain i residue 60 LEU Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 348 GLU Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain i residue 623 MET Chi-restraints excluded: chain j residue 91 THR Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 171 THR Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 226 ASP Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 284 ASP Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 457 ILE Chi-restraints excluded: chain j residue 472 LYS Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 479 SER Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain j residue 605 GLU Chi-restraints excluded: chain j residue 684 LYS Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 129 SER Chi-restraints excluded: chain l residue 23 GLU Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 62 ARG Chi-restraints excluded: chain l residue 130 MET Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 62 ARG Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain m residue 127 ILE Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain n residue 33 ILE Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 129 SER Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 14 VAL Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain u residue 48 SER Chi-restraints excluded: chain v residue 14 VAL Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 226 VAL Chi-restraints excluded: chain r residue 242 GLU Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 461 GLU Chi-restraints excluded: chain r residue 469 LYS Chi-restraints excluded: chain r residue 550 LYS Chi-restraints excluded: chain s residue 40 LYS Chi-restraints excluded: chain s residue 87 GLU Chi-restraints excluded: chain s residue 111 GLU Chi-restraints excluded: chain s residue 130 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 165 VAL Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 226 VAL Chi-restraints excluded: chain s residue 268 GLU Chi-restraints excluded: chain s residue 360 SER Chi-restraints excluded: chain s residue 485 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 612 optimal weight: 0.0020 chunk 1639 optimal weight: 0.0980 chunk 359 optimal weight: 0.8980 chunk 1069 optimal weight: 0.8980 chunk 449 optimal weight: 0.8980 chunk 1822 optimal weight: 5.9990 chunk 1513 optimal weight: 6.9990 chunk 843 optimal weight: 4.9990 chunk 151 optimal weight: 6.9990 chunk 602 optimal weight: 0.9990 chunk 956 optimal weight: 6.9990 overall best weight: 0.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 439 HIS B 380 GLN B 535 GLN D 366 ASN D 380 GLN E 91 GLN F 317 GLN F 366 ASN G 35 GLN G 728 ASN H 153 GLN H 661 GLN H 684 ASN I 910 GLN J 153 GLN J 228 ASN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 905 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 915 ASN K 437 GLN L 172 GLN L 661 GLN ** L 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 209 ASN O 109 HIS P 46 ASN R 105 ASN W 82 ASN Y 127 GLN Z 110 ASN c 110 ASN d 110 ASN f 261 ASN g 202 GLN h 261 ASN i 89 ASN i 644 HIS j 261 ASN l 73 GLN l 114 GLN l 141 ASN n 53 GLN p 53 GLN t 41 GLN u 41 GLN s 2 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7927 moved from start: 0.4618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.091 152604 Z= 0.127 Angle : 0.490 9.861 206895 Z= 0.269 Chirality : 0.042 0.333 23193 Planarity : 0.004 0.054 26952 Dihedral : 4.611 26.341 20193 Min Nonbonded Distance : 2.062 Molprobity Statistics. All-atom Clashscore : 4.06 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.32 % Favored : 97.61 % Rotamer: Outliers : 2.24 % Allowed : 16.29 % Favored : 81.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % 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: 0.11 (0.06), residues: 18888 helix: 1.70 (0.08), residues: 4998 sheet: 0.92 (0.08), residues: 4107 loop : -1.23 (0.06), residues: 9783 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP J 835 HIS 0.005 0.001 HIS L 139 PHE 0.024 0.001 PHE D 519 TYR 0.018 0.001 TYR L 470 ARG 0.005 0.000 ARG B 351 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2218 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1853 time to evaluate : 13.457 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 14 MET cc_start: 0.7663 (mmt) cc_final: 0.7089 (mmp) REVERT: B 306 ASN cc_start: 0.7202 (p0) cc_final: 0.6702 (p0) REVERT: B 521 MET cc_start: 0.6269 (tpp) cc_final: 0.6023 (mmp) REVERT: C 160 ARG cc_start: 0.6129 (OUTLIER) cc_final: 0.5717 (mtm-85) REVERT: D 6 LYS cc_start: 0.8060 (OUTLIER) cc_final: 0.7734 (mmmt) REVERT: D 102 LEU cc_start: 0.8261 (mm) cc_final: 0.8035 (mt) REVERT: D 335 THR cc_start: 0.6870 (p) cc_final: 0.6434 (t) REVERT: E 188 ARG cc_start: 0.6130 (ptt-90) cc_final: 0.5508 (ptt-90) REVERT: F 101 GLU cc_start: 0.6083 (OUTLIER) cc_final: 0.5487 (tp30) REVERT: F 271 GLU cc_start: 0.7282 (mt-10) cc_final: 0.6908 (mt-10) REVERT: G 20 ARG cc_start: 0.7280 (mtp180) cc_final: 0.6834 (mtm180) REVERT: G 63 GLU cc_start: 0.7985 (OUTLIER) cc_final: 0.7480 (mp0) REVERT: G 110 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8519 (mmtp) REVERT: G 289 LYS cc_start: 0.7881 (OUTLIER) cc_final: 0.7649 (ttmm) REVERT: G 426 GLN cc_start: 0.7705 (OUTLIER) cc_final: 0.7434 (mt0) REVERT: G 494 GLU cc_start: 0.7507 (OUTLIER) cc_final: 0.7172 (mt-10) REVERT: G 741 ILE cc_start: 0.8934 (OUTLIER) cc_final: 0.8651 (pt) REVERT: G 800 GLN cc_start: 0.8066 (mt0) cc_final: 0.7688 (mt0) REVERT: G 912 LYS cc_start: 0.7472 (mtpp) cc_final: 0.6830 (tptp) REVERT: H 616 LEU cc_start: 0.8443 (OUTLIER) cc_final: 0.8199 (tt) REVERT: H 834 LEU cc_start: 0.6796 (mp) cc_final: 0.6440 (mt) REVERT: H 849 TYR cc_start: 0.7039 (t80) cc_final: 0.6633 (t80) REVERT: H 912 LYS cc_start: 0.7734 (OUTLIER) cc_final: 0.7450 (mtmt) REVERT: I 110 LYS cc_start: 0.8843 (OUTLIER) cc_final: 0.7984 (mmtp) REVERT: I 290 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8464 (tp) REVERT: I 322 LYS cc_start: 0.8219 (mtmm) cc_final: 0.8011 (mtpt) REVERT: I 634 ASP cc_start: 0.7069 (t70) cc_final: 0.6863 (t70) REVERT: I 706 ILE cc_start: 0.8682 (OUTLIER) cc_final: 0.8465 (mt) REVERT: I 726 GLN cc_start: 0.6426 (OUTLIER) cc_final: 0.6042 (pt0) REVERT: I 784 GLU cc_start: 0.7929 (OUTLIER) cc_final: 0.7346 (mp0) REVERT: J 373 THR cc_start: 0.8640 (OUTLIER) cc_final: 0.8326 (t) REVERT: J 383 ASP cc_start: 0.7264 (p0) cc_final: 0.6375 (p0) REVERT: J 384 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.6512 (mp0) REVERT: J 616 LEU cc_start: 0.8586 (OUTLIER) cc_final: 0.8310 (tt) REVERT: J 829 LYS cc_start: 0.8435 (tptt) cc_final: 0.7661 (tppt) REVERT: J 908 HIS cc_start: 0.7607 (m170) cc_final: 0.7367 (m170) REVERT: K 63 GLU cc_start: 0.8074 (OUTLIER) cc_final: 0.7392 (mp0) REVERT: K 110 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8318 (mmtp) REVERT: K 266 LYS cc_start: 0.8474 (ptmm) cc_final: 0.8013 (mttm) REVERT: K 426 GLN cc_start: 0.7669 (OUTLIER) cc_final: 0.7436 (mt0) REVERT: K 726 GLN cc_start: 0.6141 (OUTLIER) cc_final: 0.5899 (pt0) REVERT: K 741 ILE cc_start: 0.8847 (OUTLIER) cc_final: 0.8636 (pt) REVERT: K 784 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7345 (mp0) REVERT: L 191 LYS cc_start: 0.7987 (mttm) cc_final: 0.7684 (mmtt) REVERT: L 216 GLU cc_start: 0.7548 (tt0) cc_final: 0.7183 (tt0) REVERT: L 224 ILE cc_start: 0.8064 (mt) cc_final: 0.7826 (mt) REVERT: L 373 THR cc_start: 0.8695 (OUTLIER) cc_final: 0.8447 (t) REVERT: M 171 ASP cc_start: 0.8232 (OUTLIER) cc_final: 0.7978 (t0) REVERT: M 225 GLN cc_start: 0.7241 (mt0) cc_final: 0.6925 (mt0) REVERT: N 209 ASN cc_start: 0.7402 (t0) cc_final: 0.6904 (t0) REVERT: O 187 MET cc_start: 0.8619 (mtm) cc_final: 0.8177 (mtp) REVERT: O 217 THR cc_start: 0.8689 (m) cc_final: 0.8408 (t) REVERT: P 154 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7349 (tp30) REVERT: Q 83 TYR cc_start: 0.7340 (m-80) cc_final: 0.6224 (m-80) REVERT: Q 172 MET cc_start: 0.9001 (OUTLIER) cc_final: 0.7424 (mmt) REVERT: R 154 GLU cc_start: 0.8177 (OUTLIER) cc_final: 0.7364 (tp30) REVERT: T 20 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7091 (mp0) REVERT: T 100 GLN cc_start: 0.7233 (tt0) cc_final: 0.6984 (tt0) REVERT: U 113 GLN cc_start: 0.8727 (OUTLIER) cc_final: 0.8382 (mp10) REVERT: V 125 MET cc_start: 0.8747 (mmm) cc_final: 0.8347 (mmm) REVERT: W 95 LYS cc_start: 0.8205 (tttp) cc_final: 0.7982 (tptm) REVERT: X 94 GLU cc_start: 0.7550 (tt0) cc_final: 0.7306 (tm-30) REVERT: Y 15 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7458 (mt-10) REVERT: Y 87 PHE cc_start: 0.8632 (OUTLIER) cc_final: 0.6342 (m-80) REVERT: Y 131 MET cc_start: 0.8661 (ttm) cc_final: 0.8381 (ttp) REVERT: Z 87 PHE cc_start: 0.8738 (OUTLIER) cc_final: 0.6487 (m-80) REVERT: Z 102 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7126 (mt-10) REVERT: a 88 GLU cc_start: 0.7453 (OUTLIER) cc_final: 0.7121 (mt-10) REVERT: a 94 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8238 (tt) REVERT: a 110 ASN cc_start: 0.8642 (t0) cc_final: 0.8425 (t0) REVERT: b 106 LEU cc_start: 0.8768 (tp) cc_final: 0.8557 (tt) REVERT: b 131 MET cc_start: 0.8618 (ttm) cc_final: 0.8139 (ttm) REVERT: c 87 PHE cc_start: 0.8673 (OUTLIER) cc_final: 0.6135 (m-80) REVERT: d 72 VAL cc_start: 0.8115 (OUTLIER) cc_final: 0.7890 (p) REVERT: d 87 PHE cc_start: 0.8791 (OUTLIER) cc_final: 0.7301 (m-80) REVERT: d 102 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.6996 (mp0) REVERT: d 123 ASP cc_start: 0.7720 (m-30) cc_final: 0.7385 (m-30) REVERT: e 279 ILE cc_start: 0.3462 (OUTLIER) cc_final: 0.2816 (mm) REVERT: e 660 ASP cc_start: 0.7486 (m-30) cc_final: 0.7112 (m-30) REVERT: e 669 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7511 (mt-10) REVERT: f 12 GLU cc_start: 0.7839 (mm-30) cc_final: 0.7374 (mt-10) REVERT: f 41 LYS cc_start: 0.8116 (mttm) cc_final: 0.7805 (mttp) REVERT: f 188 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.7052 (t0) REVERT: f 197 ASP cc_start: 0.8206 (OUTLIER) cc_final: 0.7755 (m-30) REVERT: f 279 ILE cc_start: 0.5158 (OUTLIER) cc_final: 0.4895 (mp) REVERT: g 89 ASN cc_start: 0.6415 (t0) cc_final: 0.5642 (m110) REVERT: g 130 ASP cc_start: 0.7760 (m-30) cc_final: 0.7436 (m-30) REVERT: h 25 GLU cc_start: 0.6830 (mt-10) cc_final: 0.6492 (mt-10) REVERT: h 354 ASN cc_start: 0.6876 (m-40) cc_final: 0.6304 (m-40) REVERT: h 476 ARG cc_start: 0.7539 (OUTLIER) cc_final: 0.6349 (mtp85) REVERT: h 605 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7631 (mm-30) REVERT: h 641 LYS cc_start: 0.8783 (OUTLIER) cc_final: 0.8557 (ptmt) REVERT: i 279 ILE cc_start: 0.4042 (OUTLIER) cc_final: 0.3527 (mp) REVERT: j 89 ASN cc_start: 0.6908 (t0) cc_final: 0.6421 (m-40) REVERT: j 279 ILE cc_start: 0.4219 (OUTLIER) cc_final: 0.3823 (mp) REVERT: j 623 MET cc_start: 0.7210 (ttp) cc_final: 0.6859 (ttp) REVERT: m 130 MET cc_start: 0.8551 (ttm) cc_final: 0.8156 (ttp) REVERT: o 32 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7414 (mt-10) REVERT: u 43 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.9023 (mp) REVERT: v 37 GLN cc_start: 0.8382 (mt0) cc_final: 0.8121 (mt0) REVERT: v 50 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8199 (ttmt) REVERT: q 114 ASP cc_start: 0.7428 (t0) cc_final: 0.7174 (t0) REVERT: q 139 GLU cc_start: 0.7674 (OUTLIER) cc_final: 0.7296 (tt0) REVERT: q 242 GLU cc_start: 0.8161 (OUTLIER) cc_final: 0.7858 (mt-10) REVERT: q 265 GLN cc_start: 0.8797 (OUTLIER) cc_final: 0.8519 (mt0) REVERT: q 375 SER cc_start: 0.8698 (p) cc_final: 0.8491 (m) REVERT: r 172 MET cc_start: 0.9030 (mmm) cc_final: 0.8584 (mmm) REVERT: s 49 ARG cc_start: 0.8266 (mtt-85) cc_final: 0.8001 (mtm180) REVERT: s 111 GLU cc_start: 0.8110 (OUTLIER) cc_final: 0.7759 (tm-30) REVERT: s 503 ASP cc_start: 0.8278 (t70) cc_final: 0.7977 (t0) outliers start: 365 outliers final: 121 residues processed: 2077 average time/residue: 2.0727 time to fit residues: 6245.0215 Evaluate side-chains 1921 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 1742 time to evaluate : 13.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 230 ILE Chi-restraints excluded: chain A residue 306 ASN Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 503 MET Chi-restraints excluded: chain B residue 535 GLN Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 469 GLU Chi-restraints excluded: chain C residue 483 GLU Chi-restraints excluded: chain C residue 494 ASP Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain C residue 530 ASP Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 285 ASP Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 244 LYS Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 468 VAL Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 101 GLU Chi-restraints excluded: chain F residue 117 CYS Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 503 MET Chi-restraints excluded: chain F residue 530 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 110 LYS Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 620 MET Chi-restraints excluded: chain G residue 741 ILE Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 514 ASP Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 676 ASP Chi-restraints excluded: chain H residue 778 GLU Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 350 SER Chi-restraints excluded: chain I residue 353 LYS Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 706 ILE Chi-restraints excluded: chain I residue 726 GLN Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain I residue 875 ASP Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 779 LYS Chi-restraints excluded: chain K residue 63 GLU Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 426 GLN Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 285 SER Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 514 ASP Chi-restraints excluded: chain L residue 875 ASP Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 171 ASP Chi-restraints excluded: chain N residue 150 THR Chi-restraints excluded: chain N residue 157 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain Y residue 15 GLU Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 102 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 94 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain d residue 72 VAL Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 102 GLU Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 209 GLU Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 662 LEU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain f residue 188 ASP Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 284 ASP Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 481 ILE Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 641 LYS Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain j residue 40 THR Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 481 ILE Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain k residue 129 SER Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 116 THR Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain q residue 531 ASP Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain s residue 111 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1757 optimal weight: 5.9990 chunk 205 optimal weight: 6.9990 chunk 1038 optimal weight: 0.1980 chunk 1331 optimal weight: 0.0970 chunk 1031 optimal weight: 4.9990 chunk 1534 optimal weight: 8.9990 chunk 1017 optimal weight: 10.0000 chunk 1815 optimal weight: 5.9990 chunk 1136 optimal weight: 10.0000 chunk 1107 optimal weight: 10.0000 chunk 838 optimal weight: 9.9990 overall best weight: 3.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 366 ASN D 380 GLN E 91 GLN F 317 GLN H 153 GLN H 661 GLN H 684 ASN I 613 GLN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 867 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 661 GLN ** L 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 109 HIS O 164 GLN R 105 ASN Y 127 GLN Z 110 ASN d 110 ASN f 261 ASN h 261 ASN i 89 ASN i 518 ASN j 261 ASN j 550 ASN k 73 GLN l 53 GLN l 114 GLN m 114 GLN n 53 GLN n 81 ASN p 53 GLN t 41 GLN u 37 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 moved from start: 0.4686 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 152604 Z= 0.290 Angle : 0.613 10.486 206895 Z= 0.334 Chirality : 0.047 0.575 23193 Planarity : 0.005 0.068 26952 Dihedral : 4.878 30.187 20193 Min Nonbonded Distance : 1.931 Molprobity Statistics. All-atom Clashscore : 4.08 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.85 % Favored : 96.10 % Rotamer: Outliers : 3.08 % Allowed : 15.95 % Favored : 80.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % 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: -0.12 (0.06), residues: 18888 helix: 1.51 (0.08), residues: 4998 sheet: 0.80 (0.08), residues: 3930 loop : -1.34 (0.06), residues: 9960 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP L 835 HIS 0.010 0.002 HIS K 114 PHE 0.030 0.002 PHE B 519 TYR 0.025 0.002 TYR s 163 ARG 0.007 0.001 ARG c 81 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2261 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 1761 time to evaluate : 13.377 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 91 GLN cc_start: 0.7885 (OUTLIER) cc_final: 0.6906 (mp-120) REVERT: B 101 GLU cc_start: 0.6368 (OUTLIER) cc_final: 0.5588 (tp30) REVERT: B 306 ASN cc_start: 0.7176 (OUTLIER) cc_final: 0.6757 (p0) REVERT: B 521 MET cc_start: 0.6352 (tpp) cc_final: 0.6124 (mmp) REVERT: C 160 ARG cc_start: 0.6123 (OUTLIER) cc_final: 0.5658 (mtm-85) REVERT: C 380 GLN cc_start: 0.7209 (OUTLIER) cc_final: 0.6514 (mp10) REVERT: C 535 GLN cc_start: 0.6712 (OUTLIER) cc_final: 0.6491 (pm20) REVERT: D 6 LYS cc_start: 0.8083 (OUTLIER) cc_final: 0.7802 (mmmt) REVERT: D 525 TYR cc_start: 0.7316 (OUTLIER) cc_final: 0.6331 (m-80) REVERT: E 91 GLN cc_start: 0.7693 (OUTLIER) cc_final: 0.7273 (mp-120) REVERT: E 188 ARG cc_start: 0.6561 (ptt-90) cc_final: 0.5916 (ptt-90) REVERT: E 212 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7198 (tp30) REVERT: F 101 GLU cc_start: 0.6214 (OUTLIER) cc_final: 0.5577 (tp30) REVERT: F 271 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6977 (mt-10) REVERT: F 380 GLN cc_start: 0.7262 (OUTLIER) cc_final: 0.6559 (mt0) REVERT: F 494 ASP cc_start: 0.6285 (OUTLIER) cc_final: 0.5910 (m-30) REVERT: F 530 ASP cc_start: 0.5783 (OUTLIER) cc_final: 0.5551 (m-30) REVERT: G 20 ARG cc_start: 0.7352 (mtp180) cc_final: 0.6693 (mtm-85) REVERT: G 63 GLU cc_start: 0.8034 (OUTLIER) cc_final: 0.7506 (mp0) REVERT: G 110 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8655 (mmtp) REVERT: G 426 GLN cc_start: 0.7848 (OUTLIER) cc_final: 0.7550 (mt0) REVERT: G 494 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.7195 (mt-10) REVERT: G 532 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7385 (mt-10) REVERT: G 741 ILE cc_start: 0.8987 (OUTLIER) cc_final: 0.8764 (pt) REVERT: G 800 GLN cc_start: 0.8181 (mt0) cc_final: 0.7784 (mt0) REVERT: G 912 LYS cc_start: 0.7512 (mtpp) cc_final: 0.6817 (tptp) REVERT: H 177 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7287 (tt0) REVERT: H 616 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.8178 (mt) REVERT: H 636 SER cc_start: 0.8186 (OUTLIER) cc_final: 0.7962 (m) REVERT: H 800 GLN cc_start: 0.8707 (OUTLIER) cc_final: 0.8401 (mt0) REVERT: H 834 LEU cc_start: 0.6903 (mp) cc_final: 0.6497 (mt) REVERT: H 912 LYS cc_start: 0.7779 (OUTLIER) cc_final: 0.7521 (mtmt) REVERT: I 110 LYS cc_start: 0.8887 (OUTLIER) cc_final: 0.8097 (mmtp) REVERT: I 290 LEU cc_start: 0.8949 (OUTLIER) cc_final: 0.8514 (tp) REVERT: I 494 GLU cc_start: 0.7478 (OUTLIER) cc_final: 0.7102 (mt-10) REVERT: I 784 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7289 (mp0) REVERT: I 871 ILE cc_start: 0.7328 (OUTLIER) cc_final: 0.6892 (tt) REVERT: I 883 ASP cc_start: 0.7010 (t0) cc_final: 0.6661 (p0) REVERT: J 241 MET cc_start: 0.8029 (ttt) cc_final: 0.7809 (ttt) REVERT: J 373 THR cc_start: 0.8774 (OUTLIER) cc_final: 0.8484 (t) REVERT: J 383 ASP cc_start: 0.7299 (p0) cc_final: 0.6402 (p0) REVERT: J 384 GLU cc_start: 0.7431 (OUTLIER) cc_final: 0.6754 (mp0) REVERT: J 616 LEU cc_start: 0.8632 (OUTLIER) cc_final: 0.8328 (tt) REVERT: J 677 ILE cc_start: 0.8157 (OUTLIER) cc_final: 0.7941 (mp) REVERT: J 764 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7616 (tp30) REVERT: J 826 ARG cc_start: 0.7200 (OUTLIER) cc_final: 0.6045 (ttt90) REVERT: K 63 GLU cc_start: 0.8188 (OUTLIER) cc_final: 0.7469 (mp0) REVERT: K 88 LEU cc_start: 0.7737 (OUTLIER) cc_final: 0.7358 (tp) REVERT: K 110 LYS cc_start: 0.8807 (OUTLIER) cc_final: 0.8327 (mmtp) REVERT: K 266 LYS cc_start: 0.8516 (OUTLIER) cc_final: 0.8001 (mttm) REVERT: K 461 MET cc_start: 0.8432 (mmt) cc_final: 0.8177 (mmt) REVERT: K 726 GLN cc_start: 0.6450 (OUTLIER) cc_final: 0.6117 (pt0) REVERT: K 741 ILE cc_start: 0.8929 (OUTLIER) cc_final: 0.8647 (mp) REVERT: K 784 GLU cc_start: 0.8036 (OUTLIER) cc_final: 0.7381 (mp0) REVERT: K 791 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7147 (mp0) REVERT: L 99 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7201 (mp0) REVERT: L 191 LYS cc_start: 0.8023 (mttm) cc_final: 0.7726 (mmtt) REVERT: L 216 GLU cc_start: 0.7615 (tt0) cc_final: 0.7220 (tt0) REVERT: L 373 THR cc_start: 0.8795 (OUTLIER) cc_final: 0.8560 (t) REVERT: L 826 ARG cc_start: 0.7262 (OUTLIER) cc_final: 0.6158 (ttt90) REVERT: L 838 GLU cc_start: 0.6164 (OUTLIER) cc_final: 0.4960 (mt-10) REVERT: M 72 PHE cc_start: 0.8357 (OUTLIER) cc_final: 0.7949 (m-80) REVERT: M 147 MET cc_start: 0.7438 (OUTLIER) cc_final: 0.7169 (mmt) REVERT: M 225 GLN cc_start: 0.7248 (mt0) cc_final: 0.6987 (mt0) REVERT: N 209 ASN cc_start: 0.7569 (t0) cc_final: 0.7039 (t0) REVERT: O 187 MET cc_start: 0.8672 (mtm) cc_final: 0.8218 (mtp) REVERT: O 217 THR cc_start: 0.8658 (m) cc_final: 0.8315 (t) REVERT: P 154 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7392 (tp30) REVERT: Q 83 TYR cc_start: 0.7309 (m-80) cc_final: 0.6235 (m-80) REVERT: Q 172 MET cc_start: 0.8886 (OUTLIER) cc_final: 0.7400 (mmt) REVERT: R 154 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7367 (tp30) REVERT: T 20 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7162 (mp0) REVERT: T 94 GLU cc_start: 0.7595 (tt0) cc_final: 0.7182 (tt0) REVERT: U 113 GLN cc_start: 0.8786 (OUTLIER) cc_final: 0.8461 (mp10) REVERT: V 125 MET cc_start: 0.8724 (mmm) cc_final: 0.8412 (mmm) REVERT: W 95 LYS cc_start: 0.8213 (tttp) cc_final: 0.7983 (tptm) REVERT: X 94 GLU cc_start: 0.7660 (tt0) cc_final: 0.7423 (tm-30) REVERT: Y 15 GLU cc_start: 0.8018 (OUTLIER) cc_final: 0.7670 (mt-10) REVERT: Y 87 PHE cc_start: 0.8812 (OUTLIER) cc_final: 0.6583 (m-80) REVERT: Y 131 MET cc_start: 0.8692 (ttm) cc_final: 0.8385 (ttp) REVERT: Z 60 LYS cc_start: 0.8091 (OUTLIER) cc_final: 0.7718 (tttm) REVERT: Z 87 PHE cc_start: 0.8857 (OUTLIER) cc_final: 0.6842 (m-80) REVERT: Z 88 GLU cc_start: 0.7831 (OUTLIER) cc_final: 0.7259 (mm-30) REVERT: Z 90 LYS cc_start: 0.8587 (OUTLIER) cc_final: 0.8353 (mtpt) REVERT: Z 102 GLU cc_start: 0.7886 (OUTLIER) cc_final: 0.7322 (mt-10) REVERT: a 87 PHE cc_start: 0.8818 (OUTLIER) cc_final: 0.6764 (m-80) REVERT: a 88 GLU cc_start: 0.7572 (OUTLIER) cc_final: 0.7276 (mt-10) REVERT: a 94 LEU cc_start: 0.8804 (OUTLIER) cc_final: 0.8477 (tt) REVERT: a 110 ASN cc_start: 0.8888 (t0) cc_final: 0.8666 (t0) REVERT: b 94 LEU cc_start: 0.8798 (OUTLIER) cc_final: 0.8560 (mt) REVERT: b 131 MET cc_start: 0.8684 (ttm) cc_final: 0.8180 (ttm) REVERT: c 42 GLU cc_start: 0.8533 (OUTLIER) cc_final: 0.8105 (mm-30) REVERT: c 87 PHE cc_start: 0.8889 (OUTLIER) cc_final: 0.6306 (m-80) REVERT: d 48 GLU cc_start: 0.8840 (OUTLIER) cc_final: 0.7671 (tm-30) REVERT: d 87 PHE cc_start: 0.8891 (OUTLIER) cc_final: 0.7481 (m-80) REVERT: d 123 ASP cc_start: 0.7762 (m-30) cc_final: 0.7459 (m-30) REVERT: e 279 ILE cc_start: 0.3363 (OUTLIER) cc_final: 0.2696 (mm) REVERT: e 660 ASP cc_start: 0.7523 (m-30) cc_final: 0.7159 (m-30) REVERT: e 669 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7520 (mt-10) REVERT: f 12 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7382 (mt-10) REVERT: f 197 ASP cc_start: 0.8371 (OUTLIER) cc_final: 0.7851 (m-30) REVERT: f 279 ILE cc_start: 0.5155 (OUTLIER) cc_final: 0.4881 (mp) REVERT: g 89 ASN cc_start: 0.6419 (t0) cc_final: 0.5646 (m110) REVERT: g 130 ASP cc_start: 0.7859 (m-30) cc_final: 0.7520 (m-30) REVERT: g 226 ASP cc_start: 0.7491 (OUTLIER) cc_final: 0.7256 (t0) REVERT: h 25 GLU cc_start: 0.6836 (OUTLIER) cc_final: 0.6494 (mt-10) REVERT: h 197 ASP cc_start: 0.8117 (OUTLIER) cc_final: 0.7646 (m-30) REVERT: h 354 ASN cc_start: 0.7137 (m-40) cc_final: 0.6582 (m-40) REVERT: h 476 ARG cc_start: 0.7577 (OUTLIER) cc_final: 0.6287 (mtp85) REVERT: i 279 ILE cc_start: 0.4077 (OUTLIER) cc_final: 0.3534 (mp) REVERT: j 89 ASN cc_start: 0.6979 (t0) cc_final: 0.5774 (m-40) REVERT: j 279 ILE cc_start: 0.4247 (OUTLIER) cc_final: 0.3888 (mp) REVERT: j 605 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7048 (mt-10) REVERT: j 623 MET cc_start: 0.7351 (ttp) cc_final: 0.7032 (ttp) REVERT: m 23 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.6942 (tt0) REVERT: m 130 MET cc_start: 0.8630 (ttm) cc_final: 0.7924 (ttp) REVERT: o 32 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7485 (mt-10) REVERT: v 37 GLN cc_start: 0.8381 (mt0) cc_final: 0.8170 (mt0) REVERT: v 50 LYS cc_start: 0.8540 (OUTLIER) cc_final: 0.8312 (ttmt) REVERT: q 139 GLU cc_start: 0.7901 (OUTLIER) cc_final: 0.7462 (tt0) REVERT: q 242 GLU cc_start: 0.8267 (OUTLIER) cc_final: 0.7866 (mt-10) REVERT: q 265 GLN cc_start: 0.8813 (OUTLIER) cc_final: 0.8498 (mt0) REVERT: r 41 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7758 (tm-30) REVERT: r 75 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7746 (mt-10) REVERT: r 113 ARG cc_start: 0.8590 (OUTLIER) cc_final: 0.7862 (mtt-85) REVERT: r 172 MET cc_start: 0.9125 (mmm) cc_final: 0.8675 (mmm) REVERT: r 535 LYS cc_start: 0.8938 (OUTLIER) cc_final: 0.8656 (tmtm) REVERT: s 49 ARG cc_start: 0.8359 (mtt-85) cc_final: 0.8035 (mtm180) REVERT: s 111 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7934 (tm-30) REVERT: s 114 ASP cc_start: 0.7488 (t0) cc_final: 0.7225 (t0) REVERT: s 139 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7511 (tt0) REVERT: s 503 ASP cc_start: 0.8360 (t70) cc_final: 0.8095 (t0) outliers start: 500 outliers final: 240 residues processed: 2074 average time/residue: 2.0409 time to fit residues: 6151.6042 Evaluate side-chains 2044 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1711 time to evaluate : 13.096 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 GLN Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 117 CYS Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 199 LYS Chi-restraints excluded: chain A residue 230 ILE Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 306 ASN Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 532 ILE Chi-restraints excluded: chain B residue 91 GLN Chi-restraints excluded: chain B residue 101 GLU Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 306 ASN Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 468 VAL Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 182 THR Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 380 GLN Chi-restraints excluded: chain C residue 466 LYS Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain C residue 535 GLN Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 285 ASP Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 375 GLU Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 525 TYR Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 91 GLN Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 166 GLU Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 468 VAL Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 101 GLU Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 380 GLN Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 494 ASP Chi-restraints excluded: chain F residue 503 MET Chi-restraints excluded: chain F residue 530 ASP Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 110 LYS Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 145 GLN Chi-restraints excluded: chain G residue 338 LEU Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 532 GLU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 542 SER Chi-restraints excluded: chain G residue 602 SER Chi-restraints excluded: chain G residue 741 ILE Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain H residue 177 GLU Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 382 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 636 SER Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 676 ASP Chi-restraints excluded: chain H residue 778 GLU Chi-restraints excluded: chain H residue 800 GLN Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 80 THR Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 341 THR Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 353 LYS Chi-restraints excluded: chain I residue 417 VAL Chi-restraints excluded: chain I residue 494 GLU Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain I residue 871 ILE Chi-restraints excluded: chain I residue 875 ASP Chi-restraints excluded: chain I residue 901 VAL Chi-restraints excluded: chain J residue 58 SER Chi-restraints excluded: chain J residue 76 VAL Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 677 ILE Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 779 LYS Chi-restraints excluded: chain J residue 826 ARG Chi-restraints excluded: chain K residue 63 GLU Chi-restraints excluded: chain K residue 88 LEU Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 145 GLN Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 266 LYS Chi-restraints excluded: chain K residue 475 LEU Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 791 GLU Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 884 ILE Chi-restraints excluded: chain K residue 901 VAL Chi-restraints excluded: chain L residue 58 SER Chi-restraints excluded: chain L residue 70 ASN Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 99 GLU Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 350 SER Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 514 ASP Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 826 ARG Chi-restraints excluded: chain L residue 838 GLU Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 72 PHE Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 150 THR Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 133 GLU Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain Q residue 44 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 133 GLU Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 45 THR Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 30 SER Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 68 ILE Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 15 GLU Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 129 SER Chi-restraints excluded: chain Y residue 145 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Z residue 8 SER Chi-restraints excluded: chain Z residue 39 ASP Chi-restraints excluded: chain Z residue 60 LYS Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 90 LYS Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 102 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 145 THR Chi-restraints excluded: chain b residue 8 SER Chi-restraints excluded: chain b residue 41 GLU Chi-restraints excluded: chain b residue 90 LYS Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain c residue 42 GLU Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain d residue 48 GLU Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 90 LYS Chi-restraints excluded: chain d residue 94 LEU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain d residue 130 LYS Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 209 GLU Chi-restraints excluded: chain e residue 240 THR Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain e residue 689 MET Chi-restraints excluded: chain f residue 46 SER Chi-restraints excluded: chain f residue 171 THR Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 284 ASP Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 105 MET Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 132 SER Chi-restraints excluded: chain g residue 226 ASP Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 25 GLU Chi-restraints excluded: chain h residue 156 ASP Chi-restraints excluded: chain h residue 171 THR Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 240 THR Chi-restraints excluded: chain h residue 273 VAL Chi-restraints excluded: chain h residue 461 SER Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 479 SER Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 81 ASP Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 544 GLU Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain i residue 623 MET Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 171 THR Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain j residue 605 GLU Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 129 SER Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 130 MET Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 129 SER Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain q residue 568 SER Chi-restraints excluded: chain r residue 41 GLU Chi-restraints excluded: chain r residue 75 GLU Chi-restraints excluded: chain r residue 113 ARG Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 469 LYS Chi-restraints excluded: chain r residue 535 LYS Chi-restraints excluded: chain s residue 111 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 165 VAL Chi-restraints excluded: chain s residue 202 GLU Chi-restraints excluded: chain s residue 358 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1123 optimal weight: 1.9990 chunk 725 optimal weight: 6.9990 chunk 1084 optimal weight: 6.9990 chunk 546 optimal weight: 3.9990 chunk 356 optimal weight: 8.9990 chunk 351 optimal weight: 5.9990 chunk 1154 optimal weight: 0.9990 chunk 1237 optimal weight: 1.9990 chunk 897 optimal weight: 6.9990 chunk 169 optimal weight: 4.9990 chunk 1427 optimal weight: 8.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 535 GLN D 366 ASN E 91 GLN F 317 GLN G 269 ASN H 153 GLN H 394 ASN H 661 GLN ** H 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 726 GLN H 827 HIS ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 661 GLN ** L 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 109 HIS P 105 ASN R 105 ASN T 100 GLN c 110 ASN d 110 ASN f 261 ASN h 261 ASN i 89 ASN j 261 ASN j 659 GLN l 53 GLN l 114 GLN m 114 GLN n 53 GLN p 53 GLN p 81 ASN t 41 GLN s 2 ASN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7996 moved from start: 0.4796 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 152604 Z= 0.241 Angle : 0.576 10.458 206895 Z= 0.316 Chirality : 0.045 0.377 23193 Planarity : 0.005 0.061 26952 Dihedral : 4.838 29.845 20193 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.36 % Favored : 96.59 % Rotamer: Outliers : 3.03 % Allowed : 16.13 % Favored : 80.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % 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: -0.13 (0.06), residues: 18888 helix: 1.51 (0.08), residues: 5010 sheet: 0.79 (0.08), residues: 4026 loop : -1.39 (0.06), residues: 9852 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP L 835 HIS 0.008 0.001 HIS J 114 PHE 0.029 0.002 PHE B 519 TYR 0.021 0.002 TYR N 104 ARG 0.008 0.000 ARG c 81 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2244 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 492 poor density : 1752 time to evaluate : 13.090 Fit side-chains revert: symmetry clash REVERT: A 91 GLN cc_start: 0.7895 (OUTLIER) cc_final: 0.7013 (mp-120) REVERT: B 6 LYS cc_start: 0.8140 (OUTLIER) cc_final: 0.7758 (mtpm) REVERT: B 14 MET cc_start: 0.8063 (mmt) cc_final: 0.7384 (mmp) REVERT: B 306 ASN cc_start: 0.7224 (p0) cc_final: 0.6832 (p0) REVERT: B 521 MET cc_start: 0.6487 (tpp) cc_final: 0.6234 (mmp) REVERT: C 160 ARG cc_start: 0.6192 (OUTLIER) cc_final: 0.5931 (mtm-85) REVERT: D 6 LYS cc_start: 0.8112 (OUTLIER) cc_final: 0.7766 (mmmt) REVERT: D 188 ARG cc_start: 0.5873 (ptt-90) cc_final: 0.5135 (tmm160) REVERT: D 335 THR cc_start: 0.6817 (p) cc_final: 0.6431 (t) REVERT: D 491 LYS cc_start: 0.7793 (mmmm) cc_final: 0.7556 (tppp) REVERT: E 212 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7188 (tp30) REVERT: F 101 GLU cc_start: 0.6249 (OUTLIER) cc_final: 0.5624 (tp30) REVERT: F 271 GLU cc_start: 0.7299 (mt-10) cc_final: 0.6971 (mt-10) REVERT: G 20 ARG cc_start: 0.7413 (mtp180) cc_final: 0.6987 (mtm180) REVERT: G 63 GLU cc_start: 0.8050 (OUTLIER) cc_final: 0.7504 (mp0) REVERT: G 110 LYS cc_start: 0.8951 (OUTLIER) cc_final: 0.8650 (mmtp) REVERT: G 426 GLN cc_start: 0.7827 (OUTLIER) cc_final: 0.7533 (mt0) REVERT: G 494 GLU cc_start: 0.7609 (OUTLIER) cc_final: 0.7194 (mt-10) REVERT: G 532 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7390 (mt-10) REVERT: G 741 ILE cc_start: 0.8956 (OUTLIER) cc_final: 0.8753 (pt) REVERT: G 811 GLN cc_start: 0.8021 (OUTLIER) cc_final: 0.7653 (tt0) REVERT: G 912 LYS cc_start: 0.7490 (mtpp) cc_final: 0.6806 (tptp) REVERT: H 177 GLU cc_start: 0.7594 (OUTLIER) cc_final: 0.7305 (tt0) REVERT: H 616 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8157 (mt) REVERT: H 800 GLN cc_start: 0.8707 (OUTLIER) cc_final: 0.8405 (mt0) REVERT: H 834 LEU cc_start: 0.6800 (mp) cc_final: 0.6442 (mt) REVERT: H 912 LYS cc_start: 0.7767 (OUTLIER) cc_final: 0.7489 (mtmt) REVERT: I 110 LYS cc_start: 0.8833 (OUTLIER) cc_final: 0.7984 (mmtp) REVERT: I 290 LEU cc_start: 0.8934 (OUTLIER) cc_final: 0.8463 (tp) REVERT: I 494 GLU cc_start: 0.7484 (OUTLIER) cc_final: 0.7111 (mt-10) REVERT: I 726 GLN cc_start: 0.6900 (OUTLIER) cc_final: 0.6480 (pt0) REVERT: I 784 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7384 (mp0) REVERT: I 871 ILE cc_start: 0.7345 (OUTLIER) cc_final: 0.6896 (tt) REVERT: I 883 ASP cc_start: 0.7026 (t0) cc_final: 0.6665 (p0) REVERT: J 281 ARG cc_start: 0.8719 (OUTLIER) cc_final: 0.8412 (ttt-90) REVERT: J 373 THR cc_start: 0.8811 (OUTLIER) cc_final: 0.8522 (t) REVERT: J 383 ASP cc_start: 0.7274 (p0) cc_final: 0.6416 (p0) REVERT: J 384 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.6699 (mp0) REVERT: J 426 GLN cc_start: 0.8329 (OUTLIER) cc_final: 0.7822 (mp10) REVERT: J 616 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8302 (tt) REVERT: J 764 GLU cc_start: 0.8179 (OUTLIER) cc_final: 0.7604 (tp30) REVERT: K 63 GLU cc_start: 0.8144 (OUTLIER) cc_final: 0.7396 (mp0) REVERT: K 110 LYS cc_start: 0.8793 (OUTLIER) cc_final: 0.8324 (mmtp) REVERT: K 266 LYS cc_start: 0.8529 (OUTLIER) cc_final: 0.8014 (mttt) REVERT: K 461 MET cc_start: 0.8388 (mmt) cc_final: 0.8170 (mmt) REVERT: K 726 GLN cc_start: 0.6531 (OUTLIER) cc_final: 0.6237 (pt0) REVERT: K 741 ILE cc_start: 0.8911 (OUTLIER) cc_final: 0.8607 (mp) REVERT: K 784 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7351 (mp0) REVERT: K 791 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.7112 (mp0) REVERT: K 809 LYS cc_start: 0.8390 (OUTLIER) cc_final: 0.7860 (ttpt) REVERT: L 99 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7192 (mp0) REVERT: L 107 GLN cc_start: 0.7586 (OUTLIER) cc_final: 0.7264 (tp40) REVERT: L 281 ARG cc_start: 0.8548 (OUTLIER) cc_final: 0.8283 (ttt180) REVERT: L 373 THR cc_start: 0.8856 (OUTLIER) cc_final: 0.8627 (t) REVERT: L 426 GLN cc_start: 0.8376 (OUTLIER) cc_final: 0.7440 (mt0) REVERT: L 764 GLU cc_start: 0.8281 (OUTLIER) cc_final: 0.7705 (tt0) REVERT: L 826 ARG cc_start: 0.7319 (OUTLIER) cc_final: 0.6166 (ttt90) REVERT: L 838 GLU cc_start: 0.6144 (OUTLIER) cc_final: 0.4933 (mt-10) REVERT: L 888 ARG cc_start: 0.4473 (mtt90) cc_final: 0.3799 (ptp-170) REVERT: M 147 MET cc_start: 0.7425 (OUTLIER) cc_final: 0.7141 (mmt) REVERT: M 225 GLN cc_start: 0.7216 (mt0) cc_final: 0.6969 (mt0) REVERT: N 154 GLU cc_start: 0.8005 (OUTLIER) cc_final: 0.7071 (tm-30) REVERT: N 159 GLU cc_start: 0.8307 (OUTLIER) cc_final: 0.7804 (tt0) REVERT: N 209 ASN cc_start: 0.7541 (t0) cc_final: 0.6983 (t0) REVERT: N 215 THR cc_start: 0.8164 (OUTLIER) cc_final: 0.7904 (t) REVERT: O 187 MET cc_start: 0.8660 (mtm) cc_final: 0.8206 (mtp) REVERT: O 217 THR cc_start: 0.8696 (m) cc_final: 0.8381 (t) REVERT: P 154 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7382 (tp30) REVERT: Q 172 MET cc_start: 0.8883 (OUTLIER) cc_final: 0.7392 (mmt) REVERT: R 154 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7353 (tp30) REVERT: T 20 GLU cc_start: 0.7800 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: U 113 GLN cc_start: 0.8787 (OUTLIER) cc_final: 0.8470 (mp10) REVERT: V 125 MET cc_start: 0.8777 (mmm) cc_final: 0.8396 (mmm) REVERT: W 40 GLU cc_start: 0.7665 (OUTLIER) cc_final: 0.7306 (tp30) REVERT: W 95 LYS cc_start: 0.8199 (tttp) cc_final: 0.7948 (tptm) REVERT: X 94 GLU cc_start: 0.7607 (tt0) cc_final: 0.7371 (tm-30) REVERT: Y 15 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7642 (mt-10) REVERT: Y 87 PHE cc_start: 0.8779 (OUTLIER) cc_final: 0.6582 (m-80) REVERT: Y 125 ASN cc_start: 0.8980 (t0) cc_final: 0.8778 (t160) REVERT: Y 131 MET cc_start: 0.8712 (ttm) cc_final: 0.8419 (ttp) REVERT: Z 87 PHE cc_start: 0.8853 (OUTLIER) cc_final: 0.6775 (m-80) REVERT: Z 88 GLU cc_start: 0.7805 (OUTLIER) cc_final: 0.7262 (mm-30) REVERT: Z 102 GLU cc_start: 0.7830 (OUTLIER) cc_final: 0.7284 (mt-10) REVERT: a 87 PHE cc_start: 0.8819 (OUTLIER) cc_final: 0.6785 (m-80) REVERT: a 88 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7283 (mt-10) REVERT: a 94 LEU cc_start: 0.8789 (OUTLIER) cc_final: 0.8471 (tt) REVERT: a 110 ASN cc_start: 0.8817 (t0) cc_final: 0.8610 (t0) REVERT: b 94 LEU cc_start: 0.8765 (OUTLIER) cc_final: 0.8520 (mt) REVERT: b 131 MET cc_start: 0.8670 (ttm) cc_final: 0.8173 (ttm) REVERT: c 87 PHE cc_start: 0.8856 (OUTLIER) cc_final: 0.6241 (m-80) REVERT: d 87 PHE cc_start: 0.8873 (OUTLIER) cc_final: 0.7443 (m-80) REVERT: d 94 LEU cc_start: 0.8593 (OUTLIER) cc_final: 0.8338 (tt) REVERT: d 123 ASP cc_start: 0.7763 (m-30) cc_final: 0.7454 (m-30) REVERT: e 279 ILE cc_start: 0.3335 (OUTLIER) cc_final: 0.2704 (mm) REVERT: e 660 ASP cc_start: 0.7516 (m-30) cc_final: 0.7120 (m-30) REVERT: e 669 GLU cc_start: 0.7974 (OUTLIER) cc_final: 0.7520 (mt-10) REVERT: e 684 LYS cc_start: 0.8664 (OUTLIER) cc_final: 0.7934 (ttpp) REVERT: f 12 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7408 (mt-10) REVERT: f 197 ASP cc_start: 0.8354 (OUTLIER) cc_final: 0.7851 (m-30) REVERT: f 279 ILE cc_start: 0.5183 (OUTLIER) cc_final: 0.4921 (mp) REVERT: g 89 ASN cc_start: 0.6401 (t0) cc_final: 0.5664 (m110) REVERT: g 130 ASP cc_start: 0.7842 (m-30) cc_final: 0.7526 (m-30) REVERT: h 25 GLU cc_start: 0.6838 (mt-10) cc_final: 0.6491 (mt-10) REVERT: h 89 ASN cc_start: 0.6749 (t0) cc_final: 0.6021 (m-40) REVERT: h 197 ASP cc_start: 0.8155 (OUTLIER) cc_final: 0.7754 (m-30) REVERT: h 209 GLU cc_start: 0.7083 (OUTLIER) cc_final: 0.6633 (pm20) REVERT: h 476 ARG cc_start: 0.7553 (OUTLIER) cc_final: 0.6297 (mtp85) REVERT: h 605 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.6819 (mm-30) REVERT: i 253 ILE cc_start: 0.8385 (OUTLIER) cc_final: 0.7895 (mt) REVERT: i 279 ILE cc_start: 0.4070 (OUTLIER) cc_final: 0.3530 (mp) REVERT: j 89 ASN cc_start: 0.6437 (t0) cc_final: 0.5978 (m-40) REVERT: j 279 ILE cc_start: 0.4420 (OUTLIER) cc_final: 0.4044 (mp) REVERT: j 476 ARG cc_start: 0.7468 (OUTLIER) cc_final: 0.6682 (mtp180) REVERT: j 605 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7072 (mt-10) REVERT: j 623 MET cc_start: 0.7323 (ttp) cc_final: 0.6988 (ttp) REVERT: m 23 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6874 (tt0) REVERT: m 84 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7500 (tm-30) REVERT: m 130 MET cc_start: 0.8602 (ttm) cc_final: 0.8111 (ttp) REVERT: o 32 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7521 (mt-10) REVERT: o 62 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.7834 (ptt-90) REVERT: v 37 GLN cc_start: 0.8329 (mt0) cc_final: 0.8109 (mt0) REVERT: v 50 LYS cc_start: 0.8523 (OUTLIER) cc_final: 0.8296 (ttmt) REVERT: q 139 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7452 (tt0) REVERT: q 242 GLU cc_start: 0.8248 (OUTLIER) cc_final: 0.7865 (mt-10) REVERT: q 265 GLN cc_start: 0.8816 (OUTLIER) cc_final: 0.8529 (mt0) REVERT: r 41 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7736 (tm-30) REVERT: r 63 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8613 (ptpp) REVERT: r 75 GLU cc_start: 0.8223 (OUTLIER) cc_final: 0.7339 (mm-30) REVERT: r 172 MET cc_start: 0.9164 (mmm) cc_final: 0.8922 (mmm) REVERT: r 278 ASP cc_start: 0.7986 (OUTLIER) cc_final: 0.7626 (m-30) REVERT: r 531 ASP cc_start: 0.7972 (OUTLIER) cc_final: 0.7642 (t0) REVERT: s 49 ARG cc_start: 0.8370 (mtt-85) cc_final: 0.8169 (mtm180) REVERT: s 111 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7903 (tm-30) REVERT: s 114 ASP cc_start: 0.7493 (t0) cc_final: 0.7240 (t0) REVERT: s 139 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7494 (tt0) REVERT: s 503 ASP cc_start: 0.8340 (t70) cc_final: 0.8083 (t0) outliers start: 492 outliers final: 254 residues processed: 2074 average time/residue: 2.0614 time to fit residues: 6221.4875 Evaluate side-chains 2055 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 350 poor density : 1705 time to evaluate : 13.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 GLN Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 117 CYS Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 199 LYS Chi-restraints excluded: chain A residue 205 ILE Chi-restraints excluded: chain A residue 230 ILE Chi-restraints excluded: chain A residue 291 MET Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 532 ILE Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain B residue 91 GLN Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 436 TYR Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 468 VAL Chi-restraints excluded: chain C residue 14 MET Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 123 ARG Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 170 LYS Chi-restraints excluded: chain C residue 182 THR Chi-restraints excluded: chain C residue 205 ILE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 466 LYS Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 469 GLU Chi-restraints excluded: chain C residue 494 ASP Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain C residue 530 ASP Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 285 ASP Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 375 GLU Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 182 THR Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 468 VAL Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 73 GLU Chi-restraints excluded: chain F residue 101 GLU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 503 MET Chi-restraints excluded: chain F residue 522 LYS Chi-restraints excluded: chain F residue 530 ASP Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 110 LYS Chi-restraints excluded: chain G residue 117 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 145 GLN Chi-restraints excluded: chain G residue 191 LYS Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 472 MET Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 532 GLU Chi-restraints excluded: chain G residue 539 VAL Chi-restraints excluded: chain G residue 602 SER Chi-restraints excluded: chain G residue 620 MET Chi-restraints excluded: chain G residue 741 ILE Chi-restraints excluded: chain G residue 811 GLN Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 910 GLN Chi-restraints excluded: chain H residue 160 VAL Chi-restraints excluded: chain H residue 177 GLU Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 382 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 676 ASP Chi-restraints excluded: chain H residue 682 THR Chi-restraints excluded: chain H residue 778 GLU Chi-restraints excluded: chain H residue 800 GLN Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain H residue 912 LYS Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 80 THR Chi-restraints excluded: chain I residue 83 SER Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 273 VAL Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 341 THR Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 350 SER Chi-restraints excluded: chain I residue 353 LYS Chi-restraints excluded: chain I residue 494 GLU Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 726 GLN Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain I residue 871 ILE Chi-restraints excluded: chain I residue 875 ASP Chi-restraints excluded: chain I residue 901 VAL Chi-restraints excluded: chain J residue 58 SER Chi-restraints excluded: chain J residue 160 VAL Chi-restraints excluded: chain J residue 281 ARG Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 426 GLN Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 779 LYS Chi-restraints excluded: chain K residue 63 GLU Chi-restraints excluded: chain K residue 110 LYS Chi-restraints excluded: chain K residue 145 GLN Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 266 LYS Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 417 VAL Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 726 GLN Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 791 GLU Chi-restraints excluded: chain K residue 809 LYS Chi-restraints excluded: chain K residue 884 ILE Chi-restraints excluded: chain K residue 901 VAL Chi-restraints excluded: chain L residue 58 SER Chi-restraints excluded: chain L residue 70 ASN Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 99 GLU Chi-restraints excluded: chain L residue 107 GLN Chi-restraints excluded: chain L residue 160 VAL Chi-restraints excluded: chain L residue 267 ILE Chi-restraints excluded: chain L residue 281 ARG Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 426 GLN Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 676 ASP Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 811 GLN Chi-restraints excluded: chain L residue 826 ARG Chi-restraints excluded: chain L residue 838 GLU Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 147 MET Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 150 THR Chi-restraints excluded: chain N residue 154 GLU Chi-restraints excluded: chain N residue 157 GLU Chi-restraints excluded: chain N residue 159 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain Q residue 44 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 133 GLU Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 44 SER Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 40 GLU Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 30 SER Chi-restraints excluded: chain X residue 45 THR Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 15 GLU Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 94 LEU Chi-restraints excluded: chain Y residue 95 THR Chi-restraints excluded: chain Y residue 129 SER Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Z residue 8 SER Chi-restraints excluded: chain Z residue 39 ASP Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 102 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 88 GLU Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain a residue 145 THR Chi-restraints excluded: chain b residue 8 SER Chi-restraints excluded: chain b residue 90 LYS Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 94 LEU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain d residue 130 LYS Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 209 GLU Chi-restraints excluded: chain e residue 240 THR Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 494 LEU Chi-restraints excluded: chain e residue 643 GLU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain e residue 684 LYS Chi-restraints excluded: chain e residue 689 MET Chi-restraints excluded: chain f residue 46 SER Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 284 ASP Chi-restraints excluded: chain f residue 595 MET Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 61 ASP Chi-restraints excluded: chain g residue 105 MET Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 684 LYS Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 171 THR Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 209 GLU Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 273 VAL Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 479 SER Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 605 GLU Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 81 ASP Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 425 PHE Chi-restraints excluded: chain i residue 544 GLU Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 171 THR Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain j residue 605 GLU Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 129 SER Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 130 MET Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain o residue 13 GLU Chi-restraints excluded: chain o residue 32 GLU Chi-restraints excluded: chain o residue 62 ARG Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 129 SER Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain u residue 48 SER Chi-restraints excluded: chain v residue 13 THR Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain q residue 379 VAL Chi-restraints excluded: chain r residue 41 GLU Chi-restraints excluded: chain r residue 63 LYS Chi-restraints excluded: chain r residue 75 GLU Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 278 ASP Chi-restraints excluded: chain r residue 469 LYS Chi-restraints excluded: chain r residue 531 ASP Chi-restraints excluded: chain s residue 87 GLU Chi-restraints excluded: chain s residue 111 GLU Chi-restraints excluded: chain s residue 130 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 142 SER Chi-restraints excluded: chain s residue 165 VAL Chi-restraints excluded: chain s residue 204 VAL Chi-restraints excluded: chain s residue 358 SER Chi-restraints excluded: chain s residue 360 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1651 optimal weight: 20.0000 chunk 1739 optimal weight: 6.9990 chunk 1587 optimal weight: 20.0000 chunk 1692 optimal weight: 5.9990 chunk 1018 optimal weight: 5.9990 chunk 737 optimal weight: 0.9980 chunk 1328 optimal weight: 9.9990 chunk 519 optimal weight: 30.0000 chunk 1529 optimal weight: 8.9990 chunk 1600 optimal weight: 9.9990 chunk 1686 optimal weight: 7.9990 overall best weight: 5.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 132 ASN D 366 ASN F 317 GLN F 366 ASN G 613 GLN H 153 GLN H 661 GLN ** H 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 726 GLN H 827 HIS ** I 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 867 ASN J 394 ASN ** J 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 915 ASN K 307 ASN ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 661 GLN ** L 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 109 HIS ** O 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 109 HIS R 105 ASN T 100 GLN c 110 ASN d 110 ASN e 89 ASN f 261 ASN h 261 ASN i 89 ASN j 261 ASN l 53 GLN l 114 GLN m 114 GLN n 53 GLN p 53 GLN t 41 GLN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8050 moved from start: 0.4931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.087 152604 Z= 0.436 Angle : 0.731 11.633 206895 Z= 0.399 Chirality : 0.051 0.443 23193 Planarity : 0.006 0.065 26952 Dihedral : 5.323 34.133 20193 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.04 % Allowed : 4.76 % Favored : 95.20 % Rotamer: Outliers : 3.39 % Allowed : 15.93 % Favored : 80.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.53 (0.06), residues: 18888 helix: 1.09 (0.07), residues: 4998 sheet: 0.62 (0.08), residues: 3948 loop : -1.60 (0.05), residues: 9942 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP G 795 HIS 0.011 0.002 HIS L 139 PHE 0.035 0.003 PHE H 508 TYR 0.034 0.003 TYR s 163 ARG 0.011 0.001 ARG c 81 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2285 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 551 poor density : 1734 time to evaluate : 13.583 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 91 GLN cc_start: 0.7927 (OUTLIER) cc_final: 0.7028 (mp-120) REVERT: B 101 GLU cc_start: 0.6483 (OUTLIER) cc_final: 0.5782 (tp30) REVERT: B 306 ASN cc_start: 0.7254 (OUTLIER) cc_final: 0.6943 (p0) REVERT: C 89 LYS cc_start: 0.8388 (OUTLIER) cc_final: 0.8079 (mttt) REVERT: C 160 ARG cc_start: 0.6260 (OUTLIER) cc_final: 0.5831 (mtm-85) REVERT: D 188 ARG cc_start: 0.6000 (OUTLIER) cc_final: 0.5523 (tmm160) REVERT: D 230 ILE cc_start: 0.8084 (OUTLIER) cc_final: 0.7801 (mp) REVERT: D 525 TYR cc_start: 0.7205 (OUTLIER) cc_final: 0.6241 (m-80) REVERT: E 188 ARG cc_start: 0.6987 (ptt-90) cc_final: 0.6435 (ptt-90) REVERT: E 212 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7253 (tp30) REVERT: F 101 GLU cc_start: 0.6584 (OUTLIER) cc_final: 0.5884 (tp30) REVERT: F 188 ARG cc_start: 0.5897 (OUTLIER) cc_final: 0.5514 (ptt-90) REVERT: F 258 GLU cc_start: 0.7676 (OUTLIER) cc_final: 0.7207 (tm-30) REVERT: F 271 GLU cc_start: 0.7298 (mt-10) cc_final: 0.7004 (mt-10) REVERT: G 20 ARG cc_start: 0.7303 (mtp180) cc_final: 0.6613 (mtm-85) REVERT: G 63 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7664 (mp0) REVERT: G 110 LYS cc_start: 0.8970 (OUTLIER) cc_final: 0.8616 (mmtp) REVERT: G 343 LYS cc_start: 0.7925 (mptp) cc_final: 0.7695 (mtpt) REVERT: G 426 GLN cc_start: 0.7937 (OUTLIER) cc_final: 0.7631 (mt0) REVERT: G 494 GLU cc_start: 0.7712 (OUTLIER) cc_final: 0.7253 (mt-10) REVERT: G 532 GLU cc_start: 0.7703 (OUTLIER) cc_final: 0.7448 (mt-10) REVERT: G 741 ILE cc_start: 0.9016 (OUTLIER) cc_final: 0.8740 (pt) REVERT: G 811 GLN cc_start: 0.8057 (OUTLIER) cc_final: 0.7676 (tt0) REVERT: G 912 LYS cc_start: 0.7495 (mtpp) cc_final: 0.6784 (tptp) REVERT: H 177 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7323 (tt0) REVERT: H 279 LYS cc_start: 0.9182 (OUTLIER) cc_final: 0.8970 (mmmt) REVERT: H 616 LEU cc_start: 0.8546 (OUTLIER) cc_final: 0.8187 (mt) REVERT: H 800 GLN cc_start: 0.8702 (OUTLIER) cc_final: 0.8391 (mt0) REVERT: H 834 LEU cc_start: 0.6852 (mp) cc_final: 0.6458 (mt) REVERT: I 110 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8097 (mmtp) REVERT: I 290 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8605 (tp) REVERT: I 726 GLN cc_start: 0.7292 (OUTLIER) cc_final: 0.6831 (pt0) REVERT: I 784 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7393 (mp0) REVERT: I 871 ILE cc_start: 0.7470 (OUTLIER) cc_final: 0.6963 (tt) REVERT: I 883 ASP cc_start: 0.7213 (t0) cc_final: 0.6714 (p0) REVERT: I 891 GLN cc_start: 0.7167 (mm-40) cc_final: 0.6894 (tp40) REVERT: J 241 MET cc_start: 0.8117 (ttt) cc_final: 0.7821 (ttt) REVERT: J 281 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.8440 (ttt-90) REVERT: J 350 SER cc_start: 0.7861 (m) cc_final: 0.7660 (t) REVERT: J 373 THR cc_start: 0.8945 (OUTLIER) cc_final: 0.8740 (t) REVERT: J 383 ASP cc_start: 0.7345 (p0) cc_final: 0.6440 (p0) REVERT: J 384 GLU cc_start: 0.7519 (OUTLIER) cc_final: 0.6875 (mp0) REVERT: J 426 GLN cc_start: 0.8432 (OUTLIER) cc_final: 0.7920 (mp10) REVERT: J 616 LEU cc_start: 0.8653 (OUTLIER) cc_final: 0.8375 (mt) REVERT: J 764 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7583 (tp30) REVERT: J 826 ARG cc_start: 0.7315 (OUTLIER) cc_final: 0.6139 (ttt90) REVERT: J 888 ARG cc_start: 0.3733 (mmm-85) cc_final: 0.3454 (ptp-170) REVERT: K 63 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7490 (mp0) REVERT: K 266 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.8018 (mttt) REVERT: K 401 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8566 (mt) REVERT: K 461 MET cc_start: 0.8536 (mmt) cc_final: 0.8192 (mmt) REVERT: K 493 ASP cc_start: 0.7183 (m-30) cc_final: 0.6887 (m-30) REVERT: K 741 ILE cc_start: 0.8933 (OUTLIER) cc_final: 0.8660 (mp) REVERT: K 784 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7346 (mp0) REVERT: K 791 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7119 (mp0) REVERT: K 809 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7889 (ttpt) REVERT: L 99 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.7238 (mp0) REVERT: L 281 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8345 (ttt180) REVERT: L 373 THR cc_start: 0.8960 (OUTLIER) cc_final: 0.8710 (t) REVERT: L 426 GLN cc_start: 0.8527 (OUTLIER) cc_final: 0.7640 (mt0) REVERT: L 501 ASP cc_start: 0.7662 (OUTLIER) cc_final: 0.7457 (t70) REVERT: L 698 GLN cc_start: 0.8265 (OUTLIER) cc_final: 0.7885 (mt0) REVERT: L 764 GLU cc_start: 0.8262 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: L 838 GLU cc_start: 0.6201 (OUTLIER) cc_final: 0.4988 (mt-10) REVERT: L 888 ARG cc_start: 0.4871 (mtt90) cc_final: 0.4143 (ptp-170) REVERT: N 154 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7205 (tm-30) REVERT: N 209 ASN cc_start: 0.7763 (t0) cc_final: 0.7182 (t0) REVERT: O 187 MET cc_start: 0.8706 (mtm) cc_final: 0.8253 (mtp) REVERT: O 217 THR cc_start: 0.8715 (m) cc_final: 0.8287 (t) REVERT: P 69 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7789 (mt-10) REVERT: P 88 ASP cc_start: 0.8407 (p0) cc_final: 0.8177 (p0) REVERT: P 154 GLU cc_start: 0.8201 (OUTLIER) cc_final: 0.7488 (tp30) REVERT: Q 172 MET cc_start: 0.8860 (OUTLIER) cc_final: 0.7358 (mmt) REVERT: R 154 GLU cc_start: 0.8276 (OUTLIER) cc_final: 0.7385 (tp30) REVERT: T 20 GLU cc_start: 0.7815 (OUTLIER) cc_final: 0.7184 (mp0) REVERT: T 94 GLU cc_start: 0.7629 (tt0) cc_final: 0.7220 (tt0) REVERT: U 40 GLU cc_start: 0.7710 (tm-30) cc_final: 0.6542 (tm-30) REVERT: U 113 GLN cc_start: 0.8873 (OUTLIER) cc_final: 0.8570 (mp10) REVERT: V 125 MET cc_start: 0.8763 (mmm) cc_final: 0.8381 (mmm) REVERT: W 95 LYS cc_start: 0.8211 (tttp) cc_final: 0.7965 (tptm) REVERT: X 94 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7490 (tm-30) REVERT: Y 87 PHE cc_start: 0.8868 (OUTLIER) cc_final: 0.6822 (m-80) REVERT: Y 131 MET cc_start: 0.8761 (ttm) cc_final: 0.8477 (ttp) REVERT: Z 60 LYS cc_start: 0.8096 (OUTLIER) cc_final: 0.7770 (tttm) REVERT: Z 87 PHE cc_start: 0.8938 (OUTLIER) cc_final: 0.7005 (m-80) REVERT: Z 88 GLU cc_start: 0.7861 (OUTLIER) cc_final: 0.7291 (mm-30) REVERT: Z 90 LYS cc_start: 0.8609 (OUTLIER) cc_final: 0.8394 (mtpt) REVERT: a 87 PHE cc_start: 0.8947 (OUTLIER) cc_final: 0.7157 (m-80) REVERT: a 94 LEU cc_start: 0.8985 (OUTLIER) cc_final: 0.8648 (tt) REVERT: a 110 ASN cc_start: 0.9012 (t0) cc_final: 0.8756 (t0) REVERT: b 94 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8634 (mt) REVERT: b 131 MET cc_start: 0.8694 (ttm) cc_final: 0.8146 (ttm) REVERT: c 87 PHE cc_start: 0.8933 (OUTLIER) cc_final: 0.6178 (m-80) REVERT: d 87 PHE cc_start: 0.8939 (OUTLIER) cc_final: 0.7576 (m-80) REVERT: d 94 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8504 (tt) REVERT: d 123 ASP cc_start: 0.7866 (m-30) cc_final: 0.7573 (m-30) REVERT: e 279 ILE cc_start: 0.3402 (OUTLIER) cc_final: 0.2774 (mm) REVERT: e 669 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7517 (mt-10) REVERT: e 684 LYS cc_start: 0.8685 (OUTLIER) cc_final: 0.7945 (ttpp) REVERT: f 12 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7504 (mt-10) REVERT: f 197 ASP cc_start: 0.8614 (OUTLIER) cc_final: 0.8094 (m-30) REVERT: f 279 ILE cc_start: 0.5242 (OUTLIER) cc_final: 0.5010 (mp) REVERT: f 605 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7222 (mm-30) REVERT: g 130 ASP cc_start: 0.7995 (m-30) cc_final: 0.7775 (m-30) REVERT: h 89 ASN cc_start: 0.6895 (t0) cc_final: 0.5963 (m-40) REVERT: h 197 ASP cc_start: 0.8559 (OUTLIER) cc_final: 0.8069 (m-30) REVERT: h 209 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6625 (pm20) REVERT: h 476 ARG cc_start: 0.7535 (OUTLIER) cc_final: 0.6199 (mtp85) REVERT: h 605 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.6898 (mm-30) REVERT: i 253 ILE cc_start: 0.8394 (OUTLIER) cc_final: 0.7879 (mt) REVERT: i 279 ILE cc_start: 0.4010 (OUTLIER) cc_final: 0.3391 (mm) REVERT: j 279 ILE cc_start: 0.4550 (OUTLIER) cc_final: 0.4164 (mp) REVERT: j 476 ARG cc_start: 0.7567 (OUTLIER) cc_final: 0.6731 (mtp180) REVERT: j 605 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.7124 (mt-10) REVERT: j 623 MET cc_start: 0.7346 (OUTLIER) cc_final: 0.7051 (ttp) REVERT: j 684 LYS cc_start: 0.8744 (OUTLIER) cc_final: 0.7641 (tmtm) REVERT: m 84 GLU cc_start: 0.7999 (OUTLIER) cc_final: 0.7407 (tm-30) REVERT: m 130 MET cc_start: 0.8631 (ttm) cc_final: 0.7917 (ttp) REVERT: o 62 ARG cc_start: 0.8283 (OUTLIER) cc_final: 0.7577 (ptt-90) REVERT: q 139 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7506 (tt0) REVERT: q 242 GLU cc_start: 0.8327 (OUTLIER) cc_final: 0.7863 (mt-10) REVERT: q 265 GLN cc_start: 0.8869 (OUTLIER) cc_final: 0.8559 (mt0) REVERT: r 41 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7777 (tm-30) REVERT: r 63 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8646 (ptpp) REVERT: r 75 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.7355 (mm-30) REVERT: r 113 ARG cc_start: 0.8608 (OUTLIER) cc_final: 0.7842 (mtt-85) REVERT: r 130 GLU cc_start: 0.6915 (mm-30) cc_final: 0.6577 (mm-30) REVERT: r 156 GLN cc_start: 0.8867 (tt0) cc_final: 0.8271 (tm-30) REVERT: r 535 LYS cc_start: 0.8947 (OUTLIER) cc_final: 0.8710 (tmtm) REVERT: s 111 GLU cc_start: 0.8316 (OUTLIER) cc_final: 0.8003 (tm-30) REVERT: s 139 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7596 (tt0) REVERT: s 226 VAL cc_start: 0.8928 (OUTLIER) cc_final: 0.8727 (t) outliers start: 551 outliers final: 297 residues processed: 2105 average time/residue: 2.0481 time to fit residues: 6273.7626 Evaluate side-chains 2052 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1656 time to evaluate : 13.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 GLN Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 117 CYS Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 189 ASN Chi-restraints excluded: chain A residue 199 LYS Chi-restraints excluded: chain A residue 230 ILE Chi-restraints excluded: chain A residue 364 LEU Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 466 LYS Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain A residue 532 ILE Chi-restraints excluded: chain B residue 91 GLN Chi-restraints excluded: chain B residue 101 GLU Chi-restraints excluded: chain B residue 205 ILE Chi-restraints excluded: chain B residue 248 ASP Chi-restraints excluded: chain B residue 306 ASN Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 436 TYR Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 468 VAL Chi-restraints excluded: chain C residue 89 LYS Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 165 THR Chi-restraints excluded: chain C residue 182 THR Chi-restraints excluded: chain C residue 205 ILE Chi-restraints excluded: chain C residue 230 ILE Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 466 LYS Chi-restraints excluded: chain C residue 468 VAL Chi-restraints excluded: chain C residue 522 LYS Chi-restraints excluded: chain C residue 525 TYR Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 188 ARG Chi-restraints excluded: chain D residue 230 ILE Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 285 ASP Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain D residue 525 TYR Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 166 GLU Chi-restraints excluded: chain E residue 182 THR Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 230 ILE Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 468 VAL Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 101 GLU Chi-restraints excluded: chain F residue 188 ARG Chi-restraints excluded: chain F residue 205 ILE Chi-restraints excluded: chain F residue 258 GLU Chi-restraints excluded: chain F residue 283 LEU Chi-restraints excluded: chain F residue 300 LYS Chi-restraints excluded: chain F residue 335 THR Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 503 MET Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 110 LYS Chi-restraints excluded: chain G residue 117 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 145 GLN Chi-restraints excluded: chain G residue 191 LYS Chi-restraints excluded: chain G residue 231 ILE Chi-restraints excluded: chain G residue 273 VAL Chi-restraints excluded: chain G residue 289 LYS Chi-restraints excluded: chain G residue 341 THR Chi-restraints excluded: chain G residue 358 SER Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 472 MET Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 532 GLU Chi-restraints excluded: chain G residue 601 SER Chi-restraints excluded: chain G residue 602 SER Chi-restraints excluded: chain G residue 741 ILE Chi-restraints excluded: chain G residue 811 GLN Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain G residue 910 GLN Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 177 GLU Chi-restraints excluded: chain H residue 279 LYS Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 382 VAL Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 676 ASP Chi-restraints excluded: chain H residue 682 THR Chi-restraints excluded: chain H residue 778 GLU Chi-restraints excluded: chain H residue 800 GLN Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 80 THR Chi-restraints excluded: chain I residue 83 SER Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 112 THR Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 223 GLU Chi-restraints excluded: chain I residue 273 VAL Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain I residue 341 THR Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 350 SER Chi-restraints excluded: chain I residue 353 LYS Chi-restraints excluded: chain I residue 494 GLU Chi-restraints excluded: chain I residue 574 THR Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 726 GLN Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain I residue 871 ILE Chi-restraints excluded: chain I residue 901 VAL Chi-restraints excluded: chain J residue 58 SER Chi-restraints excluded: chain J residue 76 VAL Chi-restraints excluded: chain J residue 281 ARG Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 426 GLN Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 636 SER Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 826 ARG Chi-restraints excluded: chain K residue 63 GLU Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 182 ASP Chi-restraints excluded: chain K residue 266 LYS Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 401 LEU Chi-restraints excluded: chain K residue 417 VAL Chi-restraints excluded: chain K residue 475 LEU Chi-restraints excluded: chain K residue 498 SER Chi-restraints excluded: chain K residue 608 SER Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 702 SER Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 791 GLU Chi-restraints excluded: chain K residue 809 LYS Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 884 ILE Chi-restraints excluded: chain K residue 901 VAL Chi-restraints excluded: chain L residue 58 SER Chi-restraints excluded: chain L residue 70 ASN Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 99 GLU Chi-restraints excluded: chain L residue 160 VAL Chi-restraints excluded: chain L residue 281 ARG Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 426 GLN Chi-restraints excluded: chain L residue 501 ASP Chi-restraints excluded: chain L residue 514 ASP Chi-restraints excluded: chain L residue 575 ASP Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 677 ILE Chi-restraints excluded: chain L residue 698 GLN Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain L residue 811 GLN Chi-restraints excluded: chain L residue 826 ARG Chi-restraints excluded: chain L residue 838 GLU Chi-restraints excluded: chain L residue 864 SER Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 215 THR Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 150 THR Chi-restraints excluded: chain N residue 154 GLU Chi-restraints excluded: chain N residue 157 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain O residue 215 THR Chi-restraints excluded: chain P residue 69 GLU Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 133 GLU Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain Q residue 44 GLU Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 133 GLU Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain R residue 171 ASP Chi-restraints excluded: chain R residue 215 THR Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 109 LEU Chi-restraints excluded: chain S residue 132 GLU Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 30 SER Chi-restraints excluded: chain T residue 44 SER Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 109 LEU Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain U residue 132 GLU Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain V residue 45 THR Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain W residue 94 GLU Chi-restraints excluded: chain X residue 30 SER Chi-restraints excluded: chain X residue 94 GLU Chi-restraints excluded: chain X residue 97 ASP Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Y residue 95 THR Chi-restraints excluded: chain Y residue 129 SER Chi-restraints excluded: chain Y residue 145 THR Chi-restraints excluded: chain Y residue 147 VAL Chi-restraints excluded: chain Z residue 8 SER Chi-restraints excluded: chain Z residue 39 ASP Chi-restraints excluded: chain Z residue 60 LYS Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 90 LYS Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 95 THR Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain Z residue 147 VAL Chi-restraints excluded: chain a residue 87 PHE Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 95 THR Chi-restraints excluded: chain a residue 145 THR Chi-restraints excluded: chain b residue 8 SER Chi-restraints excluded: chain b residue 41 GLU Chi-restraints excluded: chain b residue 90 LYS Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 94 LEU Chi-restraints excluded: chain c residue 95 THR Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain d residue 39 ASP Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 90 LYS Chi-restraints excluded: chain d residue 94 LEU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain d residue 130 LYS Chi-restraints excluded: chain d residue 136 VAL Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 209 GLU Chi-restraints excluded: chain e residue 240 THR Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 643 GLU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain e residue 684 LYS Chi-restraints excluded: chain e residue 689 MET Chi-restraints excluded: chain f residue 46 SER Chi-restraints excluded: chain f residue 82 THR Chi-restraints excluded: chain f residue 171 THR Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 279 ILE Chi-restraints excluded: chain f residue 284 ASP Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 605 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 61 ASP Chi-restraints excluded: chain g residue 105 MET Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 595 MET Chi-restraints excluded: chain g residue 684 LYS Chi-restraints excluded: chain g residue 689 MET Chi-restraints excluded: chain h residue 13 GLU Chi-restraints excluded: chain h residue 171 THR Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 209 GLU Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 240 THR Chi-restraints excluded: chain h residue 273 VAL Chi-restraints excluded: chain h residue 461 SER Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 479 SER Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 605 GLU Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 425 PHE Chi-restraints excluded: chain i residue 544 GLU Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain i residue 623 MET Chi-restraints excluded: chain j residue 14 ILE Chi-restraints excluded: chain j residue 151 VAL Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 253 ILE Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 284 ASP Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 494 LEU Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain j residue 605 GLU Chi-restraints excluded: chain j residue 623 MET Chi-restraints excluded: chain j residue 684 LYS Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 89 THR Chi-restraints excluded: chain k residue 129 SER Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 112 LYS Chi-restraints excluded: chain l residue 115 SER Chi-restraints excluded: chain l residue 130 MET Chi-restraints excluded: chain m residue 84 GLU Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain o residue 62 ARG Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 129 SER Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 13 THR Chi-restraints excluded: chain t residue 14 VAL Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain u residue 48 SER Chi-restraints excluded: chain v residue 13 THR Chi-restraints excluded: chain v residue 14 VAL Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain q residue 379 VAL Chi-restraints excluded: chain r residue 25 SER Chi-restraints excluded: chain r residue 41 GLU Chi-restraints excluded: chain r residue 63 LYS Chi-restraints excluded: chain r residue 75 GLU Chi-restraints excluded: chain r residue 113 ARG Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 469 LYS Chi-restraints excluded: chain r residue 535 LYS Chi-restraints excluded: chain s residue 87 GLU Chi-restraints excluded: chain s residue 111 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 165 VAL Chi-restraints excluded: chain s residue 226 VAL Chi-restraints excluded: chain s residue 358 SER Chi-restraints excluded: chain s residue 360 SER Chi-restraints excluded: chain s residue 379 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1111 optimal weight: 8.9990 chunk 1789 optimal weight: 0.9990 chunk 1092 optimal weight: 2.9990 chunk 848 optimal weight: 5.9990 chunk 1243 optimal weight: 2.9990 chunk 1876 optimal weight: 8.9990 chunk 1727 optimal weight: 2.9990 chunk 1494 optimal weight: 0.9980 chunk 155 optimal weight: 6.9990 chunk 1154 optimal weight: 0.0050 chunk 916 optimal weight: 7.9990 overall best weight: 1.6000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 132 ASN B 325 ASN B 366 ASN B 535 GLN D 366 ASN E 91 GLN F 317 GLN F 366 ASN H 153 GLN H 726 GLN H 827 HIS I 694 GLN J 394 ASN J 684 ASN ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 661 GLN ** L 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 109 HIS ** O 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 109 HIS R 105 ASN T 100 GLN W 82 ASN Y 127 GLN Z 110 ASN d 110 ASN f 261 ASN f 543 HIS g 261 ASN h 261 ASN i 89 ASN j 261 ASN l 53 GLN l 114 GLN l 140 GLN n 53 GLN p 53 GLN t 41 GLN r 105 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7984 moved from start: 0.5010 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 152604 Z= 0.182 Angle : 0.544 10.558 206895 Z= 0.299 Chirality : 0.044 0.507 23193 Planarity : 0.004 0.058 26952 Dihedral : 4.820 29.127 20193 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 4.25 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.07 % Favored : 96.90 % Rotamer: Outliers : 2.18 % Allowed : 17.31 % Favored : 80.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % 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: -0.21 (0.06), residues: 18888 helix: 1.50 (0.08), residues: 4992 sheet: 0.77 (0.08), residues: 4020 loop : -1.48 (0.06), residues: 9876 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 142 HIS 0.007 0.001 HIS r 335 PHE 0.027 0.001 PHE D 519 TYR 0.018 0.001 TYR R 104 ARG 0.010 0.000 ARG c 81 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 37776 Ramachandran restraints generated. 18888 Oldfield, 0 Emsley, 18888 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2095 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1741 time to evaluate : 13.548 Fit side-chains revert: symmetry clash REVERT: A 91 GLN cc_start: 0.7919 (OUTLIER) cc_final: 0.7036 (mp-120) REVERT: B 14 MET cc_start: 0.8160 (mmt) cc_final: 0.7366 (mmp) REVERT: B 73 GLU cc_start: 0.7426 (pt0) cc_final: 0.7224 (pm20) REVERT: B 188 ARG cc_start: 0.5906 (ptt-90) cc_final: 0.5692 (ttt-90) REVERT: B 306 ASN cc_start: 0.7158 (OUTLIER) cc_final: 0.6886 (p0) REVERT: C 89 LYS cc_start: 0.8292 (OUTLIER) cc_final: 0.7940 (mttt) REVERT: C 160 ARG cc_start: 0.6328 (OUTLIER) cc_final: 0.5931 (mtm-85) REVERT: D 6 LYS cc_start: 0.8164 (OUTLIER) cc_final: 0.7837 (mmmt) REVERT: D 14 MET cc_start: 0.8103 (mmm) cc_final: 0.7651 (mmp) REVERT: D 188 ARG cc_start: 0.5986 (OUTLIER) cc_final: 0.5524 (tmm160) REVERT: D 335 THR cc_start: 0.6785 (p) cc_final: 0.6428 (t) REVERT: E 91 GLN cc_start: 0.7694 (OUTLIER) cc_final: 0.7411 (mp-120) REVERT: E 212 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7170 (tp30) REVERT: F 101 GLU cc_start: 0.6416 (OUTLIER) cc_final: 0.5761 (tp30) REVERT: F 160 ARG cc_start: 0.4907 (tpt170) cc_final: 0.4515 (tpp-160) REVERT: F 188 ARG cc_start: 0.5337 (OUTLIER) cc_final: 0.5039 (ptt-90) REVERT: F 258 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7251 (tm-30) REVERT: F 271 GLU cc_start: 0.7204 (mt-10) cc_final: 0.6850 (mt-10) REVERT: G 20 ARG cc_start: 0.7389 (mtp180) cc_final: 0.6990 (mtm180) REVERT: G 63 GLU cc_start: 0.8044 (OUTLIER) cc_final: 0.7482 (mp0) REVERT: G 110 LYS cc_start: 0.8897 (OUTLIER) cc_final: 0.8582 (mmtp) REVERT: G 426 GLN cc_start: 0.7825 (OUTLIER) cc_final: 0.7524 (mt0) REVERT: G 494 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.7193 (mt-10) REVERT: G 532 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7382 (mt-10) REVERT: G 811 GLN cc_start: 0.8049 (OUTLIER) cc_final: 0.7677 (tt0) REVERT: G 912 LYS cc_start: 0.7470 (mtpp) cc_final: 0.6771 (tptp) REVERT: H 616 LEU cc_start: 0.8540 (OUTLIER) cc_final: 0.8190 (mt) REVERT: H 834 LEU cc_start: 0.6705 (mp) cc_final: 0.6365 (mt) REVERT: I 110 LYS cc_start: 0.8815 (OUTLIER) cc_final: 0.7990 (mmtp) REVERT: I 290 LEU cc_start: 0.8835 (OUTLIER) cc_final: 0.8398 (tp) REVERT: I 494 GLU cc_start: 0.7629 (OUTLIER) cc_final: 0.7283 (mt-10) REVERT: I 726 GLN cc_start: 0.6656 (OUTLIER) cc_final: 0.6282 (pt0) REVERT: I 784 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7447 (mp0) REVERT: I 883 ASP cc_start: 0.7140 (t0) cc_final: 0.6745 (p0) REVERT: I 891 GLN cc_start: 0.7182 (mm-40) cc_final: 0.6886 (tp40) REVERT: J 191 LYS cc_start: 0.8034 (mtpt) cc_final: 0.7718 (mmtp) REVERT: J 281 ARG cc_start: 0.8700 (OUTLIER) cc_final: 0.8339 (ttt180) REVERT: J 373 THR cc_start: 0.8824 (OUTLIER) cc_final: 0.8591 (t) REVERT: J 383 ASP cc_start: 0.7293 (p0) cc_final: 0.6495 (p0) REVERT: J 384 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6771 (mp0) REVERT: J 426 GLN cc_start: 0.8271 (OUTLIER) cc_final: 0.7773 (mp10) REVERT: J 616 LEU cc_start: 0.8566 (OUTLIER) cc_final: 0.8270 (tt) REVERT: J 764 GLU cc_start: 0.8158 (OUTLIER) cc_final: 0.7584 (tp30) REVERT: J 888 ARG cc_start: 0.3689 (mmm-85) cc_final: 0.3367 (ptp-170) REVERT: J 915 ASN cc_start: 0.6212 (m-40) cc_final: 0.5643 (m-40) REVERT: K 63 GLU cc_start: 0.8153 (OUTLIER) cc_final: 0.7432 (mp0) REVERT: K 231 ILE cc_start: 0.7831 (OUTLIER) cc_final: 0.7437 (pp) REVERT: K 266 LYS cc_start: 0.8534 (OUTLIER) cc_final: 0.8039 (mttt) REVERT: K 343 LYS cc_start: 0.7812 (OUTLIER) cc_final: 0.7118 (mptp) REVERT: K 461 MET cc_start: 0.8397 (mmt) cc_final: 0.8132 (mmt) REVERT: K 741 ILE cc_start: 0.8899 (OUTLIER) cc_final: 0.8585 (mp) REVERT: K 784 GLU cc_start: 0.7918 (OUTLIER) cc_final: 0.7287 (mp0) REVERT: K 791 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7148 (mp0) REVERT: K 809 LYS cc_start: 0.8341 (OUTLIER) cc_final: 0.7913 (ttpt) REVERT: L 281 ARG cc_start: 0.8533 (OUTLIER) cc_final: 0.8267 (ttt180) REVERT: L 373 THR cc_start: 0.8880 (OUTLIER) cc_final: 0.8627 (t) REVERT: L 426 GLN cc_start: 0.8335 (OUTLIER) cc_final: 0.7391 (mt0) REVERT: L 764 GLU cc_start: 0.8274 (OUTLIER) cc_final: 0.7721 (tt0) REVERT: L 838 GLU cc_start: 0.6108 (mt-10) cc_final: 0.5876 (mt-10) REVERT: L 888 ARG cc_start: 0.4529 (mtt90) cc_final: 0.3829 (ptp-170) REVERT: M 225 GLN cc_start: 0.7142 (mt0) cc_final: 0.6935 (mt0) REVERT: N 154 GLU cc_start: 0.8004 (OUTLIER) cc_final: 0.7200 (tm-30) REVERT: N 209 ASN cc_start: 0.7450 (t0) cc_final: 0.6866 (t0) REVERT: O 187 MET cc_start: 0.8655 (mtm) cc_final: 0.8192 (mtp) REVERT: O 217 THR cc_start: 0.8731 (m) cc_final: 0.8424 (t) REVERT: P 154 GLU cc_start: 0.8069 (OUTLIER) cc_final: 0.7369 (tp30) REVERT: Q 83 TYR cc_start: 0.7313 (m-80) cc_final: 0.6232 (m-80) REVERT: Q 172 MET cc_start: 0.8897 (OUTLIER) cc_final: 0.7394 (mmt) REVERT: R 154 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7355 (tp30) REVERT: T 20 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7131 (mp0) REVERT: U 40 GLU cc_start: 0.7613 (tm-30) cc_final: 0.6443 (tm-30) REVERT: U 113 GLN cc_start: 0.8792 (OUTLIER) cc_final: 0.8488 (mp10) REVERT: V 125 MET cc_start: 0.8751 (mmm) cc_final: 0.8379 (mmm) REVERT: W 95 LYS cc_start: 0.8223 (tttp) cc_final: 0.7978 (tptm) REVERT: X 94 GLU cc_start: 0.7613 (tt0) cc_final: 0.7385 (tm-30) REVERT: Y 87 PHE cc_start: 0.8781 (OUTLIER) cc_final: 0.6781 (m-80) REVERT: Y 125 ASN cc_start: 0.9014 (t0) cc_final: 0.8782 (t160) REVERT: Y 131 MET cc_start: 0.8691 (ttm) cc_final: 0.8437 (ttp) REVERT: Z 87 PHE cc_start: 0.8835 (OUTLIER) cc_final: 0.6767 (m-80) REVERT: Z 88 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7266 (mm-30) REVERT: Z 102 GLU cc_start: 0.7799 (OUTLIER) cc_final: 0.6889 (mp0) REVERT: a 94 LEU cc_start: 0.8721 (OUTLIER) cc_final: 0.8406 (tt) REVERT: a 110 ASN cc_start: 0.8776 (t0) cc_final: 0.8559 (t0) REVERT: b 94 LEU cc_start: 0.8716 (OUTLIER) cc_final: 0.8476 (mt) REVERT: b 131 MET cc_start: 0.8670 (ttm) cc_final: 0.8130 (ttm) REVERT: c 87 PHE cc_start: 0.8844 (OUTLIER) cc_final: 0.6255 (m-80) REVERT: c 147 VAL cc_start: 0.7854 (OUTLIER) cc_final: 0.7629 (m) REVERT: d 87 PHE cc_start: 0.8848 (OUTLIER) cc_final: 0.7435 (m-80) REVERT: d 94 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8279 (tt) REVERT: d 123 ASP cc_start: 0.7765 (m-30) cc_final: 0.7465 (m-30) REVERT: e 279 ILE cc_start: 0.3346 (OUTLIER) cc_final: 0.2695 (mm) REVERT: e 660 ASP cc_start: 0.7504 (m-30) cc_final: 0.7108 (m-30) REVERT: e 669 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7505 (mt-10) REVERT: f 12 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7544 (mt-10) REVERT: f 197 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.7891 (m-30) REVERT: f 273 VAL cc_start: 0.4844 (OUTLIER) cc_final: 0.4520 (p) REVERT: g 202 GLN cc_start: 0.7714 (mm-40) cc_final: 0.7416 (tp40) REVERT: g 476 ARG cc_start: 0.7895 (mtt-85) cc_final: 0.7693 (mtt-85) REVERT: h 64 THR cc_start: 0.8832 (p) cc_final: 0.8590 (m) REVERT: h 89 ASN cc_start: 0.6866 (t0) cc_final: 0.6044 (m-40) REVERT: h 197 ASP cc_start: 0.8333 (OUTLIER) cc_final: 0.7920 (m-30) REVERT: h 209 GLU cc_start: 0.7159 (OUTLIER) cc_final: 0.6680 (pm20) REVERT: h 476 ARG cc_start: 0.7522 (OUTLIER) cc_final: 0.6306 (mtp85) REVERT: h 605 GLU cc_start: 0.7973 (OUTLIER) cc_final: 0.7679 (mm-30) REVERT: i 253 ILE cc_start: 0.8240 (OUTLIER) cc_final: 0.7887 (mt) REVERT: i 279 ILE cc_start: 0.4087 (OUTLIER) cc_final: 0.3553 (mp) REVERT: j 89 ASN cc_start: 0.6423 (t0) cc_final: 0.5864 (m-40) REVERT: j 279 ILE cc_start: 0.4549 (OUTLIER) cc_final: 0.4174 (mp) REVERT: j 476 ARG cc_start: 0.7477 (OUTLIER) cc_final: 0.6709 (mtp180) REVERT: j 605 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7046 (mt-10) REVERT: j 623 MET cc_start: 0.7139 (ttp) cc_final: 0.6876 (ttp) REVERT: m 130 MET cc_start: 0.8560 (ttm) cc_final: 0.7925 (ttp) REVERT: v 37 GLN cc_start: 0.8381 (mt0) cc_final: 0.8067 (mt0) REVERT: v 50 LYS cc_start: 0.8502 (OUTLIER) cc_final: 0.8288 (ttmt) REVERT: q 139 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7380 (tt0) REVERT: q 242 GLU cc_start: 0.8224 (OUTLIER) cc_final: 0.7878 (mt-10) REVERT: q 265 GLN cc_start: 0.8761 (OUTLIER) cc_final: 0.8507 (mt0) REVERT: r 41 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7689 (tm-30) REVERT: r 63 LYS cc_start: 0.8933 (OUTLIER) cc_final: 0.8614 (ptpp) REVERT: r 75 GLU cc_start: 0.8232 (OUTLIER) cc_final: 0.7350 (mm-30) REVERT: r 113 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7706 (mtt-85) REVERT: r 156 GLN cc_start: 0.8816 (tt0) cc_final: 0.8171 (tm-30) REVERT: r 430 GLU cc_start: 0.7334 (mm-30) cc_final: 0.7119 (tp30) REVERT: s 111 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7883 (tm-30) REVERT: s 114 ASP cc_start: 0.7349 (t0) cc_final: 0.7125 (t0) REVERT: s 139 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7461 (tt0) outliers start: 354 outliers final: 195 residues processed: 1979 average time/residue: 2.1035 time to fit residues: 6049.2703 Evaluate side-chains 1965 residues out of total 16968 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 1690 time to evaluate : 13.064 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 91 GLN Chi-restraints excluded: chain A residue 110 ASP Chi-restraints excluded: chain A residue 160 ARG Chi-restraints excluded: chain A residue 165 THR Chi-restraints excluded: chain A residue 230 ILE Chi-restraints excluded: chain A residue 378 ILE Chi-restraints excluded: chain A residue 468 VAL Chi-restraints excluded: chain A residue 469 GLU Chi-restraints excluded: chain A residue 503 MET Chi-restraints excluded: chain A residue 528 SER Chi-restraints excluded: chain B residue 91 GLN Chi-restraints excluded: chain B residue 306 ASN Chi-restraints excluded: chain B residue 364 LEU Chi-restraints excluded: chain B residue 436 TYR Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 468 VAL Chi-restraints excluded: chain C residue 70 ILE Chi-restraints excluded: chain C residue 89 LYS Chi-restraints excluded: chain C residue 110 ASP Chi-restraints excluded: chain C residue 117 CYS Chi-restraints excluded: chain C residue 160 ARG Chi-restraints excluded: chain C residue 182 THR Chi-restraints excluded: chain C residue 378 ILE Chi-restraints excluded: chain C residue 486 LYS Chi-restraints excluded: chain C residue 528 SER Chi-restraints excluded: chain D residue 6 LYS Chi-restraints excluded: chain D residue 89 LYS Chi-restraints excluded: chain D residue 188 ARG Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 285 ASP Chi-restraints excluded: chain D residue 364 LEU Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 468 VAL Chi-restraints excluded: chain E residue 91 GLN Chi-restraints excluded: chain E residue 110 ASP Chi-restraints excluded: chain E residue 117 CYS Chi-restraints excluded: chain E residue 160 ARG Chi-restraints excluded: chain E residue 182 THR Chi-restraints excluded: chain E residue 199 LYS Chi-restraints excluded: chain E residue 205 ILE Chi-restraints excluded: chain E residue 212 GLU Chi-restraints excluded: chain E residue 378 ILE Chi-restraints excluded: chain E residue 456 THR Chi-restraints excluded: chain E residue 468 VAL Chi-restraints excluded: chain F residue 6 LYS Chi-restraints excluded: chain F residue 101 GLU Chi-restraints excluded: chain F residue 188 ARG Chi-restraints excluded: chain F residue 258 GLU Chi-restraints excluded: chain F residue 335 THR Chi-restraints excluded: chain F residue 364 LEU Chi-restraints excluded: chain F residue 375 GLU Chi-restraints excluded: chain F residue 454 SER Chi-restraints excluded: chain F residue 468 VAL Chi-restraints excluded: chain F residue 522 LYS Chi-restraints excluded: chain G residue 21 ASP Chi-restraints excluded: chain G residue 63 GLU Chi-restraints excluded: chain G residue 110 LYS Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 341 THR Chi-restraints excluded: chain G residue 401 LEU Chi-restraints excluded: chain G residue 426 GLN Chi-restraints excluded: chain G residue 494 GLU Chi-restraints excluded: chain G residue 532 GLU Chi-restraints excluded: chain G residue 602 SER Chi-restraints excluded: chain G residue 811 GLN Chi-restraints excluded: chain G residue 834 LEU Chi-restraints excluded: chain G residue 901 VAL Chi-restraints excluded: chain H residue 77 SER Chi-restraints excluded: chain H residue 344 SER Chi-restraints excluded: chain H residue 389 VAL Chi-restraints excluded: chain H residue 616 LEU Chi-restraints excluded: chain H residue 663 THR Chi-restraints excluded: chain H residue 676 ASP Chi-restraints excluded: chain H residue 682 THR Chi-restraints excluded: chain H residue 778 GLU Chi-restraints excluded: chain H residue 905 ASN Chi-restraints excluded: chain I residue 21 ASP Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 200 THR Chi-restraints excluded: chain I residue 290 LEU Chi-restraints excluded: chain I residue 341 THR Chi-restraints excluded: chain I residue 345 ASP Chi-restraints excluded: chain I residue 350 SER Chi-restraints excluded: chain I residue 353 LYS Chi-restraints excluded: chain I residue 494 GLU Chi-restraints excluded: chain I residue 636 SER Chi-restraints excluded: chain I residue 726 GLN Chi-restraints excluded: chain I residue 784 GLU Chi-restraints excluded: chain I residue 793 LEU Chi-restraints excluded: chain I residue 811 GLN Chi-restraints excluded: chain I residue 834 LEU Chi-restraints excluded: chain I residue 901 VAL Chi-restraints excluded: chain J residue 281 ARG Chi-restraints excluded: chain J residue 344 SER Chi-restraints excluded: chain J residue 345 ASP Chi-restraints excluded: chain J residue 373 THR Chi-restraints excluded: chain J residue 384 GLU Chi-restraints excluded: chain J residue 389 VAL Chi-restraints excluded: chain J residue 416 THR Chi-restraints excluded: chain J residue 426 GLN Chi-restraints excluded: chain J residue 514 ASP Chi-restraints excluded: chain J residue 616 LEU Chi-restraints excluded: chain J residue 684 ASN Chi-restraints excluded: chain J residue 726 GLN Chi-restraints excluded: chain J residue 764 GLU Chi-restraints excluded: chain J residue 779 LYS Chi-restraints excluded: chain J residue 864 SER Chi-restraints excluded: chain K residue 63 GLU Chi-restraints excluded: chain K residue 158 ASP Chi-restraints excluded: chain K residue 231 ILE Chi-restraints excluded: chain K residue 266 LYS Chi-restraints excluded: chain K residue 273 VAL Chi-restraints excluded: chain K residue 343 LYS Chi-restraints excluded: chain K residue 417 VAL Chi-restraints excluded: chain K residue 475 LEU Chi-restraints excluded: chain K residue 636 SER Chi-restraints excluded: chain K residue 702 SER Chi-restraints excluded: chain K residue 741 ILE Chi-restraints excluded: chain K residue 744 SER Chi-restraints excluded: chain K residue 784 GLU Chi-restraints excluded: chain K residue 791 GLU Chi-restraints excluded: chain K residue 809 LYS Chi-restraints excluded: chain K residue 834 LEU Chi-restraints excluded: chain K residue 884 ILE Chi-restraints excluded: chain L residue 70 ASN Chi-restraints excluded: chain L residue 92 GLU Chi-restraints excluded: chain L residue 281 ARG Chi-restraints excluded: chain L residue 345 ASP Chi-restraints excluded: chain L residue 373 THR Chi-restraints excluded: chain L residue 389 VAL Chi-restraints excluded: chain L residue 426 GLN Chi-restraints excluded: chain L residue 636 SER Chi-restraints excluded: chain L residue 764 GLU Chi-restraints excluded: chain M residue 15 LYS Chi-restraints excluded: chain M residue 80 ILE Chi-restraints excluded: chain M residue 93 ASP Chi-restraints excluded: chain M residue 215 THR Chi-restraints excluded: chain N residue 85 VAL Chi-restraints excluded: chain N residue 150 THR Chi-restraints excluded: chain N residue 154 GLU Chi-restraints excluded: chain N residue 171 ASP Chi-restraints excluded: chain N residue 215 THR Chi-restraints excluded: chain O residue 171 ASP Chi-restraints excluded: chain P residue 85 VAL Chi-restraints excluded: chain P residue 86 THR Chi-restraints excluded: chain P residue 133 GLU Chi-restraints excluded: chain P residue 150 THR Chi-restraints excluded: chain P residue 154 GLU Chi-restraints excluded: chain P residue 171 ASP Chi-restraints excluded: chain P residue 215 THR Chi-restraints excluded: chain Q residue 171 ASP Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain Q residue 215 THR Chi-restraints excluded: chain Q residue 220 ILE Chi-restraints excluded: chain R residue 85 VAL Chi-restraints excluded: chain R residue 154 GLU Chi-restraints excluded: chain R residue 157 GLU Chi-restraints excluded: chain S residue 30 SER Chi-restraints excluded: chain S residue 45 THR Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain T residue 7 ASP Chi-restraints excluded: chain T residue 20 GLU Chi-restraints excluded: chain T residue 45 THR Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain U residue 21 THR Chi-restraints excluded: chain U residue 45 THR Chi-restraints excluded: chain U residue 97 ASP Chi-restraints excluded: chain U residue 113 GLN Chi-restraints excluded: chain V residue 22 SER Chi-restraints excluded: chain V residue 30 SER Chi-restraints excluded: chain V residue 44 SER Chi-restraints excluded: chain W residue 21 THR Chi-restraints excluded: chain W residue 30 SER Chi-restraints excluded: chain W residue 45 THR Chi-restraints excluded: chain X residue 30 SER Chi-restraints excluded: chain Y residue 86 ASP Chi-restraints excluded: chain Y residue 87 PHE Chi-restraints excluded: chain Y residue 93 ASP Chi-restraints excluded: chain Z residue 39 ASP Chi-restraints excluded: chain Z residue 87 PHE Chi-restraints excluded: chain Z residue 88 GLU Chi-restraints excluded: chain Z residue 94 LEU Chi-restraints excluded: chain Z residue 102 GLU Chi-restraints excluded: chain Z residue 108 THR Chi-restraints excluded: chain a residue 94 LEU Chi-restraints excluded: chain a residue 145 THR Chi-restraints excluded: chain b residue 90 LYS Chi-restraints excluded: chain b residue 94 LEU Chi-restraints excluded: chain b residue 108 THR Chi-restraints excluded: chain b residue 136 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain c residue 87 PHE Chi-restraints excluded: chain c residue 94 LEU Chi-restraints excluded: chain c residue 147 VAL Chi-restraints excluded: chain d residue 87 PHE Chi-restraints excluded: chain d residue 90 LYS Chi-restraints excluded: chain d residue 94 LEU Chi-restraints excluded: chain d residue 95 THR Chi-restraints excluded: chain d residue 130 LYS Chi-restraints excluded: chain d residue 147 VAL Chi-restraints excluded: chain e residue 77 VAL Chi-restraints excluded: chain e residue 124 SER Chi-restraints excluded: chain e residue 240 THR Chi-restraints excluded: chain e residue 253 ILE Chi-restraints excluded: chain e residue 279 ILE Chi-restraints excluded: chain e residue 643 GLU Chi-restraints excluded: chain e residue 669 GLU Chi-restraints excluded: chain e residue 689 MET Chi-restraints excluded: chain f residue 171 THR Chi-restraints excluded: chain f residue 197 ASP Chi-restraints excluded: chain f residue 273 VAL Chi-restraints excluded: chain f residue 284 ASP Chi-restraints excluded: chain f residue 598 GLU Chi-restraints excluded: chain f residue 662 LEU Chi-restraints excluded: chain g residue 57 SER Chi-restraints excluded: chain g residue 105 MET Chi-restraints excluded: chain g residue 124 SER Chi-restraints excluded: chain g residue 253 ILE Chi-restraints excluded: chain g residue 684 LYS Chi-restraints excluded: chain h residue 197 ASP Chi-restraints excluded: chain h residue 209 GLU Chi-restraints excluded: chain h residue 226 ASP Chi-restraints excluded: chain h residue 240 THR Chi-restraints excluded: chain h residue 273 VAL Chi-restraints excluded: chain h residue 461 SER Chi-restraints excluded: chain h residue 476 ARG Chi-restraints excluded: chain h residue 536 LYS Chi-restraints excluded: chain h residue 598 GLU Chi-restraints excluded: chain h residue 605 GLU Chi-restraints excluded: chain i residue 77 VAL Chi-restraints excluded: chain i residue 209 GLU Chi-restraints excluded: chain i residue 253 ILE Chi-restraints excluded: chain i residue 279 ILE Chi-restraints excluded: chain i residue 425 PHE Chi-restraints excluded: chain i residue 595 MET Chi-restraints excluded: chain j residue 156 ASP Chi-restraints excluded: chain j residue 171 THR Chi-restraints excluded: chain j residue 197 ASP Chi-restraints excluded: chain j residue 273 VAL Chi-restraints excluded: chain j residue 279 ILE Chi-restraints excluded: chain j residue 421 PHE Chi-restraints excluded: chain j residue 476 ARG Chi-restraints excluded: chain j residue 595 MET Chi-restraints excluded: chain j residue 605 GLU Chi-restraints excluded: chain k residue 56 SER Chi-restraints excluded: chain k residue 129 SER Chi-restraints excluded: chain l residue 25 SER Chi-restraints excluded: chain l residue 130 MET Chi-restraints excluded: chain m residue 129 SER Chi-restraints excluded: chain n residue 25 SER Chi-restraints excluded: chain o residue 113 VAL Chi-restraints excluded: chain o residue 129 SER Chi-restraints excluded: chain p residue 25 SER Chi-restraints excluded: chain t residue 50 LYS Chi-restraints excluded: chain u residue 43 LEU Chi-restraints excluded: chain v residue 13 THR Chi-restraints excluded: chain v residue 50 LYS Chi-restraints excluded: chain q residue 139 GLU Chi-restraints excluded: chain q residue 165 VAL Chi-restraints excluded: chain q residue 242 GLU Chi-restraints excluded: chain q residue 265 GLN Chi-restraints excluded: chain q residue 360 SER Chi-restraints excluded: chain q residue 379 VAL Chi-restraints excluded: chain r residue 41 GLU Chi-restraints excluded: chain r residue 63 LYS Chi-restraints excluded: chain r residue 75 GLU Chi-restraints excluded: chain r residue 113 ARG Chi-restraints excluded: chain r residue 268 GLU Chi-restraints excluded: chain r residue 469 LYS Chi-restraints excluded: chain s residue 87 GLU Chi-restraints excluded: chain s residue 111 GLU Chi-restraints excluded: chain s residue 139 GLU Chi-restraints excluded: chain s residue 165 VAL Chi-restraints excluded: chain s residue 360 SER Chi-restraints excluded: chain s residue 379 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1884 random chunks: chunk 1187 optimal weight: 1.9990 chunk 1592 optimal weight: 3.9990 chunk 457 optimal weight: 9.9990 chunk 1378 optimal weight: 7.9990 chunk 220 optimal weight: 8.9990 chunk 415 optimal weight: 3.9990 chunk 1496 optimal weight: 7.9990 chunk 626 optimal weight: 20.0000 chunk 1537 optimal weight: 10.0000 chunk 189 optimal weight: 7.9990 chunk 275 optimal weight: 6.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 366 ASN B 535 GLN D 366 ASN E 91 GLN F 317 GLN F 535 GLN H 153 GLN H 394 ASN ** H 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 726 GLN H 827 HIS H 867 ASN J 394 ASN J 684 ASN K 307 ASN ** K 694 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 728 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 661 GLN ** L 684 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 109 HIS ** O 92 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 109 HIS R 105 ASN S 82 ASN T 100 GLN Z 110 ASN c 110 ASN d 110 ASN f 261 ASN g 261 ASN h 261 ASN i 89 ASN i 518 ASN j 261 ASN l 53 GLN l 114 GLN n 53 GLN p 53 GLN t 41 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.158595 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3328 r_free = 0.3328 target = 0.125109 restraints weight = 173474.364| |-----------------------------------------------------------------------------| r_work (start): 0.3310 rms_B_bonded: 1.62 r_work: 0.3104 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.3051 rms_B_bonded: 3.16 restraints_weight: 0.2500 r_work (final): 0.3051 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8420 moved from start: 0.5037 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.084 152604 Z= 0.391 Angle : 0.696 11.384 206895 Z= 0.379 Chirality : 0.050 0.425 23193 Planarity : 0.006 0.066 26952 Dihedral : 5.183 32.685 20193 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 4.34 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.64 % Favored : 95.33 % Rotamer: Outliers : 2.53 % Allowed : 17.21 % Favored : 80.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.71 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.06), residues: 18888 helix: 1.21 (0.07), residues: 4968 sheet: 0.64 (0.08), residues: 3930 loop : -1.58 (0.05), residues: 9990 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP G 795 HIS 0.011 0.002 HIS K 114 PHE 0.030 0.003 PHE J 681 TYR 0.028 0.002 TYR s 163 ARG 0.011 0.001 ARG c 81 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 84806.79 seconds wall clock time: 1453 minutes 34.87 seconds (87214.87 seconds total)