Starting phenix.real_space_refine on Thu Mar 14 23:51:18 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eep_31079/03_2024/7eep_31079.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eep_31079/03_2024/7eep_31079.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.75 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eep_31079/03_2024/7eep_31079.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eep_31079/03_2024/7eep_31079.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eep_31079/03_2024/7eep_31079.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7eep_31079/03_2024/7eep_31079.pdb" } resolution = 3.75 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= 0.000 sd= 0.005 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 312 5.16 5 C 42720 2.51 5 N 12048 2.21 5 O 12996 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 21": "NH1" <-> "NH2" Residue "A ARG 35": "NH1" <-> "NH2" Residue "A ARG 87": "NH1" <-> "NH2" Residue "A ARG 103": "NH1" <-> "NH2" Residue "A ARG 117": "NH1" <-> "NH2" Residue "A ARG 146": "NH1" <-> "NH2" Residue "A ARG 155": "NH1" <-> "NH2" Residue "A ARG 157": "NH1" <-> "NH2" Residue "A PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 173": "NH1" <-> "NH2" Residue "A ARG 223": "NH1" <-> "NH2" Residue "A ARG 224": "NH1" <-> "NH2" Residue "A ARG 233": "NH1" <-> "NH2" Residue "A PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 259": "NH1" <-> "NH2" Residue "A ARG 270": "NH1" <-> "NH2" Residue "A TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 285": "NH1" <-> "NH2" Residue "A ARG 297": "NH1" <-> "NH2" Residue "A ARG 366": "NH1" <-> "NH2" Residue "A ARG 413": "NH1" <-> "NH2" Residue "A ARG 418": "NH1" <-> "NH2" Residue "A ARG 420": "NH1" <-> "NH2" Residue "A ARG 505": "NH1" <-> "NH2" Residue "A ARG 533": "NH1" <-> "NH2" Residue "A ARG 534": "NH1" <-> "NH2" Residue "A ARG 536": "NH1" <-> "NH2" Residue "A ARG 576": "NH1" <-> "NH2" Residue "B ARG 21": "NH1" <-> "NH2" Residue "B ARG 35": "NH1" <-> "NH2" Residue "B ARG 87": "NH1" <-> "NH2" Residue "B ARG 103": "NH1" <-> "NH2" Residue "B ARG 117": "NH1" <-> "NH2" Residue "B ARG 146": "NH1" <-> "NH2" Residue "B ARG 155": "NH1" <-> "NH2" Residue "B ARG 157": "NH1" <-> "NH2" Residue "B PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 173": "NH1" <-> "NH2" Residue "B ARG 223": "NH1" <-> "NH2" Residue "B ARG 224": "NH1" <-> "NH2" Residue "B ARG 233": "NH1" <-> "NH2" Residue "B PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 259": "NH1" <-> "NH2" Residue "B ARG 270": "NH1" <-> "NH2" Residue "B TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 285": "NH1" <-> "NH2" Residue "B ARG 297": "NH1" <-> "NH2" Residue "B ARG 366": "NH1" <-> "NH2" Residue "B ARG 413": "NH1" <-> "NH2" Residue "B ARG 418": "NH1" <-> "NH2" Residue "B ARG 420": "NH1" <-> "NH2" Residue "B ARG 505": "NH1" <-> "NH2" Residue "B ARG 533": "NH1" <-> "NH2" Residue "B ARG 534": "NH1" <-> "NH2" Residue "B ARG 536": "NH1" <-> "NH2" Residue "B ARG 576": "NH1" <-> "NH2" Residue "C ARG 21": "NH1" <-> "NH2" Residue "C ARG 35": "NH1" <-> "NH2" Residue "C ARG 87": "NH1" <-> "NH2" Residue "C ARG 103": "NH1" <-> "NH2" Residue "C ARG 117": "NH1" <-> "NH2" Residue "C ARG 146": "NH1" <-> "NH2" Residue "C ARG 155": "NH1" <-> "NH2" Residue "C ARG 157": "NH1" <-> "NH2" Residue "C PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 173": "NH1" <-> "NH2" Residue "C ARG 223": "NH1" <-> "NH2" Residue "C ARG 224": "NH1" <-> "NH2" Residue "C ARG 233": "NH1" <-> "NH2" Residue "C PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 259": "NH1" <-> "NH2" Residue "C ARG 270": "NH1" <-> "NH2" Residue "C TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 285": "NH1" <-> "NH2" Residue "C ARG 297": "NH1" <-> "NH2" Residue "C ARG 366": "NH1" <-> "NH2" Residue "C ARG 413": "NH1" <-> "NH2" Residue "C ARG 418": "NH1" <-> "NH2" Residue "C ARG 420": "NH1" <-> "NH2" Residue "C ARG 505": "NH1" <-> "NH2" Residue "C ARG 533": "NH1" <-> "NH2" Residue "C ARG 534": "NH1" <-> "NH2" Residue "C ARG 536": "NH1" <-> "NH2" Residue "C ARG 576": "NH1" <-> "NH2" Residue "D ARG 21": "NH1" <-> "NH2" Residue "D ARG 35": "NH1" <-> "NH2" Residue "D ARG 87": "NH1" <-> "NH2" Residue "D ARG 103": "NH1" <-> "NH2" Residue "D ARG 117": "NH1" <-> "NH2" Residue "D ARG 146": "NH1" <-> "NH2" Residue "D ARG 155": "NH1" <-> "NH2" Residue "D ARG 157": "NH1" <-> "NH2" Residue "D PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 173": "NH1" <-> "NH2" Residue "D ARG 223": "NH1" <-> "NH2" Residue "D ARG 224": "NH1" <-> "NH2" Residue "D ARG 233": "NH1" <-> "NH2" Residue "D PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 259": "NH1" <-> "NH2" Residue "D ARG 270": "NH1" <-> "NH2" Residue "D TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 285": "NH1" <-> "NH2" Residue "D ARG 297": "NH1" <-> "NH2" Residue "D ARG 366": "NH1" <-> "NH2" Residue "D ARG 413": "NH1" <-> "NH2" Residue "D ARG 418": "NH1" <-> "NH2" Residue "D ARG 420": "NH1" <-> "NH2" Residue "D ARG 505": "NH1" <-> "NH2" Residue "D ARG 533": "NH1" <-> "NH2" Residue "D ARG 534": "NH1" <-> "NH2" Residue "D ARG 536": "NH1" <-> "NH2" Residue "D ARG 576": "NH1" <-> "NH2" Residue "E ARG 21": "NH1" <-> "NH2" Residue "E ARG 35": "NH1" <-> "NH2" Residue "E ARG 87": "NH1" <-> "NH2" Residue "E ARG 103": "NH1" <-> "NH2" Residue "E ARG 117": "NH1" <-> "NH2" Residue "E ARG 146": "NH1" <-> "NH2" Residue "E ARG 155": "NH1" <-> "NH2" Residue "E ARG 157": "NH1" <-> "NH2" Residue "E PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 173": "NH1" <-> "NH2" Residue "E ARG 223": "NH1" <-> "NH2" Residue "E ARG 224": "NH1" <-> "NH2" Residue "E ARG 233": "NH1" <-> "NH2" Residue "E PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 259": "NH1" <-> "NH2" Residue "E ARG 270": "NH1" <-> "NH2" Residue "E TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 285": "NH1" <-> "NH2" Residue "E ARG 297": "NH1" <-> "NH2" Residue "E ARG 366": "NH1" <-> "NH2" Residue "E ARG 413": "NH1" <-> "NH2" Residue "E ARG 418": "NH1" <-> "NH2" Residue "E ARG 420": "NH1" <-> "NH2" Residue "E ARG 505": "NH1" <-> "NH2" Residue "E ARG 533": "NH1" <-> "NH2" Residue "E ARG 534": "NH1" <-> "NH2" Residue "E ARG 536": "NH1" <-> "NH2" Residue "E ARG 576": "NH1" <-> "NH2" Residue "F ARG 21": "NH1" <-> "NH2" Residue "F ARG 35": "NH1" <-> "NH2" Residue "F ARG 87": "NH1" <-> "NH2" Residue "F ARG 103": "NH1" <-> "NH2" Residue "F ARG 117": "NH1" <-> "NH2" Residue "F ARG 146": "NH1" <-> "NH2" Residue "F ARG 155": "NH1" <-> "NH2" Residue "F ARG 157": "NH1" <-> "NH2" Residue "F PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 173": "NH1" <-> "NH2" Residue "F ARG 223": "NH1" <-> "NH2" Residue "F ARG 224": "NH1" <-> "NH2" Residue "F ARG 233": "NH1" <-> "NH2" Residue "F PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 259": "NH1" <-> "NH2" Residue "F ARG 270": "NH1" <-> "NH2" Residue "F TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 285": "NH1" <-> "NH2" Residue "F ARG 297": "NH1" <-> "NH2" Residue "F ARG 366": "NH1" <-> "NH2" Residue "F ARG 413": "NH1" <-> "NH2" Residue "F ARG 418": "NH1" <-> "NH2" Residue "F ARG 420": "NH1" <-> "NH2" Residue "F ARG 505": "NH1" <-> "NH2" Residue "F ARG 533": "NH1" <-> "NH2" Residue "F ARG 534": "NH1" <-> "NH2" Residue "F ARG 536": "NH1" <-> "NH2" Residue "F ARG 576": "NH1" <-> "NH2" Residue "G ARG 21": "NH1" <-> "NH2" Residue "G ARG 35": "NH1" <-> "NH2" Residue "G ARG 87": "NH1" <-> "NH2" Residue "G ARG 103": "NH1" <-> "NH2" Residue "G ARG 117": "NH1" <-> "NH2" Residue "G ARG 146": "NH1" <-> "NH2" Residue "G ARG 155": "NH1" <-> "NH2" Residue "G ARG 157": "NH1" <-> "NH2" Residue "G PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 173": "NH1" <-> "NH2" Residue "G ARG 223": "NH1" <-> "NH2" Residue "G ARG 224": "NH1" <-> "NH2" Residue "G ARG 233": "NH1" <-> "NH2" Residue "G PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 259": "NH1" <-> "NH2" Residue "G ARG 270": "NH1" <-> "NH2" Residue "G TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 285": "NH1" <-> "NH2" Residue "G ARG 297": "NH1" <-> "NH2" Residue "G ARG 366": "NH1" <-> "NH2" Residue "G ARG 413": "NH1" <-> "NH2" Residue "G ARG 418": "NH1" <-> "NH2" Residue "G ARG 420": "NH1" <-> "NH2" Residue "G ARG 505": "NH1" <-> "NH2" Residue "G ARG 533": "NH1" <-> "NH2" Residue "G ARG 534": "NH1" <-> "NH2" Residue "G ARG 536": "NH1" <-> "NH2" Residue "G ARG 576": "NH1" <-> "NH2" Residue "H ARG 21": "NH1" <-> "NH2" Residue "H ARG 35": "NH1" <-> "NH2" Residue "H ARG 87": "NH1" <-> "NH2" Residue "H ARG 103": "NH1" <-> "NH2" Residue "H ARG 117": "NH1" <-> "NH2" Residue "H ARG 146": "NH1" <-> "NH2" Residue "H ARG 155": "NH1" <-> "NH2" Residue "H ARG 157": "NH1" <-> "NH2" Residue "H PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 173": "NH1" <-> "NH2" Residue "H ARG 223": "NH1" <-> "NH2" Residue "H ARG 224": "NH1" <-> "NH2" Residue "H ARG 233": "NH1" <-> "NH2" Residue "H PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 259": "NH1" <-> "NH2" Residue "H ARG 270": "NH1" <-> "NH2" Residue "H TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 285": "NH1" <-> "NH2" Residue "H ARG 297": "NH1" <-> "NH2" Residue "H ARG 366": "NH1" <-> "NH2" Residue "H ARG 413": "NH1" <-> "NH2" Residue "H ARG 418": "NH1" <-> "NH2" Residue "H ARG 420": "NH1" <-> "NH2" Residue "H ARG 505": "NH1" <-> "NH2" Residue "H ARG 533": "NH1" <-> "NH2" Residue "H ARG 534": "NH1" <-> "NH2" Residue "H ARG 536": "NH1" <-> "NH2" Residue "H ARG 576": "NH1" <-> "NH2" Residue "I ARG 21": "NH1" <-> "NH2" Residue "I ARG 35": "NH1" <-> "NH2" Residue "I ARG 87": "NH1" <-> "NH2" Residue "I ARG 103": "NH1" <-> "NH2" Residue "I ARG 117": "NH1" <-> "NH2" Residue "I ARG 146": "NH1" <-> "NH2" Residue "I ARG 155": "NH1" <-> "NH2" Residue "I ARG 157": "NH1" <-> "NH2" Residue "I PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 173": "NH1" <-> "NH2" Residue "I ARG 223": "NH1" <-> "NH2" Residue "I ARG 224": "NH1" <-> "NH2" Residue "I ARG 233": "NH1" <-> "NH2" Residue "I PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 259": "NH1" <-> "NH2" Residue "I ARG 270": "NH1" <-> "NH2" Residue "I TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 285": "NH1" <-> "NH2" Residue "I ARG 297": "NH1" <-> "NH2" Residue "I ARG 366": "NH1" <-> "NH2" Residue "I ARG 413": "NH1" <-> "NH2" Residue "I ARG 418": "NH1" <-> "NH2" Residue "I ARG 420": "NH1" <-> "NH2" Residue "I ARG 505": "NH1" <-> "NH2" Residue "I ARG 533": "NH1" <-> "NH2" Residue "I ARG 534": "NH1" <-> "NH2" Residue "I ARG 536": "NH1" <-> "NH2" Residue "I ARG 576": "NH1" <-> "NH2" Residue "J ARG 21": "NH1" <-> "NH2" Residue "J ARG 35": "NH1" <-> "NH2" Residue "J ARG 87": "NH1" <-> "NH2" Residue "J ARG 103": "NH1" <-> "NH2" Residue "J ARG 117": "NH1" <-> "NH2" Residue "J ARG 146": "NH1" <-> "NH2" Residue "J ARG 155": "NH1" <-> "NH2" Residue "J ARG 157": "NH1" <-> "NH2" Residue "J PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 173": "NH1" <-> "NH2" Residue "J ARG 223": "NH1" <-> "NH2" Residue "J ARG 224": "NH1" <-> "NH2" Residue "J ARG 233": "NH1" <-> "NH2" Residue "J PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 259": "NH1" <-> "NH2" Residue "J ARG 270": "NH1" <-> "NH2" Residue "J TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 285": "NH1" <-> "NH2" Residue "J ARG 297": "NH1" <-> "NH2" Residue "J ARG 366": "NH1" <-> "NH2" Residue "J ARG 413": "NH1" <-> "NH2" Residue "J ARG 418": "NH1" <-> "NH2" Residue "J ARG 420": "NH1" <-> "NH2" Residue "J ARG 505": "NH1" <-> "NH2" Residue "J ARG 533": "NH1" <-> "NH2" Residue "J ARG 534": "NH1" <-> "NH2" Residue "J ARG 536": "NH1" <-> "NH2" Residue "J ARG 576": "NH1" <-> "NH2" Residue "K ARG 21": "NH1" <-> "NH2" Residue "K ARG 35": "NH1" <-> "NH2" Residue "K ARG 87": "NH1" <-> "NH2" Residue "K ARG 103": "NH1" <-> "NH2" Residue "K ARG 117": "NH1" <-> "NH2" Residue "K ARG 146": "NH1" <-> "NH2" Residue "K ARG 155": "NH1" <-> "NH2" Residue "K ARG 157": "NH1" <-> "NH2" Residue "K PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 173": "NH1" <-> "NH2" Residue "K ARG 223": "NH1" <-> "NH2" Residue "K ARG 224": "NH1" <-> "NH2" Residue "K ARG 233": "NH1" <-> "NH2" Residue "K PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 259": "NH1" <-> "NH2" Residue "K ARG 270": "NH1" <-> "NH2" Residue "K TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 285": "NH1" <-> "NH2" Residue "K ARG 297": "NH1" <-> "NH2" Residue "K ARG 366": "NH1" <-> "NH2" Residue "K ARG 413": "NH1" <-> "NH2" Residue "K ARG 418": "NH1" <-> "NH2" Residue "K ARG 420": "NH1" <-> "NH2" Residue "K ARG 505": "NH1" <-> "NH2" Residue "K ARG 533": "NH1" <-> "NH2" Residue "K ARG 534": "NH1" <-> "NH2" Residue "K ARG 536": "NH1" <-> "NH2" Residue "K ARG 576": "NH1" <-> "NH2" Residue "L ARG 21": "NH1" <-> "NH2" Residue "L ARG 35": "NH1" <-> "NH2" Residue "L ARG 87": "NH1" <-> "NH2" Residue "L ARG 103": "NH1" <-> "NH2" Residue "L ARG 117": "NH1" <-> "NH2" Residue "L ARG 146": "NH1" <-> "NH2" Residue "L ARG 155": "NH1" <-> "NH2" Residue "L ARG 157": "NH1" <-> "NH2" Residue "L PHE 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 173": "NH1" <-> "NH2" Residue "L ARG 223": "NH1" <-> "NH2" Residue "L ARG 224": "NH1" <-> "NH2" Residue "L ARG 233": "NH1" <-> "NH2" Residue "L PHE 243": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 259": "NH1" <-> "NH2" Residue "L ARG 270": "NH1" <-> "NH2" Residue "L TYR 281": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 285": "NH1" <-> "NH2" Residue "L ARG 297": "NH1" <-> "NH2" Residue "L ARG 366": "NH1" <-> "NH2" Residue "L ARG 413": "NH1" <-> "NH2" Residue "L ARG 418": "NH1" <-> "NH2" Residue "L ARG 420": "NH1" <-> "NH2" Residue "L ARG 505": "NH1" <-> "NH2" Residue "L ARG 533": "NH1" <-> "NH2" Residue "L ARG 534": "NH1" <-> "NH2" Residue "L ARG 536": "NH1" <-> "NH2" Residue "L ARG 576": "NH1" <-> "NH2" Residue "M ARG 5": "NH1" <-> "NH2" Residue "M ARG 22": "NH1" <-> "NH2" Residue "M ARG 114": "NH1" <-> "NH2" Residue "M ARG 160": "NH1" <-> "NH2" Residue "N ARG 5": "NH1" <-> "NH2" Residue "N ARG 22": "NH1" <-> "NH2" Residue "N ARG 114": "NH1" <-> "NH2" Residue "N ARG 160": "NH1" <-> "NH2" Residue "O ARG 5": "NH1" <-> "NH2" Residue "O ARG 22": "NH1" <-> "NH2" Residue "O ARG 114": "NH1" <-> "NH2" Residue "O ARG 160": "NH1" <-> "NH2" Residue "P ARG 5": "NH1" <-> "NH2" Residue "P ARG 22": "NH1" <-> "NH2" Residue "P ARG 114": "NH1" <-> "NH2" Residue "P ARG 160": "NH1" <-> "NH2" Residue "Q ARG 5": "NH1" <-> "NH2" Residue "Q ARG 22": "NH1" <-> "NH2" Residue "Q ARG 114": "NH1" <-> "NH2" Residue "Q ARG 160": "NH1" <-> "NH2" Residue "R ARG 5": "NH1" <-> "NH2" Residue "R ARG 22": "NH1" <-> "NH2" Residue "R ARG 114": "NH1" <-> "NH2" Residue "R ARG 160": "NH1" <-> "NH2" Residue "S ARG 5": "NH1" <-> "NH2" Residue "S ARG 22": "NH1" <-> "NH2" Residue "S ARG 114": "NH1" <-> "NH2" Residue "S ARG 160": "NH1" <-> "NH2" Residue "T ARG 5": "NH1" <-> "NH2" Residue "T ARG 22": "NH1" <-> "NH2" Residue "T ARG 114": "NH1" <-> "NH2" Residue "T ARG 160": "NH1" <-> "NH2" Residue "U ARG 5": "NH1" <-> "NH2" Residue "U ARG 22": "NH1" <-> "NH2" Residue "U ARG 114": "NH1" <-> "NH2" Residue "U ARG 160": "NH1" <-> "NH2" Residue "V ARG 5": "NH1" <-> "NH2" Residue "V ARG 22": "NH1" <-> "NH2" Residue "V ARG 114": "NH1" <-> "NH2" Residue "V ARG 160": "NH1" <-> "NH2" Residue "W ARG 5": "NH1" <-> "NH2" Residue "W ARG 22": "NH1" <-> "NH2" Residue "W ARG 114": "NH1" <-> "NH2" Residue "W ARG 160": "NH1" <-> "NH2" Residue "X ARG 5": "NH1" <-> "NH2" Residue "X ARG 22": "NH1" <-> "NH2" Residue "X ARG 114": "NH1" <-> "NH2" Residue "X ARG 160": "NH1" <-> "NH2" Time to flip residues: 0.15s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 68076 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "B" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "C" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "D" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "E" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "F" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "G" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "H" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "I" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "J" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "K" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "L" Number of atoms: 4274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 529, 4274 Classifications: {'peptide': 529} Link IDs: {'PTRANS': 25, 'TRANS': 503} Chain breaks: 3 Chain: "M" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "N" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "O" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "P" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "Q" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "R" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "S" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "T" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "U" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "V" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "W" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Chain: "X" Number of atoms: 1399 Number of conformers: 1 Conformer: "" Number of residues, atoms: 182, 1399 Classifications: {'peptide': 182} Link IDs: {'PTRANS': 10, 'TRANS': 171} Time building chain proxies: 24.90, per 1000 atoms: 0.37 Number of scatterers: 68076 At special positions: 0 Unit cell: (189.431, 189.431, 234.003, 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 312 16.00 O 12996 8.00 N 12048 7.00 C 42720 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: 17.70 Conformation dependent library (CDL) restraints added in 8.7 seconds 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16080 Finding SS restraints... Secondary structure from input PDB file: 348 helices and 84 sheets defined 37.8% alpha, 9.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.18 Creating SS restraints... Processing helix chain 'A' and resid 13 through 18 Processing helix chain 'A' and resid 18 through 23 Processing helix chain 'A' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE A 32 " --> pdb=" O ARG A 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE A 33 " --> pdb=" O LYS A 29 " (cutoff:3.500A) Processing helix chain 'A' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS A 50 " --> pdb=" O GLU A 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU A 52 " --> pdb=" O LEU A 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA A 53 " --> pdb=" O GLN A 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG A 54 " --> pdb=" O LYS A 50 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 78 removed outlier: 3.611A pdb=" N GLY A 70 " --> pdb=" O LEU A 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU A 71 " --> pdb=" O SER A 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY A 73 " --> pdb=" O ARG A 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL A 74 " --> pdb=" O GLY A 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE A 75 " --> pdb=" O LEU A 71 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN A 77 " --> pdb=" O GLY A 73 " (cutoff:3.500A) Processing helix chain 'A' and resid 97 through 102 Processing helix chain 'A' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER A 109 " --> pdb=" O VAL A 105 " (cutoff:3.500A) Processing helix chain 'A' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU A 114 " --> pdb=" O GLU A 110 " (cutoff:3.500A) Processing helix chain 'A' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL A 124 " --> pdb=" O LEU A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 146 through 150 Processing helix chain 'A' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY A 179 " --> pdb=" O ALA A 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU A 181 " --> pdb=" O GLU A 177 " (cutoff:3.500A) Processing helix chain 'A' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN A 295 " --> pdb=" O GLN A 291 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS A 296 " --> pdb=" O ASP A 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG A 297 " --> pdb=" O ALA A 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU A 301 " --> pdb=" O ARG A 297 " (cutoff:3.500A) Processing helix chain 'A' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER A 331 " --> pdb=" O ARG A 327 " (cutoff:3.500A) Processing helix chain 'A' and resid 350 through 358 removed outlier: 3.574A pdb=" N ALA A 355 " --> pdb=" O ASN A 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU A 356 " --> pdb=" O GLY A 352 " (cutoff:3.500A) Processing helix chain 'A' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE A 363 " --> pdb=" O SER A 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE A 364 " --> pdb=" O ALA A 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 359 through 364' Processing helix chain 'A' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR A 412 " --> pdb=" O GLU A 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG A 413 " --> pdb=" O LEU A 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN A 414 " --> pdb=" O ALA A 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU A 417 " --> pdb=" O ARG A 413 " (cutoff:3.500A) Processing helix chain 'A' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN A 421 " --> pdb=" O LEU A 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE A 422 " --> pdb=" O ARG A 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 417 through 422' Processing helix chain 'A' and resid 424 through 433 removed outlier: 3.874A pdb=" N TYR A 428 " --> pdb=" O LYS A 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE A 429 " --> pdb=" O ALA A 425 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ARG A 430 " --> pdb=" O PRO A 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL A 431 " --> pdb=" O ASP A 427 " (cutoff:3.500A) Processing helix chain 'A' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL A 441 " --> pdb=" O PRO A 438 " (cutoff:3.500A) Processing helix chain 'A' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP A 480 " --> pdb=" O GLU A 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE A 481 " --> pdb=" O LEU A 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 476 through 481' Processing helix chain 'A' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU A 495 " --> pdb=" O ASN A 491 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN A 499 " --> pdb=" O GLU A 495 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU A 500 " --> pdb=" O GLN A 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU A 503 " --> pdb=" O GLN A 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU A 506 " --> pdb=" O GLU A 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR A 507 " --> pdb=" O LEU A 503 " (cutoff:3.500A) Processing helix chain 'A' and resid 526 through 535 removed outlier: 3.883A pdb=" N ALA A 531 " --> pdb=" O THR A 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS A 532 " --> pdb=" O LYS A 528 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG A 533 " --> pdb=" O LEU A 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU A 535 " --> pdb=" O ALA A 531 " (cutoff:3.500A) Processing helix chain 'A' and resid 542 through 547 Processing helix chain 'A' and resid 561 through 565 Processing helix chain 'A' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN A 578 " --> pdb=" O ALA A 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN A 579 " --> pdb=" O ALA A 575 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 18 Processing helix chain 'B' and resid 18 through 23 Processing helix chain 'B' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE B 32 " --> pdb=" O ARG B 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE B 33 " --> pdb=" O LYS B 29 " (cutoff:3.500A) Processing helix chain 'B' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS B 50 " --> pdb=" O GLU B 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU B 52 " --> pdb=" O LEU B 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA B 53 " --> pdb=" O GLN B 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG B 54 " --> pdb=" O LYS B 50 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 78 removed outlier: 3.609A pdb=" N GLY B 70 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N LEU B 71 " --> pdb=" O SER B 67 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY B 73 " --> pdb=" O ARG B 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL B 74 " --> pdb=" O GLY B 70 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE B 75 " --> pdb=" O LEU B 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN B 77 " --> pdb=" O GLY B 73 " (cutoff:3.500A) Processing helix chain 'B' and resid 97 through 102 Processing helix chain 'B' and resid 104 through 109 removed outlier: 3.527A pdb=" N SER B 109 " --> pdb=" O VAL B 105 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU B 114 " --> pdb=" O GLU B 110 " (cutoff:3.500A) Processing helix chain 'B' and resid 119 through 124 removed outlier: 3.643A pdb=" N VAL B 124 " --> pdb=" O LEU B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 146 through 150 Processing helix chain 'B' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY B 179 " --> pdb=" O ALA B 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU B 181 " --> pdb=" O GLU B 177 " (cutoff:3.500A) Processing helix chain 'B' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN B 295 " --> pdb=" O GLN B 291 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS B 296 " --> pdb=" O ASP B 292 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ARG B 297 " --> pdb=" O ALA B 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU B 301 " --> pdb=" O ARG B 297 " (cutoff:3.500A) Processing helix chain 'B' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER B 331 " --> pdb=" O ARG B 327 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 358 removed outlier: 3.574A pdb=" N ALA B 355 " --> pdb=" O ASN B 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU B 356 " --> pdb=" O GLY B 352 " (cutoff:3.500A) Processing helix chain 'B' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE B 363 " --> pdb=" O SER B 359 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE B 364 " --> pdb=" O ALA B 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 359 through 364' Processing helix chain 'B' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR B 412 " --> pdb=" O GLU B 408 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG B 413 " --> pdb=" O LEU B 409 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN B 414 " --> pdb=" O ALA B 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU B 417 " --> pdb=" O ARG B 413 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN B 421 " --> pdb=" O LEU B 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE B 422 " --> pdb=" O ARG B 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 417 through 422' Processing helix chain 'B' and resid 424 through 433 removed outlier: 3.872A pdb=" N TYR B 428 " --> pdb=" O LYS B 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE B 429 " --> pdb=" O ALA B 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG B 430 " --> pdb=" O PRO B 426 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N VAL B 431 " --> pdb=" O ASP B 427 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 441 removed outlier: 3.551A pdb=" N VAL B 441 " --> pdb=" O PRO B 438 " (cutoff:3.500A) Processing helix chain 'B' and resid 476 through 481 removed outlier: 3.630A pdb=" N ASP B 480 " --> pdb=" O GLU B 476 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE B 481 " --> pdb=" O LEU B 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 476 through 481' Processing helix chain 'B' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU B 495 " --> pdb=" O ASN B 491 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN B 499 " --> pdb=" O GLU B 495 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU B 500 " --> pdb=" O GLN B 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU B 503 " --> pdb=" O GLN B 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU B 506 " --> pdb=" O GLU B 502 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR B 507 " --> pdb=" O LEU B 503 " (cutoff:3.500A) Processing helix chain 'B' and resid 526 through 535 removed outlier: 3.884A pdb=" N ALA B 531 " --> pdb=" O THR B 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS B 532 " --> pdb=" O LYS B 528 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ARG B 533 " --> pdb=" O LEU B 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU B 535 " --> pdb=" O ALA B 531 " (cutoff:3.500A) Processing helix chain 'B' and resid 542 through 547 Processing helix chain 'B' and resid 561 through 565 Processing helix chain 'B' and resid 570 through 580 removed outlier: 3.942A pdb=" N GLN B 578 " --> pdb=" O ALA B 574 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN B 579 " --> pdb=" O ALA B 575 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 18 Processing helix chain 'C' and resid 18 through 23 Processing helix chain 'C' and resid 27 through 36 removed outlier: 3.801A pdb=" N PHE C 32 " --> pdb=" O ARG C 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE C 33 " --> pdb=" O LYS C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS C 50 " --> pdb=" O GLU C 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU C 52 " --> pdb=" O LEU C 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA C 53 " --> pdb=" O GLN C 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG C 54 " --> pdb=" O LYS C 50 " (cutoff:3.500A) Processing helix chain 'C' and resid 65 through 78 removed outlier: 3.611A pdb=" N GLY C 70 " --> pdb=" O LEU C 66 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU C 71 " --> pdb=" O SER C 67 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY C 73 " --> pdb=" O ARG C 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL C 74 " --> pdb=" O GLY C 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE C 75 " --> pdb=" O LEU C 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN C 77 " --> pdb=" O GLY C 73 " (cutoff:3.500A) Processing helix chain 'C' and resid 97 through 102 Processing helix chain 'C' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER C 109 " --> pdb=" O VAL C 105 " (cutoff:3.500A) Processing helix chain 'C' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU C 114 " --> pdb=" O GLU C 110 " (cutoff:3.500A) Processing helix chain 'C' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL C 124 " --> pdb=" O LEU C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 146 through 150 Processing helix chain 'C' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY C 179 " --> pdb=" O ALA C 175 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N GLU C 181 " --> pdb=" O GLU C 177 " (cutoff:3.500A) Processing helix chain 'C' and resid 291 through 305 removed outlier: 3.617A pdb=" N ASN C 295 " --> pdb=" O GLN C 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS C 296 " --> pdb=" O ASP C 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG C 297 " --> pdb=" O ALA C 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU C 301 " --> pdb=" O ARG C 297 " (cutoff:3.500A) Processing helix chain 'C' and resid 326 through 331 removed outlier: 3.749A pdb=" N SER C 331 " --> pdb=" O ARG C 327 " (cutoff:3.500A) Processing helix chain 'C' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA C 355 " --> pdb=" O ASN C 351 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU C 356 " --> pdb=" O GLY C 352 " (cutoff:3.500A) Processing helix chain 'C' and resid 359 through 364 removed outlier: 3.786A pdb=" N PHE C 363 " --> pdb=" O SER C 359 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE C 364 " --> pdb=" O ALA C 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 359 through 364' Processing helix chain 'C' and resid 403 through 417 removed outlier: 3.671A pdb=" N TYR C 412 " --> pdb=" O GLU C 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG C 413 " --> pdb=" O LEU C 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN C 414 " --> pdb=" O ALA C 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU C 417 " --> pdb=" O ARG C 413 " (cutoff:3.500A) Processing helix chain 'C' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN C 421 " --> pdb=" O LEU C 417 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N PHE C 422 " --> pdb=" O ARG C 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 417 through 422' Processing helix chain 'C' and resid 424 through 433 removed outlier: 3.874A pdb=" N TYR C 428 " --> pdb=" O LYS C 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE C 429 " --> pdb=" O ALA C 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG C 430 " --> pdb=" O PRO C 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL C 431 " --> pdb=" O ASP C 427 " (cutoff:3.500A) Processing helix chain 'C' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL C 441 " --> pdb=" O PRO C 438 " (cutoff:3.500A) Processing helix chain 'C' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP C 480 " --> pdb=" O GLU C 476 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE C 481 " --> pdb=" O LEU C 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 476 through 481' Processing helix chain 'C' and resid 491 through 508 removed outlier: 3.513A pdb=" N GLU C 495 " --> pdb=" O ASN C 491 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN C 499 " --> pdb=" O GLU C 495 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU C 500 " --> pdb=" O GLN C 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU C 503 " --> pdb=" O GLN C 499 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LEU C 506 " --> pdb=" O GLU C 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR C 507 " --> pdb=" O LEU C 503 " (cutoff:3.500A) Processing helix chain 'C' and resid 526 through 535 removed outlier: 3.884A pdb=" N ALA C 531 " --> pdb=" O THR C 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS C 532 " --> pdb=" O LYS C 528 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG C 533 " --> pdb=" O LEU C 529 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU C 535 " --> pdb=" O ALA C 531 " (cutoff:3.500A) Processing helix chain 'C' and resid 542 through 547 Processing helix chain 'C' and resid 561 through 565 Processing helix chain 'C' and resid 570 through 580 removed outlier: 3.942A pdb=" N GLN C 578 " --> pdb=" O ALA C 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN C 579 " --> pdb=" O ALA C 575 " (cutoff:3.500A) Processing helix chain 'D' and resid 13 through 18 Processing helix chain 'D' and resid 18 through 23 Processing helix chain 'D' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE D 32 " --> pdb=" O ARG D 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE D 33 " --> pdb=" O LYS D 29 " (cutoff:3.500A) Processing helix chain 'D' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS D 50 " --> pdb=" O GLU D 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU D 52 " --> pdb=" O LEU D 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA D 53 " --> pdb=" O GLN D 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG D 54 " --> pdb=" O LYS D 50 " (cutoff:3.500A) Processing helix chain 'D' and resid 65 through 78 removed outlier: 3.610A pdb=" N GLY D 70 " --> pdb=" O LEU D 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU D 71 " --> pdb=" O SER D 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY D 73 " --> pdb=" O ARG D 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL D 74 " --> pdb=" O GLY D 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE D 75 " --> pdb=" O LEU D 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN D 77 " --> pdb=" O GLY D 73 " (cutoff:3.500A) Processing helix chain 'D' and resid 97 through 102 Processing helix chain 'D' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER D 109 " --> pdb=" O VAL D 105 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU D 114 " --> pdb=" O GLU D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL D 124 " --> pdb=" O LEU D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 146 through 150 Processing helix chain 'D' and resid 175 through 183 removed outlier: 3.591A pdb=" N GLY D 179 " --> pdb=" O ALA D 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU D 181 " --> pdb=" O GLU D 177 " (cutoff:3.500A) Processing helix chain 'D' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN D 295 " --> pdb=" O GLN D 291 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS D 296 " --> pdb=" O ASP D 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG D 297 " --> pdb=" O ALA D 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU D 301 " --> pdb=" O ARG D 297 " (cutoff:3.500A) Processing helix chain 'D' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER D 331 " --> pdb=" O ARG D 327 " (cutoff:3.500A) Processing helix chain 'D' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA D 355 " --> pdb=" O ASN D 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU D 356 " --> pdb=" O GLY D 352 " (cutoff:3.500A) Processing helix chain 'D' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE D 363 " --> pdb=" O SER D 359 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE D 364 " --> pdb=" O ALA D 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 359 through 364' Processing helix chain 'D' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR D 412 " --> pdb=" O GLU D 408 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG D 413 " --> pdb=" O LEU D 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN D 414 " --> pdb=" O ALA D 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU D 417 " --> pdb=" O ARG D 413 " (cutoff:3.500A) Processing helix chain 'D' and resid 417 through 422 removed outlier: 3.920A pdb=" N GLN D 421 " --> pdb=" O LEU D 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE D 422 " --> pdb=" O ARG D 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 417 through 422' Processing helix chain 'D' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR D 428 " --> pdb=" O LYS D 424 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ILE D 429 " --> pdb=" O ALA D 425 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ARG D 430 " --> pdb=" O PRO D 426 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N VAL D 431 " --> pdb=" O ASP D 427 " (cutoff:3.500A) Processing helix chain 'D' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL D 441 " --> pdb=" O PRO D 438 " (cutoff:3.500A) Processing helix chain 'D' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP D 480 " --> pdb=" O GLU D 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE D 481 " --> pdb=" O LEU D 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 476 through 481' Processing helix chain 'D' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU D 495 " --> pdb=" O ASN D 491 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N GLN D 499 " --> pdb=" O GLU D 495 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU D 500 " --> pdb=" O GLN D 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU D 503 " --> pdb=" O GLN D 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU D 506 " --> pdb=" O GLU D 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR D 507 " --> pdb=" O LEU D 503 " (cutoff:3.500A) Processing helix chain 'D' and resid 526 through 535 removed outlier: 3.883A pdb=" N ALA D 531 " --> pdb=" O THR D 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS D 532 " --> pdb=" O LYS D 528 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG D 533 " --> pdb=" O LEU D 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU D 535 " --> pdb=" O ALA D 531 " (cutoff:3.500A) Processing helix chain 'D' and resid 542 through 547 Processing helix chain 'D' and resid 561 through 565 Processing helix chain 'D' and resid 570 through 580 removed outlier: 3.942A pdb=" N GLN D 578 " --> pdb=" O ALA D 574 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN D 579 " --> pdb=" O ALA D 575 " (cutoff:3.500A) Processing helix chain 'E' and resid 13 through 18 Processing helix chain 'E' and resid 18 through 23 Processing helix chain 'E' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE E 32 " --> pdb=" O ARG E 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE E 33 " --> pdb=" O LYS E 29 " (cutoff:3.500A) Processing helix chain 'E' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS E 50 " --> pdb=" O GLU E 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU E 52 " --> pdb=" O LEU E 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA E 53 " --> pdb=" O GLN E 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG E 54 " --> pdb=" O LYS E 50 " (cutoff:3.500A) Processing helix chain 'E' and resid 65 through 78 removed outlier: 3.610A pdb=" N GLY E 70 " --> pdb=" O LEU E 66 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU E 71 " --> pdb=" O SER E 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY E 73 " --> pdb=" O ARG E 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL E 74 " --> pdb=" O GLY E 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE E 75 " --> pdb=" O LEU E 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN E 77 " --> pdb=" O GLY E 73 " (cutoff:3.500A) Processing helix chain 'E' and resid 97 through 102 Processing helix chain 'E' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER E 109 " --> pdb=" O VAL E 105 " (cutoff:3.500A) Processing helix chain 'E' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU E 114 " --> pdb=" O GLU E 110 " (cutoff:3.500A) Processing helix chain 'E' and resid 119 through 124 removed outlier: 3.642A pdb=" N VAL E 124 " --> pdb=" O LEU E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 146 through 150 Processing helix chain 'E' and resid 175 through 183 removed outlier: 3.591A pdb=" N GLY E 179 " --> pdb=" O ALA E 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU E 181 " --> pdb=" O GLU E 177 " (cutoff:3.500A) Processing helix chain 'E' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN E 295 " --> pdb=" O GLN E 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS E 296 " --> pdb=" O ASP E 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG E 297 " --> pdb=" O ALA E 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU E 301 " --> pdb=" O ARG E 297 " (cutoff:3.500A) Processing helix chain 'E' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER E 331 " --> pdb=" O ARG E 327 " (cutoff:3.500A) Processing helix chain 'E' and resid 350 through 358 removed outlier: 3.574A pdb=" N ALA E 355 " --> pdb=" O ASN E 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU E 356 " --> pdb=" O GLY E 352 " (cutoff:3.500A) Processing helix chain 'E' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE E 363 " --> pdb=" O SER E 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE E 364 " --> pdb=" O ALA E 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 359 through 364' Processing helix chain 'E' and resid 403 through 417 removed outlier: 3.671A pdb=" N TYR E 412 " --> pdb=" O GLU E 408 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG E 413 " --> pdb=" O LEU E 409 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN E 414 " --> pdb=" O ALA E 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU E 417 " --> pdb=" O ARG E 413 " (cutoff:3.500A) Processing helix chain 'E' and resid 417 through 422 removed outlier: 3.920A pdb=" N GLN E 421 " --> pdb=" O LEU E 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE E 422 " --> pdb=" O ARG E 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 417 through 422' Processing helix chain 'E' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR E 428 " --> pdb=" O LYS E 424 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE E 429 " --> pdb=" O ALA E 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG E 430 " --> pdb=" O PRO E 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL E 431 " --> pdb=" O ASP E 427 " (cutoff:3.500A) Processing helix chain 'E' and resid 437 through 441 removed outlier: 3.549A pdb=" N VAL E 441 " --> pdb=" O PRO E 438 " (cutoff:3.500A) Processing helix chain 'E' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP E 480 " --> pdb=" O GLU E 476 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N ILE E 481 " --> pdb=" O LEU E 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 476 through 481' Processing helix chain 'E' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU E 495 " --> pdb=" O ASN E 491 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN E 499 " --> pdb=" O GLU E 495 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU E 500 " --> pdb=" O GLN E 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU E 503 " --> pdb=" O GLN E 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU E 506 " --> pdb=" O GLU E 502 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR E 507 " --> pdb=" O LEU E 503 " (cutoff:3.500A) Processing helix chain 'E' and resid 526 through 535 removed outlier: 3.884A pdb=" N ALA E 531 " --> pdb=" O THR E 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS E 532 " --> pdb=" O LYS E 528 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG E 533 " --> pdb=" O LEU E 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU E 535 " --> pdb=" O ALA E 531 " (cutoff:3.500A) Processing helix chain 'E' and resid 542 through 547 Processing helix chain 'E' and resid 561 through 565 Processing helix chain 'E' and resid 570 through 580 removed outlier: 3.942A pdb=" N GLN E 578 " --> pdb=" O ALA E 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN E 579 " --> pdb=" O ALA E 575 " (cutoff:3.500A) Processing helix chain 'F' and resid 13 through 18 Processing helix chain 'F' and resid 18 through 23 Processing helix chain 'F' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE F 32 " --> pdb=" O ARG F 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE F 33 " --> pdb=" O LYS F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS F 50 " --> pdb=" O GLU F 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU F 52 " --> pdb=" O LEU F 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA F 53 " --> pdb=" O GLN F 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG F 54 " --> pdb=" O LYS F 50 " (cutoff:3.500A) Processing helix chain 'F' and resid 65 through 78 removed outlier: 3.610A pdb=" N GLY F 70 " --> pdb=" O LEU F 66 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU F 71 " --> pdb=" O SER F 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY F 73 " --> pdb=" O ARG F 69 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N VAL F 74 " --> pdb=" O GLY F 70 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE F 75 " --> pdb=" O LEU F 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN F 77 " --> pdb=" O GLY F 73 " (cutoff:3.500A) Processing helix chain 'F' and resid 97 through 102 Processing helix chain 'F' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER F 109 " --> pdb=" O VAL F 105 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 115 removed outlier: 3.653A pdb=" N GLU F 114 " --> pdb=" O GLU F 110 " (cutoff:3.500A) Processing helix chain 'F' and resid 119 through 124 removed outlier: 3.642A pdb=" N VAL F 124 " --> pdb=" O LEU F 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 146 through 150 Processing helix chain 'F' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY F 179 " --> pdb=" O ALA F 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU F 181 " --> pdb=" O GLU F 177 " (cutoff:3.500A) Processing helix chain 'F' and resid 291 through 305 removed outlier: 3.617A pdb=" N ASN F 295 " --> pdb=" O GLN F 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS F 296 " --> pdb=" O ASP F 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG F 297 " --> pdb=" O ALA F 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU F 301 " --> pdb=" O ARG F 297 " (cutoff:3.500A) Processing helix chain 'F' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER F 331 " --> pdb=" O ARG F 327 " (cutoff:3.500A) Processing helix chain 'F' and resid 350 through 358 removed outlier: 3.574A pdb=" N ALA F 355 " --> pdb=" O ASN F 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU F 356 " --> pdb=" O GLY F 352 " (cutoff:3.500A) Processing helix chain 'F' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE F 363 " --> pdb=" O SER F 359 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE F 364 " --> pdb=" O ALA F 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 359 through 364' Processing helix chain 'F' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR F 412 " --> pdb=" O GLU F 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG F 413 " --> pdb=" O LEU F 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN F 414 " --> pdb=" O ALA F 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU F 417 " --> pdb=" O ARG F 413 " (cutoff:3.500A) Processing helix chain 'F' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN F 421 " --> pdb=" O LEU F 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE F 422 " --> pdb=" O ARG F 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 417 through 422' Processing helix chain 'F' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR F 428 " --> pdb=" O LYS F 424 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE F 429 " --> pdb=" O ALA F 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG F 430 " --> pdb=" O PRO F 426 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL F 431 " --> pdb=" O ASP F 427 " (cutoff:3.500A) Processing helix chain 'F' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL F 441 " --> pdb=" O PRO F 438 " (cutoff:3.500A) Processing helix chain 'F' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP F 480 " --> pdb=" O GLU F 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE F 481 " --> pdb=" O LEU F 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 476 through 481' Processing helix chain 'F' and resid 491 through 508 removed outlier: 3.513A pdb=" N GLU F 495 " --> pdb=" O ASN F 491 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN F 499 " --> pdb=" O GLU F 495 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU F 500 " --> pdb=" O GLN F 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU F 503 " --> pdb=" O GLN F 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU F 506 " --> pdb=" O GLU F 502 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR F 507 " --> pdb=" O LEU F 503 " (cutoff:3.500A) Processing helix chain 'F' and resid 526 through 535 removed outlier: 3.884A pdb=" N ALA F 531 " --> pdb=" O THR F 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS F 532 " --> pdb=" O LYS F 528 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG F 533 " --> pdb=" O LEU F 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU F 535 " --> pdb=" O ALA F 531 " (cutoff:3.500A) Processing helix chain 'F' and resid 542 through 547 Processing helix chain 'F' and resid 561 through 565 Processing helix chain 'F' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN F 578 " --> pdb=" O ALA F 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN F 579 " --> pdb=" O ALA F 575 " (cutoff:3.500A) Processing helix chain 'G' and resid 13 through 18 Processing helix chain 'G' and resid 18 through 23 Processing helix chain 'G' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE G 32 " --> pdb=" O ARG G 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE G 33 " --> pdb=" O LYS G 29 " (cutoff:3.500A) Processing helix chain 'G' and resid 46 through 54 removed outlier: 3.525A pdb=" N LYS G 50 " --> pdb=" O GLU G 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU G 52 " --> pdb=" O LEU G 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA G 53 " --> pdb=" O GLN G 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG G 54 " --> pdb=" O LYS G 50 " (cutoff:3.500A) Processing helix chain 'G' and resid 65 through 78 removed outlier: 3.609A pdb=" N GLY G 70 " --> pdb=" O LEU G 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU G 71 " --> pdb=" O SER G 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY G 73 " --> pdb=" O ARG G 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL G 74 " --> pdb=" O GLY G 70 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE G 75 " --> pdb=" O LEU G 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN G 77 " --> pdb=" O GLY G 73 " (cutoff:3.500A) Processing helix chain 'G' and resid 97 through 102 Processing helix chain 'G' and resid 104 through 109 removed outlier: 3.527A pdb=" N SER G 109 " --> pdb=" O VAL G 105 " (cutoff:3.500A) Processing helix chain 'G' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU G 114 " --> pdb=" O GLU G 110 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL G 124 " --> pdb=" O LEU G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 146 through 150 Processing helix chain 'G' and resid 175 through 183 removed outlier: 3.591A pdb=" N GLY G 179 " --> pdb=" O ALA G 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU G 181 " --> pdb=" O GLU G 177 " (cutoff:3.500A) Processing helix chain 'G' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN G 295 " --> pdb=" O GLN G 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS G 296 " --> pdb=" O ASP G 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG G 297 " --> pdb=" O ALA G 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU G 301 " --> pdb=" O ARG G 297 " (cutoff:3.500A) Processing helix chain 'G' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER G 331 " --> pdb=" O ARG G 327 " (cutoff:3.500A) Processing helix chain 'G' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA G 355 " --> pdb=" O ASN G 351 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU G 356 " --> pdb=" O GLY G 352 " (cutoff:3.500A) Processing helix chain 'G' and resid 359 through 364 removed outlier: 3.786A pdb=" N PHE G 363 " --> pdb=" O SER G 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE G 364 " --> pdb=" O ALA G 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 359 through 364' Processing helix chain 'G' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR G 412 " --> pdb=" O GLU G 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG G 413 " --> pdb=" O LEU G 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN G 414 " --> pdb=" O ALA G 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU G 417 " --> pdb=" O ARG G 413 " (cutoff:3.500A) Processing helix chain 'G' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN G 421 " --> pdb=" O LEU G 417 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N PHE G 422 " --> pdb=" O ARG G 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 417 through 422' Processing helix chain 'G' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR G 428 " --> pdb=" O LYS G 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE G 429 " --> pdb=" O ALA G 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG G 430 " --> pdb=" O PRO G 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL G 431 " --> pdb=" O ASP G 427 " (cutoff:3.500A) Processing helix chain 'G' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL G 441 " --> pdb=" O PRO G 438 " (cutoff:3.500A) Processing helix chain 'G' and resid 476 through 481 removed outlier: 3.630A pdb=" N ASP G 480 " --> pdb=" O GLU G 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE G 481 " --> pdb=" O LEU G 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 476 through 481' Processing helix chain 'G' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU G 495 " --> pdb=" O ASN G 491 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN G 499 " --> pdb=" O GLU G 495 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU G 500 " --> pdb=" O GLN G 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU G 503 " --> pdb=" O GLN G 499 " (cutoff:3.500A) removed outlier: 4.097A pdb=" N LEU G 506 " --> pdb=" O GLU G 502 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR G 507 " --> pdb=" O LEU G 503 " (cutoff:3.500A) Processing helix chain 'G' and resid 526 through 535 removed outlier: 3.883A pdb=" N ALA G 531 " --> pdb=" O THR G 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS G 532 " --> pdb=" O LYS G 528 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG G 533 " --> pdb=" O LEU G 529 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU G 535 " --> pdb=" O ALA G 531 " (cutoff:3.500A) Processing helix chain 'G' and resid 542 through 547 Processing helix chain 'G' and resid 561 through 565 Processing helix chain 'G' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN G 578 " --> pdb=" O ALA G 574 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN G 579 " --> pdb=" O ALA G 575 " (cutoff:3.500A) Processing helix chain 'H' and resid 13 through 18 Processing helix chain 'H' and resid 18 through 23 Processing helix chain 'H' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE H 32 " --> pdb=" O ARG H 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE H 33 " --> pdb=" O LYS H 29 " (cutoff:3.500A) Processing helix chain 'H' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS H 50 " --> pdb=" O GLU H 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU H 52 " --> pdb=" O LEU H 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA H 53 " --> pdb=" O GLN H 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG H 54 " --> pdb=" O LYS H 50 " (cutoff:3.500A) Processing helix chain 'H' and resid 65 through 78 removed outlier: 3.609A pdb=" N GLY H 70 " --> pdb=" O LEU H 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU H 71 " --> pdb=" O SER H 67 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY H 73 " --> pdb=" O ARG H 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL H 74 " --> pdb=" O GLY H 70 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE H 75 " --> pdb=" O LEU H 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN H 77 " --> pdb=" O GLY H 73 " (cutoff:3.500A) Processing helix chain 'H' and resid 97 through 102 Processing helix chain 'H' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER H 109 " --> pdb=" O VAL H 105 " (cutoff:3.500A) Processing helix chain 'H' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU H 114 " --> pdb=" O GLU H 110 " (cutoff:3.500A) Processing helix chain 'H' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL H 124 " --> pdb=" O LEU H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 146 through 150 Processing helix chain 'H' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY H 179 " --> pdb=" O ALA H 175 " (cutoff:3.500A) removed outlier: 5.144A pdb=" N GLU H 181 " --> pdb=" O GLU H 177 " (cutoff:3.500A) Processing helix chain 'H' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN H 295 " --> pdb=" O GLN H 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS H 296 " --> pdb=" O ASP H 292 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ARG H 297 " --> pdb=" O ALA H 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU H 301 " --> pdb=" O ARG H 297 " (cutoff:3.500A) Processing helix chain 'H' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER H 331 " --> pdb=" O ARG H 327 " (cutoff:3.500A) Processing helix chain 'H' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA H 355 " --> pdb=" O ASN H 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU H 356 " --> pdb=" O GLY H 352 " (cutoff:3.500A) Processing helix chain 'H' and resid 359 through 364 removed outlier: 3.786A pdb=" N PHE H 363 " --> pdb=" O SER H 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE H 364 " --> pdb=" O ALA H 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 359 through 364' Processing helix chain 'H' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR H 412 " --> pdb=" O GLU H 408 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG H 413 " --> pdb=" O LEU H 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN H 414 " --> pdb=" O ALA H 410 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU H 417 " --> pdb=" O ARG H 413 " (cutoff:3.500A) Processing helix chain 'H' and resid 417 through 422 removed outlier: 3.920A pdb=" N GLN H 421 " --> pdb=" O LEU H 417 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N PHE H 422 " --> pdb=" O ARG H 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 417 through 422' Processing helix chain 'H' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR H 428 " --> pdb=" O LYS H 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE H 429 " --> pdb=" O ALA H 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG H 430 " --> pdb=" O PRO H 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL H 431 " --> pdb=" O ASP H 427 " (cutoff:3.500A) Processing helix chain 'H' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL H 441 " --> pdb=" O PRO H 438 " (cutoff:3.500A) Processing helix chain 'H' and resid 476 through 481 removed outlier: 3.630A pdb=" N ASP H 480 " --> pdb=" O GLU H 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE H 481 " --> pdb=" O LEU H 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 476 through 481' Processing helix chain 'H' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU H 495 " --> pdb=" O ASN H 491 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN H 499 " --> pdb=" O GLU H 495 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU H 500 " --> pdb=" O GLN H 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU H 503 " --> pdb=" O GLN H 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU H 506 " --> pdb=" O GLU H 502 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N TYR H 507 " --> pdb=" O LEU H 503 " (cutoff:3.500A) Processing helix chain 'H' and resid 526 through 535 removed outlier: 3.883A pdb=" N ALA H 531 " --> pdb=" O THR H 527 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LYS H 532 " --> pdb=" O LYS H 528 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG H 533 " --> pdb=" O LEU H 529 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU H 535 " --> pdb=" O ALA H 531 " (cutoff:3.500A) Processing helix chain 'H' and resid 542 through 547 Processing helix chain 'H' and resid 561 through 565 Processing helix chain 'H' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN H 578 " --> pdb=" O ALA H 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN H 579 " --> pdb=" O ALA H 575 " (cutoff:3.500A) Processing helix chain 'I' and resid 13 through 18 Processing helix chain 'I' and resid 18 through 23 Processing helix chain 'I' and resid 27 through 36 removed outlier: 3.801A pdb=" N PHE I 32 " --> pdb=" O ARG I 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE I 33 " --> pdb=" O LYS I 29 " (cutoff:3.500A) Processing helix chain 'I' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS I 50 " --> pdb=" O GLU I 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU I 52 " --> pdb=" O LEU I 48 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA I 53 " --> pdb=" O GLN I 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG I 54 " --> pdb=" O LYS I 50 " (cutoff:3.500A) Processing helix chain 'I' and resid 65 through 78 removed outlier: 3.609A pdb=" N GLY I 70 " --> pdb=" O LEU I 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU I 71 " --> pdb=" O SER I 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY I 73 " --> pdb=" O ARG I 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL I 74 " --> pdb=" O GLY I 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE I 75 " --> pdb=" O LEU I 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN I 77 " --> pdb=" O GLY I 73 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 102 Processing helix chain 'I' and resid 104 through 109 removed outlier: 3.527A pdb=" N SER I 109 " --> pdb=" O VAL I 105 " (cutoff:3.500A) Processing helix chain 'I' and resid 110 through 115 removed outlier: 3.653A pdb=" N GLU I 114 " --> pdb=" O GLU I 110 " (cutoff:3.500A) Processing helix chain 'I' and resid 119 through 124 removed outlier: 3.642A pdb=" N VAL I 124 " --> pdb=" O LEU I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 146 through 150 Processing helix chain 'I' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY I 179 " --> pdb=" O ALA I 175 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N GLU I 181 " --> pdb=" O GLU I 177 " (cutoff:3.500A) Processing helix chain 'I' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN I 295 " --> pdb=" O GLN I 291 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LYS I 296 " --> pdb=" O ASP I 292 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N ARG I 297 " --> pdb=" O ALA I 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU I 301 " --> pdb=" O ARG I 297 " (cutoff:3.500A) Processing helix chain 'I' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER I 331 " --> pdb=" O ARG I 327 " (cutoff:3.500A) Processing helix chain 'I' and resid 350 through 358 removed outlier: 3.574A pdb=" N ALA I 355 " --> pdb=" O ASN I 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU I 356 " --> pdb=" O GLY I 352 " (cutoff:3.500A) Processing helix chain 'I' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE I 363 " --> pdb=" O SER I 359 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N ILE I 364 " --> pdb=" O ALA I 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 359 through 364' Processing helix chain 'I' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR I 412 " --> pdb=" O GLU I 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG I 413 " --> pdb=" O LEU I 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN I 414 " --> pdb=" O ALA I 410 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU I 417 " --> pdb=" O ARG I 413 " (cutoff:3.500A) Processing helix chain 'I' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN I 421 " --> pdb=" O LEU I 417 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N PHE I 422 " --> pdb=" O ARG I 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 417 through 422' Processing helix chain 'I' and resid 424 through 433 removed outlier: 3.872A pdb=" N TYR I 428 " --> pdb=" O LYS I 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE I 429 " --> pdb=" O ALA I 425 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ARG I 430 " --> pdb=" O PRO I 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL I 431 " --> pdb=" O ASP I 427 " (cutoff:3.500A) Processing helix chain 'I' and resid 437 through 441 removed outlier: 3.551A pdb=" N VAL I 441 " --> pdb=" O PRO I 438 " (cutoff:3.500A) Processing helix chain 'I' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP I 480 " --> pdb=" O GLU I 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE I 481 " --> pdb=" O LEU I 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 476 through 481' Processing helix chain 'I' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU I 495 " --> pdb=" O ASN I 491 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN I 499 " --> pdb=" O GLU I 495 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU I 500 " --> pdb=" O GLN I 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU I 503 " --> pdb=" O GLN I 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU I 506 " --> pdb=" O GLU I 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR I 507 " --> pdb=" O LEU I 503 " (cutoff:3.500A) Processing helix chain 'I' and resid 526 through 535 removed outlier: 3.883A pdb=" N ALA I 531 " --> pdb=" O THR I 527 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N LYS I 532 " --> pdb=" O LYS I 528 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG I 533 " --> pdb=" O LEU I 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU I 535 " --> pdb=" O ALA I 531 " (cutoff:3.500A) Processing helix chain 'I' and resid 542 through 547 Processing helix chain 'I' and resid 561 through 565 Processing helix chain 'I' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN I 578 " --> pdb=" O ALA I 574 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN I 579 " --> pdb=" O ALA I 575 " (cutoff:3.500A) Processing helix chain 'J' and resid 13 through 18 Processing helix chain 'J' and resid 18 through 23 Processing helix chain 'J' and resid 27 through 36 removed outlier: 3.801A pdb=" N PHE J 32 " --> pdb=" O ARG J 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE J 33 " --> pdb=" O LYS J 29 " (cutoff:3.500A) Processing helix chain 'J' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS J 50 " --> pdb=" O GLU J 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU J 52 " --> pdb=" O LEU J 48 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ALA J 53 " --> pdb=" O GLN J 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG J 54 " --> pdb=" O LYS J 50 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 78 removed outlier: 3.610A pdb=" N GLY J 70 " --> pdb=" O LEU J 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU J 71 " --> pdb=" O SER J 67 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLY J 73 " --> pdb=" O ARG J 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL J 74 " --> pdb=" O GLY J 70 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N PHE J 75 " --> pdb=" O LEU J 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN J 77 " --> pdb=" O GLY J 73 " (cutoff:3.500A) Processing helix chain 'J' and resid 97 through 102 Processing helix chain 'J' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER J 109 " --> pdb=" O VAL J 105 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 115 removed outlier: 3.651A pdb=" N GLU J 114 " --> pdb=" O GLU J 110 " (cutoff:3.500A) Processing helix chain 'J' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL J 124 " --> pdb=" O LEU J 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 146 through 150 Processing helix chain 'J' and resid 175 through 183 removed outlier: 3.591A pdb=" N GLY J 179 " --> pdb=" O ALA J 175 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N GLU J 181 " --> pdb=" O GLU J 177 " (cutoff:3.500A) Processing helix chain 'J' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN J 295 " --> pdb=" O GLN J 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS J 296 " --> pdb=" O ASP J 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG J 297 " --> pdb=" O ALA J 293 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N LEU J 301 " --> pdb=" O ARG J 297 " (cutoff:3.500A) Processing helix chain 'J' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER J 331 " --> pdb=" O ARG J 327 " (cutoff:3.500A) Processing helix chain 'J' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA J 355 " --> pdb=" O ASN J 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU J 356 " --> pdb=" O GLY J 352 " (cutoff:3.500A) Processing helix chain 'J' and resid 359 through 364 removed outlier: 3.786A pdb=" N PHE J 363 " --> pdb=" O SER J 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE J 364 " --> pdb=" O ALA J 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 359 through 364' Processing helix chain 'J' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR J 412 " --> pdb=" O GLU J 408 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ARG J 413 " --> pdb=" O LEU J 409 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N GLN J 414 " --> pdb=" O ALA J 410 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU J 417 " --> pdb=" O ARG J 413 " (cutoff:3.500A) Processing helix chain 'J' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN J 421 " --> pdb=" O LEU J 417 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N PHE J 422 " --> pdb=" O ARG J 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 417 through 422' Processing helix chain 'J' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR J 428 " --> pdb=" O LYS J 424 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N ILE J 429 " --> pdb=" O ALA J 425 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ARG J 430 " --> pdb=" O PRO J 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL J 431 " --> pdb=" O ASP J 427 " (cutoff:3.500A) Processing helix chain 'J' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL J 441 " --> pdb=" O PRO J 438 " (cutoff:3.500A) Processing helix chain 'J' and resid 476 through 481 removed outlier: 3.630A pdb=" N ASP J 480 " --> pdb=" O GLU J 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE J 481 " --> pdb=" O LEU J 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 476 through 481' Processing helix chain 'J' and resid 491 through 508 removed outlier: 3.513A pdb=" N GLU J 495 " --> pdb=" O ASN J 491 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN J 499 " --> pdb=" O GLU J 495 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N LEU J 500 " --> pdb=" O GLN J 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU J 503 " --> pdb=" O GLN J 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU J 506 " --> pdb=" O GLU J 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR J 507 " --> pdb=" O LEU J 503 " (cutoff:3.500A) Processing helix chain 'J' and resid 526 through 535 removed outlier: 3.884A pdb=" N ALA J 531 " --> pdb=" O THR J 527 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LYS J 532 " --> pdb=" O LYS J 528 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ARG J 533 " --> pdb=" O LEU J 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU J 535 " --> pdb=" O ALA J 531 " (cutoff:3.500A) Processing helix chain 'J' and resid 542 through 547 Processing helix chain 'J' and resid 561 through 565 Processing helix chain 'J' and resid 570 through 580 removed outlier: 3.942A pdb=" N GLN J 578 " --> pdb=" O ALA J 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN J 579 " --> pdb=" O ALA J 575 " (cutoff:3.500A) Processing helix chain 'K' and resid 13 through 18 Processing helix chain 'K' and resid 18 through 23 Processing helix chain 'K' and resid 27 through 36 removed outlier: 3.800A pdb=" N PHE K 32 " --> pdb=" O ARG K 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE K 33 " --> pdb=" O LYS K 29 " (cutoff:3.500A) Processing helix chain 'K' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS K 50 " --> pdb=" O GLU K 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU K 52 " --> pdb=" O LEU K 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA K 53 " --> pdb=" O GLN K 49 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N ARG K 54 " --> pdb=" O LYS K 50 " (cutoff:3.500A) Processing helix chain 'K' and resid 65 through 78 removed outlier: 3.610A pdb=" N GLY K 70 " --> pdb=" O LEU K 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU K 71 " --> pdb=" O SER K 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY K 73 " --> pdb=" O ARG K 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL K 74 " --> pdb=" O GLY K 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE K 75 " --> pdb=" O LEU K 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN K 77 " --> pdb=" O GLY K 73 " (cutoff:3.500A) Processing helix chain 'K' and resid 97 through 102 Processing helix chain 'K' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER K 109 " --> pdb=" O VAL K 105 " (cutoff:3.500A) Processing helix chain 'K' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU K 114 " --> pdb=" O GLU K 110 " (cutoff:3.500A) Processing helix chain 'K' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL K 124 " --> pdb=" O LEU K 120 " (cutoff:3.500A) Processing helix chain 'K' and resid 146 through 150 Processing helix chain 'K' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY K 179 " --> pdb=" O ALA K 175 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N GLU K 181 " --> pdb=" O GLU K 177 " (cutoff:3.500A) Processing helix chain 'K' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN K 295 " --> pdb=" O GLN K 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS K 296 " --> pdb=" O ASP K 292 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ARG K 297 " --> pdb=" O ALA K 293 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU K 301 " --> pdb=" O ARG K 297 " (cutoff:3.500A) Processing helix chain 'K' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER K 331 " --> pdb=" O ARG K 327 " (cutoff:3.500A) Processing helix chain 'K' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA K 355 " --> pdb=" O ASN K 351 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU K 356 " --> pdb=" O GLY K 352 " (cutoff:3.500A) Processing helix chain 'K' and resid 359 through 364 removed outlier: 3.788A pdb=" N PHE K 363 " --> pdb=" O SER K 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE K 364 " --> pdb=" O ALA K 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 359 through 364' Processing helix chain 'K' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR K 412 " --> pdb=" O GLU K 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG K 413 " --> pdb=" O LEU K 409 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN K 414 " --> pdb=" O ALA K 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU K 417 " --> pdb=" O ARG K 413 " (cutoff:3.500A) Processing helix chain 'K' and resid 417 through 422 removed outlier: 3.920A pdb=" N GLN K 421 " --> pdb=" O LEU K 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE K 422 " --> pdb=" O ARG K 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 417 through 422' Processing helix chain 'K' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR K 428 " --> pdb=" O LYS K 424 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ILE K 429 " --> pdb=" O ALA K 425 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ARG K 430 " --> pdb=" O PRO K 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL K 431 " --> pdb=" O ASP K 427 " (cutoff:3.500A) Processing helix chain 'K' and resid 437 through 441 removed outlier: 3.549A pdb=" N VAL K 441 " --> pdb=" O PRO K 438 " (cutoff:3.500A) Processing helix chain 'K' and resid 476 through 481 removed outlier: 3.630A pdb=" N ASP K 480 " --> pdb=" O GLU K 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE K 481 " --> pdb=" O LEU K 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 476 through 481' Processing helix chain 'K' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU K 495 " --> pdb=" O ASN K 491 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N GLN K 499 " --> pdb=" O GLU K 495 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU K 500 " --> pdb=" O GLN K 496 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N LEU K 503 " --> pdb=" O GLN K 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU K 506 " --> pdb=" O GLU K 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR K 507 " --> pdb=" O LEU K 503 " (cutoff:3.500A) Processing helix chain 'K' and resid 526 through 535 removed outlier: 3.884A pdb=" N ALA K 531 " --> pdb=" O THR K 527 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LYS K 532 " --> pdb=" O LYS K 528 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG K 533 " --> pdb=" O LEU K 529 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N GLU K 535 " --> pdb=" O ALA K 531 " (cutoff:3.500A) Processing helix chain 'K' and resid 542 through 547 Processing helix chain 'K' and resid 561 through 565 Processing helix chain 'K' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN K 578 " --> pdb=" O ALA K 574 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ASN K 579 " --> pdb=" O ALA K 575 " (cutoff:3.500A) Processing helix chain 'L' and resid 13 through 18 Processing helix chain 'L' and resid 18 through 23 Processing helix chain 'L' and resid 27 through 36 removed outlier: 3.801A pdb=" N PHE L 32 " --> pdb=" O ARG L 28 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ILE L 33 " --> pdb=" O LYS L 29 " (cutoff:3.500A) Processing helix chain 'L' and resid 46 through 54 removed outlier: 3.524A pdb=" N LYS L 50 " --> pdb=" O GLU L 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU L 52 " --> pdb=" O LEU L 48 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA L 53 " --> pdb=" O GLN L 49 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N ARG L 54 " --> pdb=" O LYS L 50 " (cutoff:3.500A) Processing helix chain 'L' and resid 65 through 78 removed outlier: 3.610A pdb=" N GLY L 70 " --> pdb=" O LEU L 66 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N LEU L 71 " --> pdb=" O SER L 67 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLY L 73 " --> pdb=" O ARG L 69 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL L 74 " --> pdb=" O GLY L 70 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N PHE L 75 " --> pdb=" O LEU L 71 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLN L 77 " --> pdb=" O GLY L 73 " (cutoff:3.500A) Processing helix chain 'L' and resid 97 through 102 Processing helix chain 'L' and resid 104 through 109 removed outlier: 3.526A pdb=" N SER L 109 " --> pdb=" O VAL L 105 " (cutoff:3.500A) Processing helix chain 'L' and resid 110 through 115 removed outlier: 3.652A pdb=" N GLU L 114 " --> pdb=" O GLU L 110 " (cutoff:3.500A) Processing helix chain 'L' and resid 119 through 124 removed outlier: 3.641A pdb=" N VAL L 124 " --> pdb=" O LEU L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 146 through 150 Processing helix chain 'L' and resid 175 through 183 removed outlier: 3.590A pdb=" N GLY L 179 " --> pdb=" O ALA L 175 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N GLU L 181 " --> pdb=" O GLU L 177 " (cutoff:3.500A) Processing helix chain 'L' and resid 291 through 305 removed outlier: 3.618A pdb=" N ASN L 295 " --> pdb=" O GLN L 291 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LYS L 296 " --> pdb=" O ASP L 292 " (cutoff:3.500A) removed outlier: 4.018A pdb=" N ARG L 297 " --> pdb=" O ALA L 293 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N LEU L 301 " --> pdb=" O ARG L 297 " (cutoff:3.500A) Processing helix chain 'L' and resid 326 through 331 removed outlier: 3.748A pdb=" N SER L 331 " --> pdb=" O ARG L 327 " (cutoff:3.500A) Processing helix chain 'L' and resid 350 through 358 removed outlier: 3.575A pdb=" N ALA L 355 " --> pdb=" O ASN L 351 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N LEU L 356 " --> pdb=" O GLY L 352 " (cutoff:3.500A) Processing helix chain 'L' and resid 359 through 364 removed outlier: 3.787A pdb=" N PHE L 363 " --> pdb=" O SER L 359 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N ILE L 364 " --> pdb=" O ALA L 360 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 359 through 364' Processing helix chain 'L' and resid 403 through 417 removed outlier: 3.672A pdb=" N TYR L 412 " --> pdb=" O GLU L 408 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ARG L 413 " --> pdb=" O LEU L 409 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN L 414 " --> pdb=" O ALA L 410 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU L 417 " --> pdb=" O ARG L 413 " (cutoff:3.500A) Processing helix chain 'L' and resid 417 through 422 removed outlier: 3.921A pdb=" N GLN L 421 " --> pdb=" O LEU L 417 " (cutoff:3.500A) removed outlier: 3.953A pdb=" N PHE L 422 " --> pdb=" O ARG L 418 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 417 through 422' Processing helix chain 'L' and resid 424 through 433 removed outlier: 3.873A pdb=" N TYR L 428 " --> pdb=" O LYS L 424 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ILE L 429 " --> pdb=" O ALA L 425 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ARG L 430 " --> pdb=" O PRO L 426 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N VAL L 431 " --> pdb=" O ASP L 427 " (cutoff:3.500A) Processing helix chain 'L' and resid 437 through 441 removed outlier: 3.550A pdb=" N VAL L 441 " --> pdb=" O PRO L 438 " (cutoff:3.500A) Processing helix chain 'L' and resid 476 through 481 removed outlier: 3.631A pdb=" N ASP L 480 " --> pdb=" O GLU L 476 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N ILE L 481 " --> pdb=" O LEU L 477 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 476 through 481' Processing helix chain 'L' and resid 491 through 508 removed outlier: 3.514A pdb=" N GLU L 495 " --> pdb=" O ASN L 491 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN L 499 " --> pdb=" O GLU L 495 " (cutoff:3.500A) removed outlier: 3.861A pdb=" N LEU L 500 " --> pdb=" O GLN L 496 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N LEU L 503 " --> pdb=" O GLN L 499 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N LEU L 506 " --> pdb=" O GLU L 502 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N TYR L 507 " --> pdb=" O LEU L 503 " (cutoff:3.500A) Processing helix chain 'L' and resid 526 through 535 removed outlier: 3.883A pdb=" N ALA L 531 " --> pdb=" O THR L 527 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N LYS L 532 " --> pdb=" O LYS L 528 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ARG L 533 " --> pdb=" O LEU L 529 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU L 535 " --> pdb=" O ALA L 531 " (cutoff:3.500A) Processing helix chain 'L' and resid 542 through 547 Processing helix chain 'L' and resid 561 through 565 Processing helix chain 'L' and resid 570 through 580 removed outlier: 3.941A pdb=" N GLN L 578 " --> pdb=" O ALA L 574 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N ASN L 579 " --> pdb=" O ALA L 575 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE M 7 " --> pdb=" O THR M 3 " (cutoff:3.500A) Processing helix chain 'M' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA M 31 " --> pdb=" O LYS M 27 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU M 33 " --> pdb=" O ALA M 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR M 34 " --> pdb=" O ASP M 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL M 35 " --> pdb=" O ALA M 31 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR M 40 " --> pdb=" O LEU M 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE M 44 " --> pdb=" O TYR M 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA M 45 " --> pdb=" O ASP M 41 " (cutoff:3.500A) Processing helix chain 'M' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU M 144 " --> pdb=" O LEU M 140 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA M 146 " --> pdb=" O ALA M 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA M 159 " --> pdb=" O PRO M 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG M 160 " --> pdb=" O ARG M 156 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLY M 161 " --> pdb=" O THR M 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY M 166 " --> pdb=" O PHE M 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE M 168 " --> pdb=" O PHE M 164 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 15 removed outlier: 3.906A pdb=" N ILE N 7 " --> pdb=" O THR N 3 " (cutoff:3.500A) Processing helix chain 'N' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA N 31 " --> pdb=" O LYS N 27 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU N 33 " --> pdb=" O ALA N 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR N 34 " --> pdb=" O ASP N 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL N 35 " --> pdb=" O ALA N 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR N 40 " --> pdb=" O LEU N 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE N 44 " --> pdb=" O TYR N 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA N 45 " --> pdb=" O ASP N 41 " (cutoff:3.500A) Processing helix chain 'N' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU N 144 " --> pdb=" O LEU N 140 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA N 146 " --> pdb=" O ALA N 142 " (cutoff:3.500A) Processing helix chain 'N' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA N 159 " --> pdb=" O PRO N 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG N 160 " --> pdb=" O ARG N 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY N 161 " --> pdb=" O THR N 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY N 166 " --> pdb=" O PHE N 162 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE N 168 " --> pdb=" O PHE N 164 " (cutoff:3.500A) Processing helix chain 'O' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE O 7 " --> pdb=" O THR O 3 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 45 removed outlier: 3.581A pdb=" N ALA O 31 " --> pdb=" O LYS O 27 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU O 33 " --> pdb=" O ALA O 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR O 34 " --> pdb=" O ASP O 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL O 35 " --> pdb=" O ALA O 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR O 40 " --> pdb=" O LEU O 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE O 44 " --> pdb=" O TYR O 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA O 45 " --> pdb=" O ASP O 41 " (cutoff:3.500A) Processing helix chain 'O' and resid 136 through 146 removed outlier: 4.618A pdb=" N GLU O 144 " --> pdb=" O LEU O 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA O 146 " --> pdb=" O ALA O 142 " (cutoff:3.500A) Processing helix chain 'O' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA O 159 " --> pdb=" O PRO O 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG O 160 " --> pdb=" O ARG O 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY O 161 " --> pdb=" O THR O 157 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY O 166 " --> pdb=" O PHE O 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE O 168 " --> pdb=" O PHE O 164 " (cutoff:3.500A) Processing helix chain 'P' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE P 7 " --> pdb=" O THR P 3 " (cutoff:3.500A) Processing helix chain 'P' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA P 31 " --> pdb=" O LYS P 27 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU P 33 " --> pdb=" O ALA P 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR P 34 " --> pdb=" O ASP P 30 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL P 35 " --> pdb=" O ALA P 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR P 40 " --> pdb=" O LEU P 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE P 44 " --> pdb=" O TYR P 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA P 45 " --> pdb=" O ASP P 41 " (cutoff:3.500A) Processing helix chain 'P' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU P 144 " --> pdb=" O LEU P 140 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA P 146 " --> pdb=" O ALA P 142 " (cutoff:3.500A) Processing helix chain 'P' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA P 159 " --> pdb=" O PRO P 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG P 160 " --> pdb=" O ARG P 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY P 161 " --> pdb=" O THR P 157 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY P 166 " --> pdb=" O PHE P 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE P 168 " --> pdb=" O PHE P 164 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE Q 7 " --> pdb=" O THR Q 3 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA Q 31 " --> pdb=" O LYS Q 27 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU Q 33 " --> pdb=" O ALA Q 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR Q 34 " --> pdb=" O ASP Q 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL Q 35 " --> pdb=" O ALA Q 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR Q 40 " --> pdb=" O LEU Q 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE Q 44 " --> pdb=" O TYR Q 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA Q 45 " --> pdb=" O ASP Q 41 " (cutoff:3.500A) Processing helix chain 'Q' and resid 136 through 146 removed outlier: 4.618A pdb=" N GLU Q 144 " --> pdb=" O LEU Q 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA Q 146 " --> pdb=" O ALA Q 142 " (cutoff:3.500A) Processing helix chain 'Q' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA Q 159 " --> pdb=" O PRO Q 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG Q 160 " --> pdb=" O ARG Q 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY Q 161 " --> pdb=" O THR Q 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY Q 166 " --> pdb=" O PHE Q 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE Q 168 " --> pdb=" O PHE Q 164 " (cutoff:3.500A) Processing helix chain 'R' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE R 7 " --> pdb=" O THR R 3 " (cutoff:3.500A) Processing helix chain 'R' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA R 31 " --> pdb=" O LYS R 27 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU R 33 " --> pdb=" O ALA R 29 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N THR R 34 " --> pdb=" O ASP R 30 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL R 35 " --> pdb=" O ALA R 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR R 40 " --> pdb=" O LEU R 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE R 44 " --> pdb=" O TYR R 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA R 45 " --> pdb=" O ASP R 41 " (cutoff:3.500A) Processing helix chain 'R' and resid 136 through 146 removed outlier: 4.618A pdb=" N GLU R 144 " --> pdb=" O LEU R 140 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA R 146 " --> pdb=" O ALA R 142 " (cutoff:3.500A) Processing helix chain 'R' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA R 159 " --> pdb=" O PRO R 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG R 160 " --> pdb=" O ARG R 156 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N GLY R 161 " --> pdb=" O THR R 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY R 166 " --> pdb=" O PHE R 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE R 168 " --> pdb=" O PHE R 164 " (cutoff:3.500A) Processing helix chain 'S' and resid 3 through 15 removed outlier: 3.906A pdb=" N ILE S 7 " --> pdb=" O THR S 3 " (cutoff:3.500A) Processing helix chain 'S' and resid 27 through 45 removed outlier: 3.581A pdb=" N ALA S 31 " --> pdb=" O LYS S 27 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU S 33 " --> pdb=" O ALA S 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR S 34 " --> pdb=" O ASP S 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL S 35 " --> pdb=" O ALA S 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR S 40 " --> pdb=" O LEU S 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE S 44 " --> pdb=" O TYR S 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA S 45 " --> pdb=" O ASP S 41 " (cutoff:3.500A) Processing helix chain 'S' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU S 144 " --> pdb=" O LEU S 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA S 146 " --> pdb=" O ALA S 142 " (cutoff:3.500A) Processing helix chain 'S' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA S 159 " --> pdb=" O PRO S 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG S 160 " --> pdb=" O ARG S 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY S 161 " --> pdb=" O THR S 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY S 166 " --> pdb=" O PHE S 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE S 168 " --> pdb=" O PHE S 164 " (cutoff:3.500A) Processing helix chain 'T' and resid 3 through 15 removed outlier: 3.906A pdb=" N ILE T 7 " --> pdb=" O THR T 3 " (cutoff:3.500A) Processing helix chain 'T' and resid 27 through 45 removed outlier: 3.581A pdb=" N ALA T 31 " --> pdb=" O LYS T 27 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU T 33 " --> pdb=" O ALA T 29 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N THR T 34 " --> pdb=" O ASP T 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL T 35 " --> pdb=" O ALA T 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR T 40 " --> pdb=" O LEU T 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE T 44 " --> pdb=" O TYR T 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA T 45 " --> pdb=" O ASP T 41 " (cutoff:3.500A) Processing helix chain 'T' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU T 144 " --> pdb=" O LEU T 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA T 146 " --> pdb=" O ALA T 142 " (cutoff:3.500A) Processing helix chain 'T' and resid 154 through 168 removed outlier: 3.684A pdb=" N ALA T 159 " --> pdb=" O PRO T 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG T 160 " --> pdb=" O ARG T 156 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLY T 161 " --> pdb=" O THR T 157 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY T 166 " --> pdb=" O PHE T 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE T 168 " --> pdb=" O PHE T 164 " (cutoff:3.500A) Processing helix chain 'U' and resid 3 through 15 removed outlier: 3.906A pdb=" N ILE U 7 " --> pdb=" O THR U 3 " (cutoff:3.500A) Processing helix chain 'U' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA U 31 " --> pdb=" O LYS U 27 " (cutoff:3.500A) removed outlier: 4.711A pdb=" N LEU U 33 " --> pdb=" O ALA U 29 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR U 34 " --> pdb=" O ASP U 30 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL U 35 " --> pdb=" O ALA U 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR U 40 " --> pdb=" O LEU U 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE U 44 " --> pdb=" O TYR U 40 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ALA U 45 " --> pdb=" O ASP U 41 " (cutoff:3.500A) Processing helix chain 'U' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU U 144 " --> pdb=" O LEU U 140 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ALA U 146 " --> pdb=" O ALA U 142 " (cutoff:3.500A) Processing helix chain 'U' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA U 159 " --> pdb=" O PRO U 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG U 160 " --> pdb=" O ARG U 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY U 161 " --> pdb=" O THR U 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY U 166 " --> pdb=" O PHE U 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE U 168 " --> pdb=" O PHE U 164 " (cutoff:3.500A) Processing helix chain 'V' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE V 7 " --> pdb=" O THR V 3 " (cutoff:3.500A) Processing helix chain 'V' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA V 31 " --> pdb=" O LYS V 27 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU V 33 " --> pdb=" O ALA V 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR V 34 " --> pdb=" O ASP V 30 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N VAL V 35 " --> pdb=" O ALA V 31 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N TYR V 40 " --> pdb=" O LEU V 36 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N PHE V 44 " --> pdb=" O TYR V 40 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA V 45 " --> pdb=" O ASP V 41 " (cutoff:3.500A) Processing helix chain 'V' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU V 144 " --> pdb=" O LEU V 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA V 146 " --> pdb=" O ALA V 142 " (cutoff:3.500A) Processing helix chain 'V' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA V 159 " --> pdb=" O PRO V 155 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ARG V 160 " --> pdb=" O ARG V 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY V 161 " --> pdb=" O THR V 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY V 166 " --> pdb=" O PHE V 162 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ILE V 168 " --> pdb=" O PHE V 164 " (cutoff:3.500A) Processing helix chain 'W' and resid 3 through 15 removed outlier: 3.907A pdb=" N ILE W 7 " --> pdb=" O THR W 3 " (cutoff:3.500A) Processing helix chain 'W' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA W 31 " --> pdb=" O LYS W 27 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU W 33 " --> pdb=" O ALA W 29 " (cutoff:3.500A) removed outlier: 4.243A pdb=" N THR W 34 " --> pdb=" O ASP W 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL W 35 " --> pdb=" O ALA W 31 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR W 40 " --> pdb=" O LEU W 36 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N PHE W 44 " --> pdb=" O TYR W 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA W 45 " --> pdb=" O ASP W 41 " (cutoff:3.500A) Processing helix chain 'W' and resid 136 through 146 removed outlier: 4.619A pdb=" N GLU W 144 " --> pdb=" O LEU W 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA W 146 " --> pdb=" O ALA W 142 " (cutoff:3.500A) Processing helix chain 'W' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA W 159 " --> pdb=" O PRO W 155 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ARG W 160 " --> pdb=" O ARG W 156 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N GLY W 161 " --> pdb=" O THR W 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY W 166 " --> pdb=" O PHE W 162 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ILE W 168 " --> pdb=" O PHE W 164 " (cutoff:3.500A) Processing helix chain 'X' and resid 3 through 15 removed outlier: 3.906A pdb=" N ILE X 7 " --> pdb=" O THR X 3 " (cutoff:3.500A) Processing helix chain 'X' and resid 27 through 45 removed outlier: 3.580A pdb=" N ALA X 31 " --> pdb=" O LYS X 27 " (cutoff:3.500A) removed outlier: 4.710A pdb=" N LEU X 33 " --> pdb=" O ALA X 29 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N THR X 34 " --> pdb=" O ASP X 30 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N VAL X 35 " --> pdb=" O ALA X 31 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR X 40 " --> pdb=" O LEU X 36 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N PHE X 44 " --> pdb=" O TYR X 40 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ALA X 45 " --> pdb=" O ASP X 41 " (cutoff:3.500A) Processing helix chain 'X' and resid 136 through 146 removed outlier: 4.620A pdb=" N GLU X 144 " --> pdb=" O LEU X 140 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ALA X 146 " --> pdb=" O ALA X 142 " (cutoff:3.500A) Processing helix chain 'X' and resid 154 through 168 removed outlier: 3.685A pdb=" N ALA X 159 " --> pdb=" O PRO X 155 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ARG X 160 " --> pdb=" O ARG X 156 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY X 161 " --> pdb=" O THR X 157 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY X 166 " --> pdb=" O PHE X 162 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE X 168 " --> pdb=" O PHE X 164 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 81 through 84 removed outlier: 3.599A pdb=" N ASP A 81 " --> pdb=" O VAL L 486 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL L 486 " --> pdb=" O ASP A 81 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 140 through 144 Processing sheet with id=AA3, first strand: chain 'A' and resid 151 through 152 removed outlier: 3.759A pdb=" N PHE A 151 " --> pdb=" O GLY A 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS A 167 " --> pdb=" O TYR A 231 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU A 250 " --> pdb=" O LEU A 242 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 173 through 174 Processing sheet with id=AA5, first strand: chain 'A' and resid 341 through 344 removed outlier: 3.636A pdb=" N GLN A 309 " --> pdb=" O ALA A 344 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ILE L 337 " --> pdb=" O ALA A 310 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ALA A 312 " --> pdb=" O ILE L 337 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 336 through 337 removed outlier: 7.574A pdb=" N ILE A 337 " --> pdb=" O ALA B 312 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN B 309 " --> pdb=" O ALA B 344 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 483 through 486 removed outlier: 3.551A pdb=" N VAL A 486 " --> pdb=" O ASP B 81 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N ASP B 81 " --> pdb=" O VAL A 486 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 140 through 144 Processing sheet with id=AA9, first strand: chain 'B' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE B 151 " --> pdb=" O GLY B 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS B 167 " --> pdb=" O TYR B 231 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU B 250 " --> pdb=" O LEU B 242 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 173 through 174 Processing sheet with id=AB2, first strand: chain 'B' and resid 336 through 337 removed outlier: 7.576A pdb=" N ILE B 337 " --> pdb=" O ALA C 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN C 309 " --> pdb=" O ALA C 344 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 483 through 486 removed outlier: 3.558A pdb=" N VAL B 486 " --> pdb=" O ASP C 81 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N ASP C 81 " --> pdb=" O VAL B 486 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 140 through 144 Processing sheet with id=AB5, first strand: chain 'C' and resid 151 through 152 removed outlier: 3.759A pdb=" N PHE C 151 " --> pdb=" O GLY C 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS C 167 " --> pdb=" O TYR C 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU C 250 " --> pdb=" O LEU C 242 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 173 through 174 Processing sheet with id=AB7, first strand: chain 'C' and resid 336 through 337 removed outlier: 7.558A pdb=" N ILE C 337 " --> pdb=" O ALA D 312 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N GLN D 309 " --> pdb=" O ALA D 344 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 483 through 486 removed outlier: 3.554A pdb=" N VAL C 486 " --> pdb=" O ASP D 81 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ASP D 81 " --> pdb=" O VAL C 486 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'D' and resid 140 through 144 Processing sheet with id=AC1, first strand: chain 'D' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE D 151 " --> pdb=" O GLY D 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS D 167 " --> pdb=" O TYR D 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU D 250 " --> pdb=" O LEU D 242 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 173 through 174 Processing sheet with id=AC3, first strand: chain 'D' and resid 336 through 337 removed outlier: 7.572A pdb=" N ILE D 337 " --> pdb=" O ALA E 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN E 309 " --> pdb=" O ALA E 344 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 483 through 486 removed outlier: 3.558A pdb=" N VAL D 486 " --> pdb=" O ASP E 81 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP E 81 " --> pdb=" O VAL D 486 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 140 through 144 Processing sheet with id=AC6, first strand: chain 'E' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE E 151 " --> pdb=" O GLY E 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS E 167 " --> pdb=" O TYR E 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU E 250 " --> pdb=" O LEU E 242 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'E' and resid 173 through 174 Processing sheet with id=AC8, first strand: chain 'E' and resid 336 through 337 removed outlier: 7.575A pdb=" N ILE E 337 " --> pdb=" O ALA F 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN F 309 " --> pdb=" O ALA F 344 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'E' and resid 483 through 486 removed outlier: 3.549A pdb=" N VAL E 486 " --> pdb=" O ASP F 81 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP F 81 " --> pdb=" O VAL E 486 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'F' and resid 140 through 144 Processing sheet with id=AD2, first strand: chain 'F' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE F 151 " --> pdb=" O GLY F 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS F 167 " --> pdb=" O TYR F 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU F 250 " --> pdb=" O LEU F 242 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'F' and resid 173 through 174 Processing sheet with id=AD4, first strand: chain 'F' and resid 336 through 337 removed outlier: 7.577A pdb=" N ILE F 337 " --> pdb=" O ALA G 312 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN G 309 " --> pdb=" O ALA G 344 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'F' and resid 483 through 486 removed outlier: 3.550A pdb=" N VAL F 486 " --> pdb=" O ASP G 81 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP G 81 " --> pdb=" O VAL F 486 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'G' and resid 140 through 144 Processing sheet with id=AD7, first strand: chain 'G' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE G 151 " --> pdb=" O GLY G 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS G 167 " --> pdb=" O TYR G 231 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU G 250 " --> pdb=" O LEU G 242 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 173 through 174 Processing sheet with id=AD9, first strand: chain 'G' and resid 336 through 337 removed outlier: 7.569A pdb=" N ILE G 337 " --> pdb=" O ALA H 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN H 309 " --> pdb=" O ALA H 344 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'G' and resid 483 through 486 removed outlier: 3.559A pdb=" N VAL G 486 " --> pdb=" O ASP H 81 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N ASP H 81 " --> pdb=" O VAL G 486 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 140 through 144 Processing sheet with id=AE3, first strand: chain 'H' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE H 151 " --> pdb=" O GLY H 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS H 167 " --> pdb=" O TYR H 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU H 250 " --> pdb=" O LEU H 242 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'H' and resid 173 through 174 Processing sheet with id=AE5, first strand: chain 'H' and resid 336 through 337 removed outlier: 7.561A pdb=" N ILE H 337 " --> pdb=" O ALA I 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN I 309 " --> pdb=" O ALA I 344 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'H' and resid 483 through 486 removed outlier: 3.559A pdb=" N VAL H 486 " --> pdb=" O ASP I 81 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP I 81 " --> pdb=" O VAL H 486 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'I' and resid 140 through 144 Processing sheet with id=AE8, first strand: chain 'I' and resid 151 through 152 removed outlier: 3.759A pdb=" N PHE I 151 " --> pdb=" O GLY I 168 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LYS I 167 " --> pdb=" O TYR I 231 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLU I 250 " --> pdb=" O LEU I 242 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'I' and resid 173 through 174 Processing sheet with id=AF1, first strand: chain 'I' and resid 336 through 337 removed outlier: 7.577A pdb=" N ILE I 337 " --> pdb=" O ALA J 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN J 309 " --> pdb=" O ALA J 344 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'I' and resid 483 through 486 removed outlier: 3.553A pdb=" N VAL I 486 " --> pdb=" O ASP J 81 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ASP J 81 " --> pdb=" O VAL I 486 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'J' and resid 140 through 144 Processing sheet with id=AF4, first strand: chain 'J' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE J 151 " --> pdb=" O GLY J 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS J 167 " --> pdb=" O TYR J 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU J 250 " --> pdb=" O LEU J 242 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 173 through 174 Processing sheet with id=AF6, first strand: chain 'J' and resid 336 through 337 removed outlier: 7.562A pdb=" N ILE J 337 " --> pdb=" O ALA K 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN K 309 " --> pdb=" O ALA K 344 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'J' and resid 483 through 486 removed outlier: 3.561A pdb=" N VAL J 486 " --> pdb=" O ASP K 81 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ASP K 81 " --> pdb=" O VAL J 486 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'K' and resid 140 through 144 Processing sheet with id=AF9, first strand: chain 'K' and resid 151 through 152 removed outlier: 3.758A pdb=" N PHE K 151 " --> pdb=" O GLY K 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS K 167 " --> pdb=" O TYR K 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU K 250 " --> pdb=" O LEU K 242 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 173 through 174 Processing sheet with id=AG2, first strand: chain 'K' and resid 336 through 337 removed outlier: 7.567A pdb=" N ILE K 337 " --> pdb=" O ALA L 312 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N GLN L 309 " --> pdb=" O ALA L 344 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'K' and resid 483 through 486 removed outlier: 3.559A pdb=" N VAL K 486 " --> pdb=" O ASP L 81 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ASP L 81 " --> pdb=" O VAL K 486 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'L' and resid 140 through 144 Processing sheet with id=AG5, first strand: chain 'L' and resid 151 through 152 removed outlier: 3.759A pdb=" N PHE L 151 " --> pdb=" O GLY L 168 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LYS L 167 " --> pdb=" O TYR L 231 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLU L 250 " --> pdb=" O LEU L 242 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'L' and resid 173 through 174 Processing sheet with id=AG7, first strand: chain 'M' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR M 53 " --> pdb=" O ARG M 68 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU M 67 " --> pdb=" O ALA M 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE M 98 " --> pdb=" O GLU M 67 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'M' and resid 82 through 83 Processing sheet with id=AG9, first strand: chain 'N' and resid 53 through 55 removed outlier: 6.212A pdb=" N THR N 53 " --> pdb=" O ARG N 68 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU N 67 " --> pdb=" O ALA N 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE N 98 " --> pdb=" O GLU N 67 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'N' and resid 82 through 83 Processing sheet with id=AH2, first strand: chain 'O' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR O 53 " --> pdb=" O ARG O 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU O 67 " --> pdb=" O ALA O 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE O 98 " --> pdb=" O GLU O 67 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'O' and resid 82 through 83 Processing sheet with id=AH4, first strand: chain 'P' and resid 53 through 55 removed outlier: 6.210A pdb=" N THR P 53 " --> pdb=" O ARG P 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU P 67 " --> pdb=" O ALA P 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE P 98 " --> pdb=" O GLU P 67 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'P' and resid 82 through 83 Processing sheet with id=AH6, first strand: chain 'Q' and resid 53 through 55 removed outlier: 6.212A pdb=" N THR Q 53 " --> pdb=" O ARG Q 68 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU Q 67 " --> pdb=" O ALA Q 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE Q 98 " --> pdb=" O GLU Q 67 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'Q' and resid 82 through 83 Processing sheet with id=AH8, first strand: chain 'R' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR R 53 " --> pdb=" O ARG R 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU R 67 " --> pdb=" O ALA R 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE R 98 " --> pdb=" O GLU R 67 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'R' and resid 82 through 83 Processing sheet with id=AI1, first strand: chain 'S' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR S 53 " --> pdb=" O ARG S 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU S 67 " --> pdb=" O ALA S 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE S 98 " --> pdb=" O GLU S 67 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'S' and resid 82 through 83 Processing sheet with id=AI3, first strand: chain 'T' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR T 53 " --> pdb=" O ARG T 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU T 67 " --> pdb=" O ALA T 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE T 98 " --> pdb=" O GLU T 67 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'T' and resid 82 through 83 Processing sheet with id=AI5, first strand: chain 'U' and resid 53 through 55 removed outlier: 6.212A pdb=" N THR U 53 " --> pdb=" O ARG U 68 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU U 67 " --> pdb=" O ALA U 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE U 98 " --> pdb=" O GLU U 67 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'U' and resid 82 through 83 Processing sheet with id=AI7, first strand: chain 'V' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR V 53 " --> pdb=" O ARG V 68 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU V 67 " --> pdb=" O ALA V 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE V 98 " --> pdb=" O GLU V 67 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'V' and resid 82 through 83 Processing sheet with id=AI9, first strand: chain 'W' and resid 53 through 55 removed outlier: 6.212A pdb=" N THR W 53 " --> pdb=" O ARG W 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU W 67 " --> pdb=" O ALA W 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE W 98 " --> pdb=" O GLU W 67 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'W' and resid 82 through 83 Processing sheet with id=AJ2, first strand: chain 'X' and resid 53 through 55 removed outlier: 6.211A pdb=" N THR X 53 " --> pdb=" O ARG X 68 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLU X 67 " --> pdb=" O ALA X 96 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE X 98 " --> pdb=" O GLU X 67 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'X' and resid 82 through 83 1512 hydrogen bonds defined for protein. 4248 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: 21.76 Time building geometry restraints manager: 19.70 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 22132 1.33 - 1.45: 10625 1.45 - 1.57: 36111 1.57 - 1.69: 0 1.69 - 1.81: 564 Bond restraints: 69432 Sorted by residual: bond pdb=" C LYS D 583 " pdb=" N PRO D 584 " ideal model delta sigma weight residual 1.334 1.387 -0.053 8.40e-03 1.42e+04 4.06e+01 bond pdb=" C LYS H 583 " pdb=" N PRO H 584 " ideal model delta sigma weight residual 1.334 1.387 -0.053 8.40e-03 1.42e+04 4.04e+01 bond pdb=" C LYS I 583 " pdb=" N PRO I 584 " ideal model delta sigma weight residual 1.334 1.387 -0.053 8.40e-03 1.42e+04 3.98e+01 bond pdb=" C LYS G 583 " pdb=" N PRO G 584 " ideal model delta sigma weight residual 1.334 1.386 -0.053 8.40e-03 1.42e+04 3.97e+01 bond pdb=" C LYS K 583 " pdb=" N PRO K 584 " ideal model delta sigma weight residual 1.334 1.386 -0.053 8.40e-03 1.42e+04 3.95e+01 ... (remaining 69427 not shown) Histogram of bond angle deviations from ideal: 97.71 - 105.36: 1632 105.36 - 113.00: 34178 113.00 - 120.65: 33505 120.65 - 128.29: 23997 128.29 - 135.94: 552 Bond angle restraints: 93864 Sorted by residual: angle pdb=" C ASP P 177 " pdb=" N ASP P 178 " pdb=" CA ASP P 178 " ideal model delta sigma weight residual 121.57 132.25 -10.68 1.62e+00 3.81e-01 4.34e+01 angle pdb=" C ASP X 177 " pdb=" N ASP X 178 " pdb=" CA ASP X 178 " ideal model delta sigma weight residual 121.57 132.23 -10.66 1.62e+00 3.81e-01 4.33e+01 angle pdb=" C ASP R 177 " pdb=" N ASP R 178 " pdb=" CA ASP R 178 " ideal model delta sigma weight residual 121.57 132.23 -10.66 1.62e+00 3.81e-01 4.33e+01 angle pdb=" C ASP N 177 " pdb=" N ASP N 178 " pdb=" CA ASP N 178 " ideal model delta sigma weight residual 121.57 132.22 -10.65 1.62e+00 3.81e-01 4.32e+01 angle pdb=" C ASP M 177 " pdb=" N ASP M 178 " pdb=" CA ASP M 178 " ideal model delta sigma weight residual 121.57 132.21 -10.64 1.62e+00 3.81e-01 4.31e+01 ... (remaining 93859 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.14: 38759 15.14 - 30.28: 2763 30.28 - 45.42: 754 45.42 - 60.56: 12 60.56 - 75.69: 96 Dihedral angle restraints: 42384 sinusoidal: 17532 harmonic: 24852 Sorted by residual: dihedral pdb=" CA VAL F 479 " pdb=" C VAL F 479 " pdb=" N ASP F 480 " pdb=" CA ASP F 480 " ideal model delta harmonic sigma weight residual 180.00 -153.91 -26.09 0 5.00e+00 4.00e-02 2.72e+01 dihedral pdb=" CA VAL H 479 " pdb=" C VAL H 479 " pdb=" N ASP H 480 " pdb=" CA ASP H 480 " ideal model delta harmonic sigma weight residual -180.00 -153.95 -26.05 0 5.00e+00 4.00e-02 2.71e+01 dihedral pdb=" CA VAL A 479 " pdb=" C VAL A 479 " pdb=" N ASP A 480 " pdb=" CA ASP A 480 " ideal model delta harmonic sigma weight residual 180.00 -153.95 -26.05 0 5.00e+00 4.00e-02 2.71e+01 ... (remaining 42381 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.080: 8104 0.080 - 0.161: 1566 0.161 - 0.241: 194 0.241 - 0.321: 60 0.321 - 0.401: 24 Chirality restraints: 9948 Sorted by residual: chirality pdb=" CB ILE D 142 " pdb=" CA ILE D 142 " pdb=" CG1 ILE D 142 " pdb=" CG2 ILE D 142 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 4.03e+00 chirality pdb=" CB ILE F 142 " pdb=" CA ILE F 142 " pdb=" CG1 ILE F 142 " pdb=" CG2 ILE F 142 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 4.01e+00 chirality pdb=" CB ILE A 142 " pdb=" CA ILE A 142 " pdb=" CG1 ILE A 142 " pdb=" CG2 ILE A 142 " both_signs ideal model delta sigma weight residual False 2.64 2.24 0.40 2.00e-01 2.50e+01 3.99e+00 ... (remaining 9945 not shown) Planarity restraints: 12564 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ARG K 139 " 0.049 5.00e-02 4.00e+02 7.40e-02 8.77e+00 pdb=" N PRO K 140 " -0.128 5.00e-02 4.00e+02 pdb=" CA PRO K 140 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO K 140 " 0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG E 139 " -0.049 5.00e-02 4.00e+02 7.40e-02 8.76e+00 pdb=" N PRO E 140 " 0.128 5.00e-02 4.00e+02 pdb=" CA PRO E 140 " -0.039 5.00e-02 4.00e+02 pdb=" CD PRO E 140 " -0.041 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ARG L 139 " 0.049 5.00e-02 4.00e+02 7.39e-02 8.74e+00 pdb=" N PRO L 140 " -0.128 5.00e-02 4.00e+02 pdb=" CA PRO L 140 " 0.039 5.00e-02 4.00e+02 pdb=" CD PRO L 140 " 0.041 5.00e-02 4.00e+02 ... (remaining 12561 not shown) Histogram of nonbonded interaction distances: 2.27 - 2.79: 17890 2.79 - 3.32: 57574 3.32 - 3.85: 102508 3.85 - 4.37: 120775 4.37 - 4.90: 208181 Nonbonded interactions: 506928 Sorted by model distance: nonbonded pdb=" NH2 ARG A 297 " pdb=" O TYR R 182 " model vdw 2.267 2.520 nonbonded pdb=" NH1 ARG S 163 " pdb=" OG SER U 42 " model vdw 2.268 2.520 nonbonded pdb=" NH2 ARG C 297 " pdb=" O TYR U 182 " model vdw 2.281 2.520 nonbonded pdb=" NH2 ARG E 297 " pdb=" O TYR X 182 " model vdw 2.294 2.520 nonbonded pdb=" NH2 ARG K 297 " pdb=" O TYR P 182 " model vdw 2.296 2.520 ... (remaining 506923 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' selection = 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' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.050 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.050 Extract box with map and model: 8.340 Check model and map are aligned: 0.760 Set scattering table: 0.460 Process input model: 124.780 Find NCS groups from input model: 3.390 Set up NCS constraints: 0.530 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 141.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8165 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 : 0.009 0.082 69432 Z= 0.603 Angle : 1.199 16.758 93864 Z= 0.644 Chirality : 0.068 0.401 9948 Planarity : 0.008 0.074 12564 Dihedral : 11.993 75.694 26304 Min Nonbonded Distance : 2.267 Molprobity Statistics. All-atom Clashscore : 3.30 Ramachandran Plot: Outliers : 0.14 % Allowed : 10.27 % Favored : 89.59 % Rotamer: Outliers : 1.19 % Allowed : 5.23 % Favored : 93.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -6.29 (0.06), residues: 8412 helix: -5.06 (0.03), residues: 3444 sheet: -2.37 (0.20), residues: 696 loop : -3.73 (0.06), residues: 4272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.004 TRP G 244 HIS 0.010 0.003 HIS F 303 PHE 0.034 0.004 PHE K 38 TYR 0.023 0.004 TYR F 470 ARG 0.011 0.001 ARG F 87 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2197 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 2113 time to evaluate : 5.667 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.6936 (p90) REVERT: A 76 GLU cc_start: 0.7598 (tm-30) cc_final: 0.7363 (tm-30) REVERT: A 112 SER cc_start: 0.8400 (p) cc_final: 0.7908 (t) REVERT: A 160 ASP cc_start: 0.8362 (t70) cc_final: 0.8088 (t70) REVERT: A 362 GLU cc_start: 0.8342 (tm-30) cc_final: 0.8095 (tm-30) REVERT: A 394 MET cc_start: 0.7662 (ppp) cc_final: 0.7218 (tpt) REVERT: A 422 PHE cc_start: 0.8606 (m-10) cc_final: 0.8381 (m-10) REVERT: A 484 ASP cc_start: 0.8035 (t70) cc_final: 0.7661 (t0) REVERT: A 581 MET cc_start: 0.6817 (ttm) cc_final: 0.6315 (ttm) REVERT: B 29 LYS cc_start: 0.8935 (mtpm) cc_final: 0.8528 (mtpp) REVERT: B 394 MET cc_start: 0.7763 (ppp) cc_final: 0.6972 (tpt) REVERT: B 422 PHE cc_start: 0.8612 (m-10) cc_final: 0.8320 (m-10) REVERT: B 550 MET cc_start: 0.6212 (ptt) cc_final: 0.5772 (mtt) REVERT: C 38 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7508 (p90) REVERT: C 76 GLU cc_start: 0.7675 (tm-30) cc_final: 0.7456 (tm-30) REVERT: C 77 GLN cc_start: 0.8463 (mt0) cc_final: 0.8251 (mt0) REVERT: C 124 VAL cc_start: 0.9261 (t) cc_final: 0.9059 (m) REVERT: C 394 MET cc_start: 0.7682 (ppp) cc_final: 0.7441 (tpt) REVERT: C 414 GLN cc_start: 0.8457 (tp-100) cc_final: 0.8037 (tp40) REVERT: C 422 PHE cc_start: 0.8634 (m-10) cc_final: 0.8348 (m-80) REVERT: C 440 PHE cc_start: 0.7466 (m-10) cc_final: 0.7081 (m-80) REVERT: C 484 ASP cc_start: 0.7971 (t70) cc_final: 0.7684 (t0) REVERT: D 38 PHE cc_start: 0.7935 (OUTLIER) cc_final: 0.6946 (p90) REVERT: D 76 GLU cc_start: 0.7586 (tm-30) cc_final: 0.7359 (tm-30) REVERT: D 112 SER cc_start: 0.8372 (p) cc_final: 0.7851 (t) REVERT: D 160 ASP cc_start: 0.8355 (t70) cc_final: 0.8082 (t70) REVERT: D 362 GLU cc_start: 0.8347 (tm-30) cc_final: 0.8112 (tm-30) REVERT: D 394 MET cc_start: 0.7690 (ppp) cc_final: 0.7217 (tpt) REVERT: D 422 PHE cc_start: 0.8592 (m-10) cc_final: 0.8360 (m-10) REVERT: D 484 ASP cc_start: 0.8041 (t70) cc_final: 0.7658 (t0) REVERT: D 581 MET cc_start: 0.6852 (ttm) cc_final: 0.6369 (ttm) REVERT: E 29 LYS cc_start: 0.8921 (mtpm) cc_final: 0.8516 (mtpp) REVERT: E 394 MET cc_start: 0.7734 (ppp) cc_final: 0.6947 (tpt) REVERT: E 422 PHE cc_start: 0.8581 (m-10) cc_final: 0.8351 (m-10) REVERT: E 550 MET cc_start: 0.6143 (ptt) cc_final: 0.5679 (mtt) REVERT: F 38 PHE cc_start: 0.7927 (OUTLIER) cc_final: 0.7503 (p90) REVERT: F 77 GLN cc_start: 0.8482 (mt0) cc_final: 0.8265 (mt0) REVERT: F 124 VAL cc_start: 0.9268 (t) cc_final: 0.9015 (m) REVERT: F 155 ARG cc_start: 0.8468 (mtt-85) cc_final: 0.6173 (mmt-90) REVERT: F 329 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8107 (mm-30) REVERT: F 394 MET cc_start: 0.7700 (ppp) cc_final: 0.7461 (tpt) REVERT: F 422 PHE cc_start: 0.8571 (m-10) cc_final: 0.8340 (m-80) REVERT: F 440 PHE cc_start: 0.7472 (m-10) cc_final: 0.7114 (m-80) REVERT: F 484 ASP cc_start: 0.7955 (t70) cc_final: 0.7639 (t0) REVERT: G 38 PHE cc_start: 0.7956 (OUTLIER) cc_final: 0.7018 (p90) REVERT: G 76 GLU cc_start: 0.7636 (tm-30) cc_final: 0.7377 (tm-30) REVERT: G 77 GLN cc_start: 0.8454 (mt0) cc_final: 0.8191 (mt0) REVERT: G 93 ASP cc_start: 0.7305 (t0) cc_final: 0.7020 (t0) REVERT: G 112 SER cc_start: 0.8395 (p) cc_final: 0.7913 (t) REVERT: G 160 ASP cc_start: 0.8380 (t70) cc_final: 0.8137 (t70) REVERT: G 362 GLU cc_start: 0.8376 (tm-30) cc_final: 0.8137 (tm-30) REVERT: G 394 MET cc_start: 0.7691 (ppp) cc_final: 0.7182 (tpt) REVERT: G 422 PHE cc_start: 0.8584 (m-10) cc_final: 0.8359 (m-10) REVERT: G 484 ASP cc_start: 0.8037 (t70) cc_final: 0.7717 (t0) REVERT: G 581 MET cc_start: 0.6865 (ttm) cc_final: 0.6357 (ttm) REVERT: H 29 LYS cc_start: 0.8923 (mtpm) cc_final: 0.8525 (mtpp) REVERT: H 76 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7288 (tm-30) REVERT: H 394 MET cc_start: 0.7728 (ppp) cc_final: 0.6958 (tpt) REVERT: H 422 PHE cc_start: 0.8585 (m-10) cc_final: 0.8367 (m-80) REVERT: H 550 MET cc_start: 0.6176 (ptt) cc_final: 0.5724 (mtt) REVERT: I 38 PHE cc_start: 0.7917 (OUTLIER) cc_final: 0.7521 (p90) REVERT: I 112 SER cc_start: 0.8440 (p) cc_final: 0.8114 (m) REVERT: I 124 VAL cc_start: 0.9249 (t) cc_final: 0.8999 (m) REVERT: I 155 ARG cc_start: 0.8468 (mtt-85) cc_final: 0.6020 (mmt-90) REVERT: I 329 GLU cc_start: 0.8448 (mm-30) cc_final: 0.8144 (mm-30) REVERT: I 394 MET cc_start: 0.7626 (ppp) cc_final: 0.7404 (tpt) REVERT: I 422 PHE cc_start: 0.8566 (m-10) cc_final: 0.8281 (m-80) REVERT: I 440 PHE cc_start: 0.7425 (m-10) cc_final: 0.7075 (m-80) REVERT: I 484 ASP cc_start: 0.7962 (t70) cc_final: 0.7655 (t0) REVERT: J 38 PHE cc_start: 0.7967 (OUTLIER) cc_final: 0.7028 (p90) REVERT: J 76 GLU cc_start: 0.7649 (tm-30) cc_final: 0.7364 (tm-30) REVERT: J 77 GLN cc_start: 0.8469 (mt0) cc_final: 0.8191 (mt0) REVERT: J 93 ASP cc_start: 0.7333 (t0) cc_final: 0.7049 (t0) REVERT: J 160 ASP cc_start: 0.8363 (t70) cc_final: 0.8106 (t70) REVERT: J 362 GLU cc_start: 0.8368 (tm-30) cc_final: 0.8117 (tt0) REVERT: J 394 MET cc_start: 0.7689 (ppp) cc_final: 0.7187 (tpt) REVERT: J 422 PHE cc_start: 0.8594 (m-10) cc_final: 0.8366 (m-10) REVERT: J 484 ASP cc_start: 0.8032 (t70) cc_final: 0.7696 (t0) REVERT: J 581 MET cc_start: 0.6850 (ttm) cc_final: 0.6348 (ttm) REVERT: K 29 LYS cc_start: 0.8920 (mtpm) cc_final: 0.8506 (mtpp) REVERT: K 76 GLU cc_start: 0.7512 (tm-30) cc_final: 0.7296 (tm-30) REVERT: K 394 MET cc_start: 0.7749 (ppp) cc_final: 0.6965 (tpt) REVERT: K 422 PHE cc_start: 0.8582 (m-10) cc_final: 0.8355 (m-80) REVERT: K 550 MET cc_start: 0.6171 (ptt) cc_final: 0.5768 (mtt) REVERT: L 29 LYS cc_start: 0.8958 (mtpm) cc_final: 0.8756 (mtpp) REVERT: L 38 PHE cc_start: 0.7936 (OUTLIER) cc_final: 0.7576 (p90) REVERT: L 76 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7422 (tm-30) REVERT: L 77 GLN cc_start: 0.8494 (mt0) cc_final: 0.8278 (mt0) REVERT: L 124 VAL cc_start: 0.9258 (t) cc_final: 0.9051 (m) REVERT: L 329 GLU cc_start: 0.8477 (mm-30) cc_final: 0.8150 (mm-30) REVERT: L 394 MET cc_start: 0.7683 (ppp) cc_final: 0.7460 (tpt) REVERT: L 414 GLN cc_start: 0.8434 (tp-100) cc_final: 0.8029 (tp40) REVERT: L 422 PHE cc_start: 0.8568 (m-10) cc_final: 0.8262 (m-80) REVERT: L 440 PHE cc_start: 0.7458 (m-10) cc_final: 0.7093 (m-80) REVERT: L 484 ASP cc_start: 0.7952 (t70) cc_final: 0.7646 (t0) REVERT: M 1 MET cc_start: 0.7331 (ttm) cc_final: 0.6738 (ttp) REVERT: M 71 THR cc_start: 0.8455 (t) cc_final: 0.8187 (p) REVERT: M 106 GLU cc_start: 0.7506 (mp0) cc_final: 0.7287 (mp0) REVERT: M 152 GLU cc_start: 0.8157 (pm20) cc_final: 0.7940 (mt-10) REVERT: N 1 MET cc_start: 0.7105 (ttm) cc_final: 0.6567 (ttp) REVERT: N 71 THR cc_start: 0.8662 (t) cc_final: 0.8228 (p) REVERT: N 99 VAL cc_start: 0.9133 (p) cc_final: 0.8897 (p) REVERT: N 106 GLU cc_start: 0.7360 (mp0) cc_final: 0.7149 (mp0) REVERT: N 124 ASN cc_start: 0.8962 (m110) cc_final: 0.8722 (m110) REVERT: O 1 MET cc_start: 0.7287 (ttm) cc_final: 0.6804 (ttp) REVERT: O 71 THR cc_start: 0.8562 (t) cc_final: 0.8225 (p) REVERT: O 106 GLU cc_start: 0.7203 (mp0) cc_final: 0.6976 (mp0) REVERT: O 124 ASN cc_start: 0.9004 (m110) cc_final: 0.8776 (m110) REVERT: O 131 GLU cc_start: 0.7861 (tp30) cc_final: 0.7278 (mm-30) REVERT: O 152 GLU cc_start: 0.8273 (pm20) cc_final: 0.8022 (mt-10) REVERT: O 162 PHE cc_start: 0.8400 (m-10) cc_final: 0.8111 (m-10) REVERT: P 1 MET cc_start: 0.7368 (ttm) cc_final: 0.6769 (ttp) REVERT: P 71 THR cc_start: 0.8479 (t) cc_final: 0.8076 (p) REVERT: P 106 GLU cc_start: 0.7501 (mp0) cc_final: 0.7240 (mp0) REVERT: P 124 ASN cc_start: 0.9093 (m110) cc_final: 0.8812 (m-40) REVERT: Q 1 MET cc_start: 0.7303 (ttm) cc_final: 0.6660 (ttp) REVERT: Q 71 THR cc_start: 0.8691 (t) cc_final: 0.8247 (p) REVERT: Q 106 GLU cc_start: 0.7367 (mp0) cc_final: 0.7122 (mp0) REVERT: Q 124 ASN cc_start: 0.9055 (m110) cc_final: 0.8847 (m110) REVERT: R 1 MET cc_start: 0.7313 (ttm) cc_final: 0.6678 (ttp) REVERT: R 71 THR cc_start: 0.8402 (t) cc_final: 0.8051 (p) REVERT: R 106 GLU cc_start: 0.7319 (mp0) cc_final: 0.7078 (mp0) REVERT: R 124 ASN cc_start: 0.8972 (m110) cc_final: 0.8671 (m110) REVERT: R 131 GLU cc_start: 0.7836 (tp30) cc_final: 0.7304 (mm-30) REVERT: R 162 PHE cc_start: 0.8433 (m-10) cc_final: 0.8082 (m-10) REVERT: S 1 MET cc_start: 0.7039 (ttm) cc_final: 0.6493 (ttp) REVERT: S 22 ARG cc_start: 0.7077 (mtt180) cc_final: 0.6829 (mtt180) REVERT: S 71 THR cc_start: 0.8468 (t) cc_final: 0.8101 (p) REVERT: S 80 GLN cc_start: 0.8750 (mm110) cc_final: 0.8332 (mm110) REVERT: S 84 GLU cc_start: 0.7040 (tp30) cc_final: 0.6778 (tp30) REVERT: S 124 ASN cc_start: 0.8792 (m110) cc_final: 0.8524 (m-40) REVERT: S 131 GLU cc_start: 0.7972 (tp30) cc_final: 0.7699 (mm-30) REVERT: T 1 MET cc_start: 0.7400 (ttm) cc_final: 0.6690 (ttp) REVERT: T 71 THR cc_start: 0.8432 (t) cc_final: 0.8211 (p) REVERT: T 106 GLU cc_start: 0.7505 (mp0) cc_final: 0.7215 (mp0) REVERT: U 1 MET cc_start: 0.7376 (ttm) cc_final: 0.6755 (ttp) REVERT: U 71 THR cc_start: 0.8526 (t) cc_final: 0.8045 (p) REVERT: U 106 GLU cc_start: 0.7481 (mp0) cc_final: 0.7151 (mp0) REVERT: V 1 MET cc_start: 0.7269 (ttm) cc_final: 0.6768 (ttp) REVERT: V 71 THR cc_start: 0.8540 (t) cc_final: 0.8218 (p) REVERT: V 106 GLU cc_start: 0.7233 (mp0) cc_final: 0.7028 (mp0) REVERT: V 124 ASN cc_start: 0.9001 (m110) cc_final: 0.8742 (m110) REVERT: V 131 GLU cc_start: 0.7893 (tp30) cc_final: 0.7321 (mm-30) REVERT: V 162 PHE cc_start: 0.8457 (m-10) cc_final: 0.8115 (m-10) REVERT: W 1 MET cc_start: 0.7375 (ttm) cc_final: 0.6897 (ttp) REVERT: W 71 THR cc_start: 0.8634 (t) cc_final: 0.8228 (p) REVERT: W 106 GLU cc_start: 0.7479 (mp0) cc_final: 0.7203 (mp0) REVERT: X 1 MET cc_start: 0.7239 (ttm) cc_final: 0.6619 (ttp) REVERT: X 22 ARG cc_start: 0.7226 (mtt180) cc_final: 0.7024 (mtt180) REVERT: X 106 GLU cc_start: 0.7398 (mp0) cc_final: 0.7131 (mp0) outliers start: 84 outliers final: 32 residues processed: 2173 average time/residue: 0.6651 time to fit residues: 2398.6222 Evaluate side-chains 1519 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 1479 time to evaluate : 5.582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 PHE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain C residue 38 PHE Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain D residue 38 PHE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain F residue 38 PHE Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain G residue 38 PHE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain I residue 38 PHE Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain L residue 38 PHE Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 709 optimal weight: 2.9990 chunk 636 optimal weight: 6.9990 chunk 353 optimal weight: 0.9980 chunk 217 optimal weight: 0.8980 chunk 429 optimal weight: 7.9990 chunk 340 optimal weight: 3.9990 chunk 658 optimal weight: 5.9990 chunk 254 optimal weight: 4.9990 chunk 400 optimal weight: 0.9980 chunk 490 optimal weight: 0.4980 chunk 762 optimal weight: 7.9990 overall best weight: 1.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 303 HIS A 306 ASN ** A 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 414 GLN B 303 HIS ** B 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 303 HIS ** C 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 494 GLN D 303 HIS D 306 ASN ** D 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 303 HIS ** E 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 303 HIS ** F 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 494 GLN G 303 HIS ** G 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN H 303 HIS ** H 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 303 HIS I 306 ASN ** I 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 494 GLN J 303 HIS ** J 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 414 GLN K 303 HIS ** K 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 547 GLN L 303 HIS ** L 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 494 GLN M 66 ASN O 13 GLN O 119 HIS P 119 HIS Q 66 ASN Q 119 HIS R 13 GLN R 119 HIS S 13 GLN ** S 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 119 HIS U 119 HIS V 13 GLN V 119 HIS ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 119 HIS X 13 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 119 HIS X 124 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8107 moved from start: 0.2234 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 69432 Z= 0.163 Angle : 0.637 13.481 93864 Z= 0.325 Chirality : 0.042 0.205 9948 Planarity : 0.005 0.050 12564 Dihedral : 6.236 51.599 9512 Min Nonbonded Distance : 2.228 Molprobity Statistics. All-atom Clashscore : 7.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.76 % Favored : 93.24 % Rotamer: Outliers : 3.78 % Allowed : 11.79 % Favored : 84.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -5.25 (0.07), residues: 8412 helix: -4.10 (0.05), residues: 3372 sheet: -0.72 (0.27), residues: 384 loop : -3.34 (0.07), residues: 4656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 172 HIS 0.005 0.001 HIS X 119 PHE 0.015 0.001 PHE K 38 TYR 0.014 0.001 TYR R 61 ARG 0.006 0.000 ARG J 361 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1900 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1634 time to evaluate : 5.693 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 PHE cc_start: 0.7723 (OUTLIER) cc_final: 0.6913 (p90) REVERT: A 302 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8590 (tt) REVERT: A 356 LEU cc_start: 0.8710 (tt) cc_final: 0.8341 (tt) REVERT: A 394 MET cc_start: 0.7676 (ppp) cc_final: 0.6918 (tpt) REVERT: A 484 ASP cc_start: 0.8049 (t70) cc_final: 0.7717 (t0) REVERT: A 550 MET cc_start: 0.6516 (ptt) cc_final: 0.5813 (mtt) REVERT: B 29 LYS cc_start: 0.8805 (mtpm) cc_final: 0.8386 (mtpp) REVERT: B 302 LEU cc_start: 0.8849 (OUTLIER) cc_final: 0.8552 (tt) REVERT: B 319 TYR cc_start: 0.7711 (m-10) cc_final: 0.7498 (m-10) REVERT: B 394 MET cc_start: 0.7854 (ppp) cc_final: 0.7051 (tpt) REVERT: B 413 ARG cc_start: 0.8473 (ttm170) cc_final: 0.8093 (mtp85) REVERT: B 550 MET cc_start: 0.6541 (ptt) cc_final: 0.6022 (mtt) REVERT: C 120 LEU cc_start: 0.9393 (OUTLIER) cc_final: 0.9135 (tp) REVERT: C 394 MET cc_start: 0.7749 (ppp) cc_final: 0.7427 (tpt) REVERT: C 413 ARG cc_start: 0.8478 (ttm170) cc_final: 0.8216 (mtp85) REVERT: C 440 PHE cc_start: 0.7277 (m-10) cc_final: 0.6905 (m-80) REVERT: C 484 ASP cc_start: 0.8009 (t70) cc_final: 0.7705 (t0) REVERT: C 550 MET cc_start: 0.6572 (ptt) cc_final: 0.5930 (mtt) REVERT: C 581 MET cc_start: 0.6829 (ttm) cc_final: 0.6543 (ttm) REVERT: D 38 PHE cc_start: 0.7723 (OUTLIER) cc_final: 0.6918 (p90) REVERT: D 160 ASP cc_start: 0.8380 (t70) cc_final: 0.8165 (t70) REVERT: D 302 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8469 (tt) REVERT: D 356 LEU cc_start: 0.8781 (tt) cc_final: 0.8414 (tt) REVERT: D 394 MET cc_start: 0.7691 (ppp) cc_final: 0.6932 (tpt) REVERT: D 484 ASP cc_start: 0.8040 (t70) cc_final: 0.7712 (t0) REVERT: D 550 MET cc_start: 0.6522 (ptt) cc_final: 0.5815 (mtt) REVERT: E 29 LYS cc_start: 0.8795 (mtpm) cc_final: 0.8380 (mtpp) REVERT: E 283 GLU cc_start: 0.6799 (tp30) cc_final: 0.6569 (tp30) REVERT: E 319 TYR cc_start: 0.7809 (m-10) cc_final: 0.7554 (m-10) REVERT: E 394 MET cc_start: 0.7856 (ppp) cc_final: 0.7055 (tpt) REVERT: E 422 PHE cc_start: 0.8421 (m-10) cc_final: 0.8193 (m-10) REVERT: E 440 PHE cc_start: 0.7227 (m-10) cc_final: 0.7010 (m-80) REVERT: E 550 MET cc_start: 0.6471 (ptt) cc_final: 0.6022 (mtt) REVERT: F 120 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9175 (tp) REVERT: F 394 MET cc_start: 0.7731 (ppp) cc_final: 0.7419 (tpt) REVERT: F 440 PHE cc_start: 0.7273 (m-10) cc_final: 0.6916 (m-80) REVERT: F 484 ASP cc_start: 0.7976 (t70) cc_final: 0.7665 (t0) REVERT: F 550 MET cc_start: 0.6547 (ptt) cc_final: 0.5909 (mtt) REVERT: F 581 MET cc_start: 0.6841 (ttm) cc_final: 0.6545 (ttm) REVERT: G 38 PHE cc_start: 0.7729 (OUTLIER) cc_final: 0.7013 (p90) REVERT: G 93 ASP cc_start: 0.7220 (t0) cc_final: 0.7008 (t0) REVERT: G 302 LEU cc_start: 0.8838 (OUTLIER) cc_final: 0.8596 (tt) REVERT: G 394 MET cc_start: 0.7742 (ppp) cc_final: 0.6900 (tpt) REVERT: G 484 ASP cc_start: 0.8093 (t70) cc_final: 0.7774 (t0) REVERT: G 550 MET cc_start: 0.6532 (ptt) cc_final: 0.5847 (mtt) REVERT: H 29 LYS cc_start: 0.8774 (mtpm) cc_final: 0.8369 (mtpp) REVERT: H 283 GLU cc_start: 0.6802 (tp30) cc_final: 0.6589 (tp30) REVERT: H 302 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8554 (tt) REVERT: H 319 TYR cc_start: 0.7740 (m-10) cc_final: 0.7518 (m-10) REVERT: H 394 MET cc_start: 0.7800 (ppp) cc_final: 0.7056 (tpt) REVERT: H 413 ARG cc_start: 0.8477 (ttm170) cc_final: 0.8058 (mtp85) REVERT: H 422 PHE cc_start: 0.8430 (m-10) cc_final: 0.8202 (m-10) REVERT: H 550 MET cc_start: 0.6490 (ptt) cc_final: 0.5999 (mtt) REVERT: I 120 LEU cc_start: 0.9402 (OUTLIER) cc_final: 0.9141 (tp) REVERT: I 394 MET cc_start: 0.7727 (ppp) cc_final: 0.7419 (tpt) REVERT: I 440 PHE cc_start: 0.7251 (m-10) cc_final: 0.6904 (m-80) REVERT: I 484 ASP cc_start: 0.7977 (t70) cc_final: 0.7650 (t0) REVERT: I 550 MET cc_start: 0.6508 (ptt) cc_final: 0.5890 (mtt) REVERT: I 581 MET cc_start: 0.6793 (ttm) cc_final: 0.6487 (ttm) REVERT: J 38 PHE cc_start: 0.7735 (OUTLIER) cc_final: 0.6977 (p90) REVERT: J 93 ASP cc_start: 0.7217 (t0) cc_final: 0.7011 (t0) REVERT: J 302 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8576 (tt) REVERT: J 356 LEU cc_start: 0.8722 (tt) cc_final: 0.8368 (tt) REVERT: J 394 MET cc_start: 0.7826 (ppp) cc_final: 0.6897 (tpt) REVERT: J 484 ASP cc_start: 0.8078 (t70) cc_final: 0.7767 (t0) REVERT: J 550 MET cc_start: 0.6519 (ptt) cc_final: 0.5839 (mtt) REVERT: K 29 LYS cc_start: 0.8788 (mtpm) cc_final: 0.8372 (mtpp) REVERT: K 302 LEU cc_start: 0.8876 (OUTLIER) cc_final: 0.8544 (tt) REVERT: K 319 TYR cc_start: 0.7703 (m-10) cc_final: 0.7498 (m-10) REVERT: K 394 MET cc_start: 0.7786 (ppp) cc_final: 0.7077 (tpt) REVERT: K 413 ARG cc_start: 0.8503 (ttm170) cc_final: 0.8109 (mtp85) REVERT: K 422 PHE cc_start: 0.8423 (m-10) cc_final: 0.8188 (m-10) REVERT: K 550 MET cc_start: 0.6519 (ptt) cc_final: 0.6038 (mtt) REVERT: L 120 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9149 (tp) REVERT: L 394 MET cc_start: 0.7757 (ppp) cc_final: 0.7427 (tpt) REVERT: L 399 MET cc_start: 0.7142 (ttp) cc_final: 0.6881 (ttt) REVERT: L 413 ARG cc_start: 0.8470 (ttm170) cc_final: 0.8259 (mtp85) REVERT: L 440 PHE cc_start: 0.7263 (m-10) cc_final: 0.6922 (m-80) REVERT: L 484 ASP cc_start: 0.7961 (t70) cc_final: 0.7653 (t0) REVERT: L 550 MET cc_start: 0.6553 (ptt) cc_final: 0.5903 (mtt) REVERT: L 581 MET cc_start: 0.6843 (ttm) cc_final: 0.6571 (ttm) REVERT: M 1 MET cc_start: 0.7236 (ttm) cc_final: 0.6766 (ttp) REVERT: M 36 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.9038 (tm) REVERT: M 71 THR cc_start: 0.8252 (t) cc_final: 0.8019 (p) REVERT: N 1 MET cc_start: 0.6989 (ttm) cc_final: 0.6544 (ttp) REVERT: N 36 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8845 (tm) REVERT: N 70 VAL cc_start: 0.8940 (p) cc_final: 0.8650 (t) REVERT: N 71 THR cc_start: 0.8579 (t) cc_final: 0.8184 (p) REVERT: N 106 GLU cc_start: 0.7141 (mp0) cc_final: 0.6904 (mp0) REVERT: N 162 PHE cc_start: 0.7772 (m-10) cc_final: 0.7551 (m-10) REVERT: O 1 MET cc_start: 0.7217 (ttm) cc_final: 0.6742 (ttp) REVERT: O 36 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.9014 (tm) REVERT: O 70 VAL cc_start: 0.8947 (p) cc_final: 0.8707 (t) REVERT: O 71 THR cc_start: 0.8393 (t) cc_final: 0.7959 (p) REVERT: O 144 GLU cc_start: 0.8106 (pm20) cc_final: 0.7638 (tm-30) REVERT: P 1 MET cc_start: 0.7245 (ttm) cc_final: 0.6732 (ttp) REVERT: P 71 THR cc_start: 0.8315 (t) cc_final: 0.8058 (p) REVERT: P 175 LYS cc_start: 0.8277 (ttpp) cc_final: 0.8062 (tttm) REVERT: Q 1 MET cc_start: 0.7087 (ttm) cc_final: 0.6483 (ttp) REVERT: Q 36 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8885 (tm) REVERT: Q 70 VAL cc_start: 0.8962 (p) cc_final: 0.8719 (t) REVERT: Q 71 THR cc_start: 0.8518 (t) cc_final: 0.8130 (p) REVERT: Q 106 GLU cc_start: 0.7193 (mp0) cc_final: 0.6935 (mp0) REVERT: Q 163 ARG cc_start: 0.7977 (tmt170) cc_final: 0.7514 (ttt90) REVERT: R 1 MET cc_start: 0.7102 (ttm) cc_final: 0.6642 (ttp) REVERT: R 71 THR cc_start: 0.8306 (t) cc_final: 0.7884 (p) REVERT: R 144 GLU cc_start: 0.8301 (pm20) cc_final: 0.7979 (pt0) REVERT: R 153 LEU cc_start: 0.8611 (mt) cc_final: 0.8396 (mt) REVERT: S 1 MET cc_start: 0.6893 (ttm) cc_final: 0.6411 (ttp) REVERT: S 36 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8942 (tm) REVERT: S 70 VAL cc_start: 0.8749 (p) cc_final: 0.8497 (t) REVERT: S 71 THR cc_start: 0.8210 (t) cc_final: 0.7900 (p) REVERT: S 84 GLU cc_start: 0.7069 (tp30) cc_final: 0.6716 (tm-30) REVERT: S 94 LEU cc_start: 0.9386 (mt) cc_final: 0.9071 (mt) REVERT: S 131 GLU cc_start: 0.7913 (tp30) cc_final: 0.7567 (mm-30) REVERT: T 1 MET cc_start: 0.7242 (ttm) cc_final: 0.6642 (ttp) REVERT: T 144 GLU cc_start: 0.8264 (pm20) cc_final: 0.7937 (pm20) REVERT: U 1 MET cc_start: 0.7153 (ttm) cc_final: 0.6528 (ttp) REVERT: U 36 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8877 (tm) REVERT: U 64 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7824 (mt0) REVERT: U 71 THR cc_start: 0.8313 (t) cc_final: 0.7838 (p) REVERT: U 106 GLU cc_start: 0.7187 (mp0) cc_final: 0.6963 (mp0) REVERT: U 163 ARG cc_start: 0.7761 (tmt170) cc_final: 0.7387 (ttt90) REVERT: V 1 MET cc_start: 0.7175 (ttm) cc_final: 0.6628 (ttp) REVERT: V 36 LEU cc_start: 0.9252 (OUTLIER) cc_final: 0.9018 (tm) REVERT: V 70 VAL cc_start: 0.8912 (p) cc_final: 0.8678 (t) REVERT: V 71 THR cc_start: 0.8372 (t) cc_final: 0.7933 (p) REVERT: V 84 GLU cc_start: 0.6544 (mm-30) cc_final: 0.6079 (tm-30) REVERT: V 94 LEU cc_start: 0.9421 (mt) cc_final: 0.9216 (mt) REVERT: V 131 GLU cc_start: 0.7873 (tp30) cc_final: 0.7672 (mm-30) REVERT: V 144 GLU cc_start: 0.8098 (pm20) cc_final: 0.7670 (tm-30) REVERT: V 153 LEU cc_start: 0.8626 (mt) cc_final: 0.8421 (mt) REVERT: V 162 PHE cc_start: 0.7868 (m-10) cc_final: 0.7607 (m-10) REVERT: W 1 MET cc_start: 0.7223 (ttm) cc_final: 0.6799 (ttp) REVERT: W 36 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8941 (tm) REVERT: W 70 VAL cc_start: 0.8830 (p) cc_final: 0.8600 (t) REVERT: W 71 THR cc_start: 0.8463 (t) cc_final: 0.8089 (p) REVERT: X 1 MET cc_start: 0.7116 (ttm) cc_final: 0.6640 (ttp) REVERT: X 36 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.9062 (tm) REVERT: X 163 ARG cc_start: 0.8005 (tmt170) cc_final: 0.7653 (ttt90) outliers start: 266 outliers final: 138 residues processed: 1841 average time/residue: 0.6816 time to fit residues: 2113.3548 Evaluate side-chains 1571 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1409 time to evaluate : 5.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 PHE Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 569 ASP Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 402 ASN Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 569 ASP Chi-restraints excluded: chain C residue 38 PHE Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 569 ASP Chi-restraints excluded: chain D residue 38 PHE Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 402 ASN Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 569 ASP Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 569 ASP Chi-restraints excluded: chain F residue 38 PHE Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 569 ASP Chi-restraints excluded: chain G residue 38 PHE Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 402 ASN Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 569 ASP Chi-restraints excluded: chain I residue 38 PHE Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 569 ASP Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 569 ASP Chi-restraints excluded: chain L residue 38 PHE Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 569 ASP Chi-restraints excluded: chain M residue 36 LEU Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 36 LEU Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 36 LEU Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 36 LEU Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 88 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 125 SER Chi-restraints excluded: chain Q residue 152 GLU Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 36 LEU Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 88 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 125 SER Chi-restraints excluded: chain T residue 152 GLU Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 36 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 152 GLU Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 36 LEU Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 125 SER Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 36 LEU Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 152 GLU Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 36 LEU Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 88 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 423 optimal weight: 20.0000 chunk 236 optimal weight: 10.0000 chunk 634 optimal weight: 2.9990 chunk 519 optimal weight: 6.9990 chunk 210 optimal weight: 0.8980 chunk 764 optimal weight: 3.9990 chunk 825 optimal weight: 3.9990 chunk 680 optimal weight: 7.9990 chunk 757 optimal weight: 10.0000 chunk 260 optimal weight: 10.0000 chunk 613 optimal weight: 9.9990 overall best weight: 3.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 306 ASN C 306 ASN ** C 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 542 GLN D 320 ASN D 414 GLN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 306 ASN ** F 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 542 GLN ** G 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 306 ASN ** I 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 542 GLN J 320 ASN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 306 ASN L 306 ASN ** L 320 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 542 GLN M 64 GLN N 124 ASN ** Q 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 64 GLN S 13 GLN ** S 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 13 GLN X 13 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 124 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8209 moved from start: 0.2652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 69432 Z= 0.309 Angle : 0.701 14.541 93864 Z= 0.350 Chirality : 0.045 0.161 9948 Planarity : 0.005 0.051 12564 Dihedral : 6.261 55.836 9512 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.49 % Favored : 90.51 % Rotamer: Outliers : 5.03 % Allowed : 14.29 % Favored : 80.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -4.79 (0.07), residues: 8412 helix: -3.52 (0.07), residues: 3300 sheet: -0.90 (0.25), residues: 384 loop : -3.23 (0.07), residues: 4728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B 244 HIS 0.005 0.002 HIS E 303 PHE 0.020 0.002 PHE K 38 TYR 0.019 0.002 TYR S 61 ARG 0.006 0.001 ARG L 146 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1801 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 354 poor density : 1447 time to evaluate : 5.684 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8790 (tt) REVERT: A 314 ASN cc_start: 0.8636 (t0) cc_final: 0.8321 (t0) REVERT: A 394 MET cc_start: 0.7691 (ppp) cc_final: 0.7004 (tpt) REVERT: A 418 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.8034 (mpt180) REVERT: A 480 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7355 (p0) REVERT: A 484 ASP cc_start: 0.8113 (t70) cc_final: 0.7907 (t70) REVERT: A 514 PHE cc_start: 0.6490 (OUTLIER) cc_final: 0.5941 (m-10) REVERT: A 550 MET cc_start: 0.6764 (ptt) cc_final: 0.6068 (mtt) REVERT: B 29 LYS cc_start: 0.8834 (mtpm) cc_final: 0.8378 (mtpp) REVERT: B 302 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8739 (tt) REVERT: B 319 TYR cc_start: 0.7849 (m-10) cc_final: 0.7621 (m-10) REVERT: B 394 MET cc_start: 0.7838 (ppp) cc_final: 0.7002 (tpp) REVERT: B 550 MET cc_start: 0.6659 (ptt) cc_final: 0.6120 (mtt) REVERT: C 120 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9248 (tp) REVERT: C 314 ASN cc_start: 0.8583 (t0) cc_final: 0.8370 (t0) REVERT: C 394 MET cc_start: 0.7695 (ppp) cc_final: 0.7375 (tpt) REVERT: C 440 PHE cc_start: 0.7547 (m-10) cc_final: 0.7272 (m-80) REVERT: C 480 ASP cc_start: 0.8048 (OUTLIER) cc_final: 0.7455 (p0) REVERT: C 484 ASP cc_start: 0.8160 (t70) cc_final: 0.7644 (t0) REVERT: C 494 GLN cc_start: 0.8553 (tt0) cc_final: 0.8118 (tt0) REVERT: C 514 PHE cc_start: 0.6526 (OUTLIER) cc_final: 0.6261 (m-10) REVERT: C 550 MET cc_start: 0.6697 (ptt) cc_final: 0.6041 (mtt) REVERT: D 302 LEU cc_start: 0.9017 (OUTLIER) cc_final: 0.8654 (tt) REVERT: D 394 MET cc_start: 0.7711 (ppp) cc_final: 0.7007 (tpt) REVERT: D 480 ASP cc_start: 0.7960 (OUTLIER) cc_final: 0.7382 (p0) REVERT: D 484 ASP cc_start: 0.8089 (t70) cc_final: 0.7884 (t70) REVERT: D 514 PHE cc_start: 0.6456 (OUTLIER) cc_final: 0.5921 (m-10) REVERT: D 550 MET cc_start: 0.6776 (ptt) cc_final: 0.6061 (mtt) REVERT: E 29 LYS cc_start: 0.8840 (mtpm) cc_final: 0.8386 (mtpp) REVERT: E 141 GLU cc_start: 0.7669 (tp30) cc_final: 0.7109 (tt0) REVERT: E 394 MET cc_start: 0.7837 (ppp) cc_final: 0.7005 (tpp) REVERT: E 550 MET cc_start: 0.6549 (ptt) cc_final: 0.5981 (mtt) REVERT: F 120 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9235 (tp) REVERT: F 394 MET cc_start: 0.7677 (ppp) cc_final: 0.7383 (tpt) REVERT: F 440 PHE cc_start: 0.7569 (m-10) cc_final: 0.7288 (m-80) REVERT: F 480 ASP cc_start: 0.8050 (OUTLIER) cc_final: 0.7472 (p0) REVERT: F 484 ASP cc_start: 0.8181 (t70) cc_final: 0.7678 (t0) REVERT: F 494 GLN cc_start: 0.8503 (tt0) cc_final: 0.8059 (tt0) REVERT: F 514 PHE cc_start: 0.6493 (OUTLIER) cc_final: 0.6223 (m-10) REVERT: F 550 MET cc_start: 0.6722 (ptt) cc_final: 0.5914 (mtt) REVERT: G 302 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8768 (tt) REVERT: G 394 MET cc_start: 0.7682 (ppp) cc_final: 0.6990 (tpt) REVERT: G 418 ARG cc_start: 0.8775 (OUTLIER) cc_final: 0.8038 (mpt180) REVERT: G 480 ASP cc_start: 0.7979 (OUTLIER) cc_final: 0.7389 (p0) REVERT: G 514 PHE cc_start: 0.6484 (OUTLIER) cc_final: 0.5924 (m-10) REVERT: G 550 MET cc_start: 0.6795 (ptt) cc_final: 0.6042 (mtt) REVERT: H 29 LYS cc_start: 0.8840 (mtpm) cc_final: 0.8382 (mtpp) REVERT: H 141 GLU cc_start: 0.7665 (tp30) cc_final: 0.7114 (tt0) REVERT: H 302 LEU cc_start: 0.8978 (OUTLIER) cc_final: 0.8733 (tt) REVERT: H 394 MET cc_start: 0.7834 (ppp) cc_final: 0.7015 (tpp) REVERT: H 433 ASP cc_start: 0.7756 (OUTLIER) cc_final: 0.7265 (t0) REVERT: H 550 MET cc_start: 0.6635 (ptt) cc_final: 0.6093 (mtt) REVERT: I 120 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9225 (tp) REVERT: I 394 MET cc_start: 0.7693 (ppp) cc_final: 0.7374 (tpt) REVERT: I 440 PHE cc_start: 0.7536 (m-10) cc_final: 0.7243 (m-80) REVERT: I 480 ASP cc_start: 0.8065 (OUTLIER) cc_final: 0.7492 (p0) REVERT: I 484 ASP cc_start: 0.8132 (t70) cc_final: 0.7625 (t0) REVERT: I 514 PHE cc_start: 0.6464 (OUTLIER) cc_final: 0.6214 (m-10) REVERT: I 550 MET cc_start: 0.6673 (ptt) cc_final: 0.6030 (mtt) REVERT: J 302 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8777 (tt) REVERT: J 394 MET cc_start: 0.7674 (ppp) cc_final: 0.6965 (tpt) REVERT: J 418 ARG cc_start: 0.8777 (OUTLIER) cc_final: 0.8034 (mpt180) REVERT: J 480 ASP cc_start: 0.7894 (OUTLIER) cc_final: 0.7297 (p0) REVERT: J 484 ASP cc_start: 0.8173 (t70) cc_final: 0.7803 (t0) REVERT: J 514 PHE cc_start: 0.6512 (OUTLIER) cc_final: 0.5967 (m-10) REVERT: J 550 MET cc_start: 0.6745 (ptt) cc_final: 0.5980 (mtt) REVERT: K 29 LYS cc_start: 0.8844 (mtpm) cc_final: 0.8386 (mtpp) REVERT: K 141 GLU cc_start: 0.7678 (tp30) cc_final: 0.7142 (tt0) REVERT: K 302 LEU cc_start: 0.8980 (OUTLIER) cc_final: 0.8739 (tt) REVERT: K 394 MET cc_start: 0.7823 (ppp) cc_final: 0.7001 (tpp) REVERT: K 550 MET cc_start: 0.6560 (ptt) cc_final: 0.6025 (mtt) REVERT: L 120 LEU cc_start: 0.9473 (OUTLIER) cc_final: 0.9224 (tp) REVERT: L 394 MET cc_start: 0.7690 (ppp) cc_final: 0.7381 (tpt) REVERT: L 440 PHE cc_start: 0.7569 (m-10) cc_final: 0.7281 (m-80) REVERT: L 480 ASP cc_start: 0.8069 (OUTLIER) cc_final: 0.7494 (p0) REVERT: L 484 ASP cc_start: 0.8186 (t70) cc_final: 0.7681 (t0) REVERT: L 494 GLN cc_start: 0.8501 (tt0) cc_final: 0.8065 (tt0) REVERT: L 550 MET cc_start: 0.6691 (ptt) cc_final: 0.5987 (mtt) REVERT: M 1 MET cc_start: 0.7235 (ttm) cc_final: 0.6648 (ttp) REVERT: N 1 MET cc_start: 0.7022 (ttm) cc_final: 0.6383 (ttp) REVERT: N 36 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8864 (tm) REVERT: N 70 VAL cc_start: 0.9095 (p) cc_final: 0.8848 (t) REVERT: N 71 THR cc_start: 0.8718 (t) cc_final: 0.8267 (p) REVERT: N 106 GLU cc_start: 0.7299 (mp0) cc_final: 0.7058 (mp0) REVERT: N 163 ARG cc_start: 0.8622 (tpt90) cc_final: 0.8386 (tmt-80) REVERT: O 1 MET cc_start: 0.7114 (ttm) cc_final: 0.6623 (ttp) REVERT: O 70 VAL cc_start: 0.9114 (p) cc_final: 0.8885 (t) REVERT: O 71 THR cc_start: 0.8536 (t) cc_final: 0.8176 (p) REVERT: P 1 MET cc_start: 0.7253 (ttm) cc_final: 0.6683 (ttp) REVERT: P 71 THR cc_start: 0.8371 (t) cc_final: 0.8095 (p) REVERT: Q 1 MET cc_start: 0.7081 (ttm) cc_final: 0.6428 (ttp) REVERT: Q 70 VAL cc_start: 0.9057 (p) cc_final: 0.8843 (t) REVERT: Q 71 THR cc_start: 0.8676 (t) cc_final: 0.8219 (p) REVERT: Q 106 GLU cc_start: 0.7186 (mp0) cc_final: 0.6978 (mp0) REVERT: Q 163 ARG cc_start: 0.7845 (tmt170) cc_final: 0.7621 (ttt90) REVERT: R 1 MET cc_start: 0.7069 (ttm) cc_final: 0.6600 (ttp) REVERT: R 71 THR cc_start: 0.8511 (t) cc_final: 0.7987 (p) REVERT: R 106 GLU cc_start: 0.7140 (mp0) cc_final: 0.6928 (mp0) REVERT: S 1 MET cc_start: 0.6948 (ttm) cc_final: 0.6605 (ttp) REVERT: S 56 TYR cc_start: 0.8107 (t80) cc_final: 0.7818 (t80) REVERT: S 70 VAL cc_start: 0.8965 (p) cc_final: 0.8764 (t) REVERT: S 71 THR cc_start: 0.8460 (t) cc_final: 0.8121 (p) REVERT: T 1 MET cc_start: 0.7236 (ttm) cc_final: 0.6612 (ttp) REVERT: U 1 MET cc_start: 0.7095 (ttm) cc_final: 0.6455 (ttp) REVERT: U 71 THR cc_start: 0.8533 (t) cc_final: 0.8025 (p) REVERT: U 106 GLU cc_start: 0.7269 (mp0) cc_final: 0.7024 (mp0) REVERT: V 1 MET cc_start: 0.7093 (ttm) cc_final: 0.6629 (ttp) REVERT: V 70 VAL cc_start: 0.9089 (p) cc_final: 0.8867 (t) REVERT: V 71 THR cc_start: 0.8498 (t) cc_final: 0.8139 (p) REVERT: V 94 LEU cc_start: 0.9485 (mt) cc_final: 0.9240 (mt) REVERT: W 1 MET cc_start: 0.7129 (ttm) cc_final: 0.6568 (ttp) REVERT: W 70 VAL cc_start: 0.9044 (p) cc_final: 0.8824 (t) REVERT: W 71 THR cc_start: 0.8663 (t) cc_final: 0.8205 (p) REVERT: W 106 GLU cc_start: 0.7235 (mp0) cc_final: 0.6959 (mp0) REVERT: X 1 MET cc_start: 0.7168 (ttm) cc_final: 0.6540 (ttp) outliers start: 354 outliers final: 231 residues processed: 1722 average time/residue: 0.6290 time to fit residues: 1853.5803 Evaluate side-chains 1605 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1343 time to evaluate : 5.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 PHE Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 PHE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 418 ARG Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 491 ASN Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 569 ASP Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 96 ASP Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 151 PHE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 569 ASP Chi-restraints excluded: chain B residue 570 THR Chi-restraints excluded: chain C residue 38 PHE Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 PHE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 480 ASP Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain C residue 569 ASP Chi-restraints excluded: chain C residue 570 THR Chi-restraints excluded: chain D residue 38 PHE Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 151 PHE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 491 ASN Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 569 ASP Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 151 PHE Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain E residue 569 ASP Chi-restraints excluded: chain E residue 570 THR Chi-restraints excluded: chain F residue 38 PHE Chi-restraints excluded: chain F residue 76 GLU Chi-restraints excluded: chain F residue 99 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 151 PHE Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain F residue 569 ASP Chi-restraints excluded: chain F residue 570 THR Chi-restraints excluded: chain G residue 38 PHE Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 151 PHE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 474 LEU Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 491 ASN Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 99 THR Chi-restraints excluded: chain H residue 142 ILE Chi-restraints excluded: chain H residue 151 PHE Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 433 ASP Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain H residue 569 ASP Chi-restraints excluded: chain H residue 570 THR Chi-restraints excluded: chain I residue 38 PHE Chi-restraints excluded: chain I residue 76 GLU Chi-restraints excluded: chain I residue 99 THR Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 151 PHE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain I residue 570 THR Chi-restraints excluded: chain J residue 38 PHE Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 151 PHE Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain J residue 569 ASP Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 151 PHE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 569 ASP Chi-restraints excluded: chain K residue 570 THR Chi-restraints excluded: chain L residue 38 PHE Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 99 THR Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 569 ASP Chi-restraints excluded: chain L residue 570 THR Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 168 ILE Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 36 LEU Chi-restraints excluded: chain N residue 43 MET Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 168 ILE Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 88 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 88 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 125 SER Chi-restraints excluded: chain T residue 168 ILE Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 88 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 168 ILE Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 755 optimal weight: 6.9990 chunk 574 optimal weight: 1.9990 chunk 396 optimal weight: 10.0000 chunk 84 optimal weight: 10.0000 chunk 364 optimal weight: 10.0000 chunk 513 optimal weight: 9.9990 chunk 766 optimal weight: 2.9990 chunk 811 optimal weight: 0.8980 chunk 400 optimal weight: 8.9990 chunk 726 optimal weight: 10.0000 chunk 218 optimal weight: 4.9990 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 66 ASN N 124 ASN Q 13 GLN Q 66 ASN S 80 GLN S 108 HIS X 124 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8214 moved from start: 0.2970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 69432 Z= 0.288 Angle : 0.669 13.327 93864 Z= 0.334 Chirality : 0.045 0.160 9948 Planarity : 0.005 0.051 12564 Dihedral : 5.999 55.334 9512 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 7.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.46 % Favored : 91.54 % Rotamer: Outliers : 6.44 % Allowed : 15.49 % Favored : 78.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -4.47 (0.08), residues: 8412 helix: -3.14 (0.08), residues: 3288 sheet: -1.29 (0.21), residues: 528 loop : -3.12 (0.07), residues: 4596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 244 HIS 0.005 0.001 HIS T 108 PHE 0.018 0.002 PHE K 38 TYR 0.020 0.001 TYR V 61 ARG 0.006 0.000 ARG K 146 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1848 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 453 poor density : 1395 time to evaluate : 5.659 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 302 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8814 (tt) REVERT: A 314 ASN cc_start: 0.8582 (t0) cc_final: 0.8293 (t0) REVERT: A 394 MET cc_start: 0.7716 (ppp) cc_final: 0.6898 (tpt) REVERT: A 418 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.7942 (mpt180) REVERT: A 480 ASP cc_start: 0.7981 (OUTLIER) cc_final: 0.7244 (p0) REVERT: A 484 ASP cc_start: 0.8147 (t70) cc_final: 0.7756 (t0) REVERT: A 514 PHE cc_start: 0.6642 (OUTLIER) cc_final: 0.6239 (m-10) REVERT: A 550 MET cc_start: 0.6820 (ptt) cc_final: 0.5983 (mtt) REVERT: B 302 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8764 (tt) REVERT: B 394 MET cc_start: 0.7801 (ppp) cc_final: 0.6957 (tpp) REVERT: B 418 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.6909 (mpt180) REVERT: B 550 MET cc_start: 0.6537 (ptt) cc_final: 0.5937 (mtt) REVERT: C 120 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9215 (tp) REVERT: C 230 MET cc_start: 0.8423 (tpt) cc_final: 0.7979 (ttt) REVERT: C 394 MET cc_start: 0.7739 (ppp) cc_final: 0.7302 (tpt) REVERT: C 433 ASP cc_start: 0.7159 (OUTLIER) cc_final: 0.6027 (t0) REVERT: C 440 PHE cc_start: 0.7667 (m-10) cc_final: 0.7395 (m-80) REVERT: C 484 ASP cc_start: 0.8073 (t70) cc_final: 0.7678 (t0) REVERT: C 494 GLN cc_start: 0.8525 (tt0) cc_final: 0.8096 (tt0) REVERT: C 514 PHE cc_start: 0.6609 (OUTLIER) cc_final: 0.6365 (m-10) REVERT: C 550 MET cc_start: 0.6699 (ptt) cc_final: 0.5767 (mtt) REVERT: C 581 MET cc_start: 0.6990 (ttm) cc_final: 0.6718 (ttm) REVERT: D 302 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8716 (tt) REVERT: D 314 ASN cc_start: 0.8610 (t0) cc_final: 0.8326 (t0) REVERT: D 394 MET cc_start: 0.7711 (ppp) cc_final: 0.6991 (tpt) REVERT: D 418 ARG cc_start: 0.8818 (OUTLIER) cc_final: 0.8104 (mpt180) REVERT: D 480 ASP cc_start: 0.8050 (OUTLIER) cc_final: 0.7328 (p0) REVERT: D 484 ASP cc_start: 0.8131 (t70) cc_final: 0.7736 (t0) REVERT: D 514 PHE cc_start: 0.6629 (OUTLIER) cc_final: 0.6154 (m-10) REVERT: D 550 MET cc_start: 0.6821 (ptt) cc_final: 0.5851 (mtt) REVERT: E 141 GLU cc_start: 0.7742 (tp30) cc_final: 0.7170 (tt0) REVERT: E 394 MET cc_start: 0.7791 (ppp) cc_final: 0.6970 (tpp) REVERT: E 418 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.6859 (mpt180) REVERT: E 550 MET cc_start: 0.6509 (ptt) cc_final: 0.5937 (mtt) REVERT: F 120 LEU cc_start: 0.9480 (OUTLIER) cc_final: 0.9215 (tp) REVERT: F 230 MET cc_start: 0.8432 (tpt) cc_final: 0.7976 (ttt) REVERT: F 394 MET cc_start: 0.7739 (ppp) cc_final: 0.7294 (tpt) REVERT: F 433 ASP cc_start: 0.7146 (OUTLIER) cc_final: 0.6002 (t0) REVERT: F 440 PHE cc_start: 0.7693 (m-10) cc_final: 0.7409 (m-80) REVERT: F 480 ASP cc_start: 0.8137 (OUTLIER) cc_final: 0.7555 (p0) REVERT: F 484 ASP cc_start: 0.8094 (t70) cc_final: 0.7712 (t0) REVERT: F 494 GLN cc_start: 0.8512 (tt0) cc_final: 0.8071 (tt0) REVERT: F 514 PHE cc_start: 0.6552 (OUTLIER) cc_final: 0.6310 (m-10) REVERT: F 550 MET cc_start: 0.6746 (ptt) cc_final: 0.5825 (mtt) REVERT: G 302 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8832 (tt) REVERT: G 394 MET cc_start: 0.7705 (ppp) cc_final: 0.7000 (tpt) REVERT: G 418 ARG cc_start: 0.8798 (OUTLIER) cc_final: 0.7983 (mpt180) REVERT: G 480 ASP cc_start: 0.8097 (OUTLIER) cc_final: 0.7368 (p0) REVERT: G 514 PHE cc_start: 0.6651 (OUTLIER) cc_final: 0.6203 (m-10) REVERT: G 550 MET cc_start: 0.6819 (ptt) cc_final: 0.6015 (mtt) REVERT: H 141 GLU cc_start: 0.7729 (tp30) cc_final: 0.7166 (tt0) REVERT: H 302 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8752 (tt) REVERT: H 394 MET cc_start: 0.7789 (ppp) cc_final: 0.6973 (tpp) REVERT: H 418 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.6827 (mpt180) REVERT: H 550 MET cc_start: 0.6539 (ptt) cc_final: 0.5923 (mtt) REVERT: I 120 LEU cc_start: 0.9472 (OUTLIER) cc_final: 0.9206 (tp) REVERT: I 230 MET cc_start: 0.8431 (tpt) cc_final: 0.7980 (ttt) REVERT: I 394 MET cc_start: 0.7754 (ppp) cc_final: 0.7140 (tpt) REVERT: I 433 ASP cc_start: 0.7464 (OUTLIER) cc_final: 0.6308 (t0) REVERT: I 440 PHE cc_start: 0.7577 (m-10) cc_final: 0.7300 (m-80) REVERT: I 484 ASP cc_start: 0.8059 (t70) cc_final: 0.7691 (t0) REVERT: I 514 PHE cc_start: 0.6634 (OUTLIER) cc_final: 0.6422 (m-10) REVERT: I 550 MET cc_start: 0.6745 (ptt) cc_final: 0.5836 (mtt) REVERT: J 302 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8842 (tt) REVERT: J 314 ASN cc_start: 0.8562 (t0) cc_final: 0.8276 (t0) REVERT: J 394 MET cc_start: 0.7682 (ppp) cc_final: 0.6972 (tpt) REVERT: J 418 ARG cc_start: 0.8799 (OUTLIER) cc_final: 0.7981 (mpt180) REVERT: J 480 ASP cc_start: 0.8019 (OUTLIER) cc_final: 0.7291 (p0) REVERT: J 484 ASP cc_start: 0.8142 (t70) cc_final: 0.7746 (t0) REVERT: J 514 PHE cc_start: 0.6654 (OUTLIER) cc_final: 0.6187 (m-10) REVERT: J 550 MET cc_start: 0.6808 (ptt) cc_final: 0.5985 (mtt) REVERT: K 141 GLU cc_start: 0.7751 (tp30) cc_final: 0.7212 (tt0) REVERT: K 302 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8770 (tt) REVERT: K 394 MET cc_start: 0.7835 (ppp) cc_final: 0.6976 (tpp) REVERT: K 418 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.6853 (mpt180) REVERT: K 550 MET cc_start: 0.6526 (ptt) cc_final: 0.5929 (mtt) REVERT: L 120 LEU cc_start: 0.9469 (OUTLIER) cc_final: 0.9210 (tp) REVERT: L 230 MET cc_start: 0.8414 (tpt) cc_final: 0.7976 (ttt) REVERT: L 394 MET cc_start: 0.7745 (ppp) cc_final: 0.7300 (tpt) REVERT: L 433 ASP cc_start: 0.7483 (OUTLIER) cc_final: 0.6672 (t0) REVERT: L 440 PHE cc_start: 0.7617 (m-10) cc_final: 0.7347 (m-80) REVERT: L 484 ASP cc_start: 0.8082 (t70) cc_final: 0.7702 (t0) REVERT: L 494 GLN cc_start: 0.8509 (tt0) cc_final: 0.8067 (tt0) REVERT: L 550 MET cc_start: 0.6731 (ptt) cc_final: 0.5848 (mtt) REVERT: M 1 MET cc_start: 0.7259 (ttm) cc_final: 0.6646 (ttp) REVERT: M 129 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.7967 (pp) REVERT: N 1 MET cc_start: 0.6992 (ttm) cc_final: 0.6346 (ttp) REVERT: N 36 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8881 (tm) REVERT: N 70 VAL cc_start: 0.9119 (p) cc_final: 0.8855 (t) REVERT: N 71 THR cc_start: 0.8750 (t) cc_final: 0.8276 (p) REVERT: O 1 MET cc_start: 0.7126 (ttm) cc_final: 0.6743 (ttp) REVERT: O 70 VAL cc_start: 0.9100 (p) cc_final: 0.8895 (t) REVERT: O 71 THR cc_start: 0.8495 (t) cc_final: 0.8116 (p) REVERT: P 1 MET cc_start: 0.7122 (ttm) cc_final: 0.6612 (ttp) REVERT: P 71 THR cc_start: 0.8348 (t) cc_final: 0.8073 (p) REVERT: P 129 LEU cc_start: 0.8517 (OUTLIER) cc_final: 0.7996 (pp) REVERT: Q 1 MET cc_start: 0.7061 (ttm) cc_final: 0.6482 (ttp) REVERT: Q 70 VAL cc_start: 0.9140 (p) cc_final: 0.8915 (t) REVERT: Q 71 THR cc_start: 0.8658 (t) cc_final: 0.8180 (p) REVERT: Q 144 GLU cc_start: 0.8224 (pm20) cc_final: 0.7804 (pt0) REVERT: R 1 MET cc_start: 0.7080 (ttm) cc_final: 0.6712 (ttp) REVERT: R 71 THR cc_start: 0.8440 (t) cc_final: 0.7929 (p) REVERT: R 80 GLN cc_start: 0.8754 (mm110) cc_final: 0.8492 (mm110) REVERT: R 106 GLU cc_start: 0.7067 (mp0) cc_final: 0.6839 (mp0) REVERT: R 144 GLU cc_start: 0.8351 (pm20) cc_final: 0.8065 (pm20) REVERT: S 1 MET cc_start: 0.6994 (ttm) cc_final: 0.6579 (ttp) REVERT: S 56 TYR cc_start: 0.8106 (t80) cc_final: 0.7740 (t80) REVERT: S 71 THR cc_start: 0.8439 (t) cc_final: 0.8078 (p) REVERT: S 84 GLU cc_start: 0.6861 (tp30) cc_final: 0.6638 (tm-30) REVERT: T 1 MET cc_start: 0.7152 (ttm) cc_final: 0.6587 (ttp) REVERT: T 129 LEU cc_start: 0.8477 (OUTLIER) cc_final: 0.7953 (pp) REVERT: U 1 MET cc_start: 0.7056 (ttm) cc_final: 0.6471 (ttp) REVERT: U 71 THR cc_start: 0.8506 (t) cc_final: 0.8011 (p) REVERT: U 106 GLU cc_start: 0.7274 (mp0) cc_final: 0.7053 (mp0) REVERT: V 1 MET cc_start: 0.7115 (ttm) cc_final: 0.6657 (ttp) REVERT: V 71 THR cc_start: 0.8502 (t) cc_final: 0.8140 (p) REVERT: V 80 GLN cc_start: 0.8772 (mm110) cc_final: 0.8571 (mm110) REVERT: W 1 MET cc_start: 0.7076 (ttm) cc_final: 0.6538 (ttp) REVERT: W 70 VAL cc_start: 0.9108 (p) cc_final: 0.8875 (t) REVERT: W 71 THR cc_start: 0.8671 (t) cc_final: 0.8188 (p) REVERT: W 106 GLU cc_start: 0.7270 (mp0) cc_final: 0.7025 (mp0) REVERT: X 1 MET cc_start: 0.7266 (ttm) cc_final: 0.6651 (ttp) REVERT: X 129 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.7988 (pp) outliers start: 453 outliers final: 321 residues processed: 1730 average time/residue: 0.6162 time to fit residues: 1833.4764 Evaluate side-chains 1686 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 1325 time to evaluate : 5.603 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 PHE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 418 ARG Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 491 ASN Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 530 ILE Chi-restraints excluded: chain A residue 566 THR Chi-restraints excluded: chain A residue 569 ASP Chi-restraints excluded: chain A residue 573 LEU Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 151 PHE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 277 GLU Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 402 ASN Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 566 THR Chi-restraints excluded: chain B residue 569 ASP Chi-restraints excluded: chain B residue 570 THR Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 PHE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 367 ILE Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 433 ASP Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain C residue 530 ILE Chi-restraints excluded: chain C residue 566 THR Chi-restraints excluded: chain C residue 569 ASP Chi-restraints excluded: chain C residue 570 THR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 96 ASP Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 151 PHE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 232 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 491 ASN Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 530 ILE Chi-restraints excluded: chain D residue 566 THR Chi-restraints excluded: chain D residue 569 ASP Chi-restraints excluded: chain D residue 573 LEU Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain E residue 96 ASP Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 151 PHE Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 395 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain E residue 566 THR Chi-restraints excluded: chain E residue 569 ASP Chi-restraints excluded: chain F residue 99 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 151 PHE Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 257 LEU Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 395 VAL Chi-restraints excluded: chain F residue 433 ASP Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain F residue 530 ILE Chi-restraints excluded: chain F residue 566 THR Chi-restraints excluded: chain F residue 569 ASP Chi-restraints excluded: chain F residue 570 THR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 134 VAL Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 151 PHE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 232 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 395 VAL Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 474 LEU Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 491 ASN Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 530 ILE Chi-restraints excluded: chain G residue 566 THR Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain G residue 570 THR Chi-restraints excluded: chain G residue 573 LEU Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain H residue 99 THR Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 VAL Chi-restraints excluded: chain H residue 142 ILE Chi-restraints excluded: chain H residue 151 PHE Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 277 GLU Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 395 VAL Chi-restraints excluded: chain H residue 402 ASN Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 433 ASP Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain H residue 566 THR Chi-restraints excluded: chain H residue 569 ASP Chi-restraints excluded: chain H residue 570 THR Chi-restraints excluded: chain I residue 99 THR Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 151 PHE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 367 ILE Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 395 VAL Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 566 THR Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain I residue 570 THR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 151 PHE Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 232 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 491 ASN Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain J residue 530 ILE Chi-restraints excluded: chain J residue 566 THR Chi-restraints excluded: chain J residue 569 ASP Chi-restraints excluded: chain J residue 573 LEU Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 99 THR Chi-restraints excluded: chain K residue 131 ILE Chi-restraints excluded: chain K residue 134 VAL Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 151 PHE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 277 GLU Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 566 THR Chi-restraints excluded: chain K residue 569 ASP Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 99 THR Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 367 ILE Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 433 ASP Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 530 ILE Chi-restraints excluded: chain L residue 566 THR Chi-restraints excluded: chain L residue 569 ASP Chi-restraints excluded: chain L residue 570 THR Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 43 MET Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 168 ILE Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 36 LEU Chi-restraints excluded: chain N residue 43 MET Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain N residue 125 SER Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 49 LEU Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 43 MET Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 129 LEU Chi-restraints excluded: chain P residue 168 ILE Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 43 MET Chi-restraints excluded: chain Q residue 49 LEU Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 88 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 160 ARG Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 49 LEU Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 49 LEU Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 88 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 43 MET Chi-restraints excluded: chain T residue 69 ILE Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 125 SER Chi-restraints excluded: chain T residue 129 LEU Chi-restraints excluded: chain T residue 168 ILE Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 49 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 43 MET Chi-restraints excluded: chain V residue 49 LEU Chi-restraints excluded: chain V residue 69 ILE Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 43 MET Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 49 LEU Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 88 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 129 LEU Chi-restraints excluded: chain X residue 168 ILE Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 676 optimal weight: 9.9990 chunk 460 optimal weight: 6.9990 chunk 11 optimal weight: 0.9980 chunk 604 optimal weight: 0.3980 chunk 335 optimal weight: 8.9990 chunk 692 optimal weight: 0.0470 chunk 561 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 414 optimal weight: 20.0000 chunk 728 optimal weight: 9.9990 chunk 204 optimal weight: 9.9990 overall best weight: 3.4882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 542 GLN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 542 GLN ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 542 GLN I 547 GLN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 542 GLN ** M 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 124 ASN ** P 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 124 ASN Q 66 ASN S 80 GLN T 124 ASN X 124 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.3129 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 69432 Z= 0.282 Angle : 0.668 12.912 93864 Z= 0.331 Chirality : 0.045 0.159 9948 Planarity : 0.005 0.049 12564 Dihedral : 5.815 55.594 9496 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 7.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.37 % Favored : 90.63 % Rotamer: Outliers : 6.85 % Allowed : 15.46 % Favored : 77.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -4.23 (0.08), residues: 8412 helix: -2.92 (0.08), residues: 3264 sheet: -1.43 (0.19), residues: 648 loop : -3.00 (0.08), residues: 4500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 244 HIS 0.004 0.001 HIS I 303 PHE 0.018 0.001 PHE K 38 TYR 0.018 0.001 TYR V 61 ARG 0.006 0.000 ARG H 146 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1878 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 482 poor density : 1396 time to evaluate : 6.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 37 TYR cc_start: 0.8608 (OUTLIER) cc_final: 0.7103 (t80) REVERT: A 141 GLU cc_start: 0.7819 (OUTLIER) cc_final: 0.7031 (tt0) REVERT: A 158 GLU cc_start: 0.7793 (tp30) cc_final: 0.7504 (tt0) REVERT: A 302 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8854 (tt) REVERT: A 314 ASN cc_start: 0.8557 (t0) cc_final: 0.8274 (t0) REVERT: A 394 MET cc_start: 0.7751 (ppp) cc_final: 0.6932 (tpt) REVERT: A 418 ARG cc_start: 0.8776 (OUTLIER) cc_final: 0.8199 (mpt180) REVERT: A 480 ASP cc_start: 0.8040 (OUTLIER) cc_final: 0.7265 (p0) REVERT: A 484 ASP cc_start: 0.8141 (t70) cc_final: 0.7720 (t0) REVERT: A 514 PHE cc_start: 0.6704 (OUTLIER) cc_final: 0.6355 (m-10) REVERT: A 550 MET cc_start: 0.6787 (ptt) cc_final: 0.5930 (mtt) REVERT: B 89 PRO cc_start: 0.9069 (Cg_endo) cc_final: 0.8816 (Cg_exo) REVERT: B 141 GLU cc_start: 0.7693 (OUTLIER) cc_final: 0.7174 (tt0) REVERT: B 230 MET cc_start: 0.8391 (tpt) cc_final: 0.8073 (ttt) REVERT: B 302 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8799 (tt) REVERT: B 351 ASN cc_start: 0.8057 (m110) cc_final: 0.7779 (m-40) REVERT: B 394 MET cc_start: 0.7758 (ppp) cc_final: 0.6815 (tpp) REVERT: B 418 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.7111 (mpt180) REVERT: B 550 MET cc_start: 0.6474 (ptt) cc_final: 0.5899 (mtt) REVERT: C 37 TYR cc_start: 0.8564 (OUTLIER) cc_final: 0.8022 (t80) REVERT: C 120 LEU cc_start: 0.9486 (OUTLIER) cc_final: 0.9221 (tp) REVERT: C 141 GLU cc_start: 0.7680 (OUTLIER) cc_final: 0.7142 (tt0) REVERT: C 394 MET cc_start: 0.7718 (ppp) cc_final: 0.7326 (tpt) REVERT: C 413 ARG cc_start: 0.8537 (ttm170) cc_final: 0.8246 (mtp85) REVERT: C 433 ASP cc_start: 0.7144 (OUTLIER) cc_final: 0.5968 (t0) REVERT: C 440 PHE cc_start: 0.7689 (m-10) cc_final: 0.7415 (m-80) REVERT: C 484 ASP cc_start: 0.8137 (t70) cc_final: 0.7485 (t70) REVERT: C 494 GLN cc_start: 0.8499 (tt0) cc_final: 0.8053 (tt0) REVERT: C 514 PHE cc_start: 0.6706 (OUTLIER) cc_final: 0.6423 (m-10) REVERT: C 550 MET cc_start: 0.6762 (ptt) cc_final: 0.5914 (mtt) REVERT: C 581 MET cc_start: 0.7028 (ttm) cc_final: 0.6747 (ttm) REVERT: D 37 TYR cc_start: 0.8593 (OUTLIER) cc_final: 0.7066 (t80) REVERT: D 141 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7015 (tt0) REVERT: D 302 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8757 (tt) REVERT: D 314 ASN cc_start: 0.8600 (t0) cc_final: 0.8315 (t0) REVERT: D 394 MET cc_start: 0.7755 (ppp) cc_final: 0.6936 (tpt) REVERT: D 418 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.8188 (mpt180) REVERT: D 480 ASP cc_start: 0.8036 (OUTLIER) cc_final: 0.7252 (p0) REVERT: D 484 ASP cc_start: 0.8127 (t70) cc_final: 0.7698 (t0) REVERT: D 514 PHE cc_start: 0.6713 (OUTLIER) cc_final: 0.6366 (m-10) REVERT: D 550 MET cc_start: 0.6465 (ptt) cc_final: 0.5872 (mtt) REVERT: E 141 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7200 (tt0) REVERT: E 230 MET cc_start: 0.8393 (tpt) cc_final: 0.8078 (ttt) REVERT: E 319 TYR cc_start: 0.7858 (m-10) cc_final: 0.7631 (m-10) REVERT: E 394 MET cc_start: 0.7751 (ppp) cc_final: 0.6811 (tpp) REVERT: E 418 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.7033 (mpt180) REVERT: E 550 MET cc_start: 0.6472 (ptt) cc_final: 0.5864 (mtt) REVERT: F 37 TYR cc_start: 0.8549 (OUTLIER) cc_final: 0.8011 (t80) REVERT: F 120 LEU cc_start: 0.9486 (OUTLIER) cc_final: 0.9232 (tp) REVERT: F 141 GLU cc_start: 0.7700 (OUTLIER) cc_final: 0.7198 (tt0) REVERT: F 394 MET cc_start: 0.7718 (ppp) cc_final: 0.7309 (tpt) REVERT: F 433 ASP cc_start: 0.7443 (OUTLIER) cc_final: 0.6286 (t0) REVERT: F 440 PHE cc_start: 0.7710 (m-10) cc_final: 0.7432 (m-80) REVERT: F 484 ASP cc_start: 0.8165 (t70) cc_final: 0.7597 (t0) REVERT: F 494 GLN cc_start: 0.8503 (tt0) cc_final: 0.8078 (tt0) REVERT: F 514 PHE cc_start: 0.6693 (OUTLIER) cc_final: 0.6410 (m-10) REVERT: F 550 MET cc_start: 0.6774 (ptt) cc_final: 0.5923 (mtt) REVERT: G 37 TYR cc_start: 0.8578 (OUTLIER) cc_final: 0.7068 (t80) REVERT: G 141 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7061 (tt0) REVERT: G 302 LEU cc_start: 0.9188 (OUTLIER) cc_final: 0.8871 (tt) REVERT: G 314 ASN cc_start: 0.8620 (t0) cc_final: 0.8343 (t0) REVERT: G 394 MET cc_start: 0.7734 (ppp) cc_final: 0.6933 (tpt) REVERT: G 480 ASP cc_start: 0.8073 (OUTLIER) cc_final: 0.7254 (p0) REVERT: G 514 PHE cc_start: 0.6725 (OUTLIER) cc_final: 0.6344 (m-10) REVERT: G 550 MET cc_start: 0.6783 (ptt) cc_final: 0.5921 (mtt) REVERT: H 89 PRO cc_start: 0.9080 (Cg_endo) cc_final: 0.8827 (Cg_exo) REVERT: H 141 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.7214 (tt0) REVERT: H 230 MET cc_start: 0.8397 (tpt) cc_final: 0.8073 (ttt) REVERT: H 302 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8780 (tt) REVERT: H 319 TYR cc_start: 0.7868 (m-10) cc_final: 0.7650 (m-10) REVERT: H 394 MET cc_start: 0.7750 (ppp) cc_final: 0.6822 (tpp) REVERT: H 418 ARG cc_start: 0.8627 (OUTLIER) cc_final: 0.7003 (mpt180) REVERT: H 547 GLN cc_start: 0.8171 (mt0) cc_final: 0.7954 (mt0) REVERT: H 550 MET cc_start: 0.6481 (ptt) cc_final: 0.5904 (mtt) REVERT: I 37 TYR cc_start: 0.8577 (OUTLIER) cc_final: 0.8043 (t80) REVERT: I 120 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9231 (tp) REVERT: I 141 GLU cc_start: 0.7652 (OUTLIER) cc_final: 0.7176 (tt0) REVERT: I 351 ASN cc_start: 0.8292 (m110) cc_final: 0.7858 (m-40) REVERT: I 394 MET cc_start: 0.7722 (ppp) cc_final: 0.7335 (tpt) REVERT: I 433 ASP cc_start: 0.7480 (OUTLIER) cc_final: 0.6321 (t0) REVERT: I 440 PHE cc_start: 0.7686 (m-10) cc_final: 0.7412 (m-80) REVERT: I 484 ASP cc_start: 0.8108 (t70) cc_final: 0.7445 (t70) REVERT: I 514 PHE cc_start: 0.6639 (OUTLIER) cc_final: 0.6374 (m-10) REVERT: I 550 MET cc_start: 0.6693 (ptt) cc_final: 0.5902 (mtt) REVERT: I 581 MET cc_start: 0.6813 (ttm) cc_final: 0.6551 (ttm) REVERT: J 37 TYR cc_start: 0.8590 (OUTLIER) cc_final: 0.7080 (t80) REVERT: J 141 GLU cc_start: 0.7740 (OUTLIER) cc_final: 0.7039 (tt0) REVERT: J 158 GLU cc_start: 0.7820 (tp30) cc_final: 0.7531 (tt0) REVERT: J 302 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8877 (tt) REVERT: J 314 ASN cc_start: 0.8587 (t0) cc_final: 0.8282 (t0) REVERT: J 394 MET cc_start: 0.7719 (ppp) cc_final: 0.6907 (tpt) REVERT: J 480 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7190 (p0) REVERT: J 484 ASP cc_start: 0.8135 (t70) cc_final: 0.7716 (t0) REVERT: J 514 PHE cc_start: 0.6699 (OUTLIER) cc_final: 0.6369 (m-10) REVERT: J 550 MET cc_start: 0.6784 (ptt) cc_final: 0.5942 (mtt) REVERT: K 141 GLU cc_start: 0.7694 (OUTLIER) cc_final: 0.7200 (tt0) REVERT: K 230 MET cc_start: 0.8403 (tpt) cc_final: 0.8090 (ttt) REVERT: K 302 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8798 (tt) REVERT: K 394 MET cc_start: 0.7747 (ppp) cc_final: 0.6821 (tpp) REVERT: K 418 ARG cc_start: 0.8676 (OUTLIER) cc_final: 0.7049 (mpt180) REVERT: K 550 MET cc_start: 0.6515 (ptt) cc_final: 0.5929 (mtt) REVERT: L 37 TYR cc_start: 0.8566 (OUTLIER) cc_final: 0.8020 (t80) REVERT: L 120 LEU cc_start: 0.9479 (OUTLIER) cc_final: 0.9214 (tp) REVERT: L 141 GLU cc_start: 0.7658 (OUTLIER) cc_final: 0.7164 (tt0) REVERT: L 177 GLU cc_start: 0.7989 (mt-10) cc_final: 0.7279 (tm-30) REVERT: L 351 ASN cc_start: 0.8300 (m110) cc_final: 0.7869 (m-40) REVERT: L 394 MET cc_start: 0.7694 (ppp) cc_final: 0.7286 (tpt) REVERT: L 413 ARG cc_start: 0.8534 (ttm170) cc_final: 0.8272 (mtp85) REVERT: L 440 PHE cc_start: 0.7704 (m-10) cc_final: 0.7425 (m-80) REVERT: L 484 ASP cc_start: 0.8149 (t70) cc_final: 0.7504 (t70) REVERT: L 494 GLN cc_start: 0.8496 (tt0) cc_final: 0.8058 (tt0) REVERT: L 550 MET cc_start: 0.6792 (ptt) cc_final: 0.5931 (mtt) REVERT: M 1 MET cc_start: 0.7209 (ttm) cc_final: 0.6470 (ttp) REVERT: M 129 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.7959 (pp) REVERT: N 1 MET cc_start: 0.6996 (ttm) cc_final: 0.6488 (ttp) REVERT: N 70 VAL cc_start: 0.9114 (p) cc_final: 0.8844 (t) REVERT: N 71 THR cc_start: 0.8732 (t) cc_final: 0.8275 (p) REVERT: N 163 ARG cc_start: 0.8447 (tpt90) cc_final: 0.8164 (tpt-90) REVERT: O 1 MET cc_start: 0.7097 (ttm) cc_final: 0.6722 (ttp) REVERT: O 70 VAL cc_start: 0.9115 (p) cc_final: 0.8913 (t) REVERT: O 71 THR cc_start: 0.8513 (t) cc_final: 0.8152 (p) REVERT: P 1 MET cc_start: 0.7106 (ttm) cc_final: 0.6548 (ttp) REVERT: P 71 THR cc_start: 0.8369 (t) cc_final: 0.8062 (p) REVERT: P 76 ILE cc_start: 0.8586 (mm) cc_final: 0.8380 (mm) REVERT: P 129 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.7960 (pp) REVERT: Q 1 MET cc_start: 0.6982 (ttm) cc_final: 0.6409 (ttp) REVERT: Q 70 VAL cc_start: 0.9142 (p) cc_final: 0.8903 (t) REVERT: Q 71 THR cc_start: 0.8667 (t) cc_final: 0.8195 (p) REVERT: R 1 MET cc_start: 0.7088 (ttm) cc_final: 0.6714 (ttp) REVERT: R 71 THR cc_start: 0.8462 (t) cc_final: 0.7931 (p) REVERT: R 80 GLN cc_start: 0.8705 (mm110) cc_final: 0.8452 (mm110) REVERT: S 1 MET cc_start: 0.6988 (ttm) cc_final: 0.6618 (ttp) REVERT: S 56 TYR cc_start: 0.8059 (t80) cc_final: 0.7659 (t80) REVERT: S 71 THR cc_start: 0.8450 (t) cc_final: 0.7848 (p) REVERT: T 1 MET cc_start: 0.7071 (ttm) cc_final: 0.6499 (ttp) REVERT: T 129 LEU cc_start: 0.8418 (OUTLIER) cc_final: 0.7867 (pp) REVERT: U 1 MET cc_start: 0.7023 (ttm) cc_final: 0.6423 (ttp) REVERT: U 71 THR cc_start: 0.8644 (t) cc_final: 0.8080 (p) REVERT: U 106 GLU cc_start: 0.7308 (mp0) cc_final: 0.7095 (mp0) REVERT: V 1 MET cc_start: 0.7059 (ttm) cc_final: 0.6698 (ttp) REVERT: V 71 THR cc_start: 0.8503 (t) cc_final: 0.7995 (p) REVERT: V 80 GLN cc_start: 0.8810 (mm110) cc_final: 0.8580 (mm110) REVERT: W 1 MET cc_start: 0.6999 (ttm) cc_final: 0.6373 (ttp) REVERT: W 70 VAL cc_start: 0.9121 (p) cc_final: 0.8881 (t) REVERT: W 71 THR cc_start: 0.8705 (t) cc_final: 0.8202 (p) REVERT: W 106 GLU cc_start: 0.7281 (mp0) cc_final: 0.7056 (mp0) REVERT: X 1 MET cc_start: 0.7198 (ttm) cc_final: 0.6659 (ttp) REVERT: X 129 LEU cc_start: 0.8505 (OUTLIER) cc_final: 0.7964 (pp) outliers start: 482 outliers final: 361 residues processed: 1737 average time/residue: 0.6534 time to fit residues: 1965.6503 Evaluate side-chains 1783 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1367 time to evaluate : 5.613 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 141 GLU Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 PHE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 418 ARG Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 491 ASN Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 530 ILE Chi-restraints excluded: chain A residue 566 THR Chi-restraints excluded: chain A residue 569 ASP Chi-restraints excluded: chain A residue 570 THR Chi-restraints excluded: chain A residue 573 LEU Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 96 ASP Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 141 GLU Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 151 PHE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 277 GLU Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 402 ASN Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 471 GLU Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 566 THR Chi-restraints excluded: chain B residue 569 ASP Chi-restraints excluded: chain B residue 570 THR Chi-restraints excluded: chain C residue 37 TYR Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 367 ILE Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 433 ASP Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain C residue 530 ILE Chi-restraints excluded: chain C residue 566 THR Chi-restraints excluded: chain C residue 569 ASP Chi-restraints excluded: chain C residue 570 THR Chi-restraints excluded: chain D residue 37 TYR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 96 ASP Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 151 PHE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 232 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 402 ASN Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 491 ASN Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 530 ILE Chi-restraints excluded: chain D residue 566 THR Chi-restraints excluded: chain D residue 569 ASP Chi-restraints excluded: chain D residue 570 THR Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain E residue 96 ASP Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 141 GLU Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 151 PHE Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 395 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain E residue 566 THR Chi-restraints excluded: chain E residue 569 ASP Chi-restraints excluded: chain F residue 37 TYR Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain F residue 99 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 230 MET Chi-restraints excluded: chain F residue 257 LEU Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 395 VAL Chi-restraints excluded: chain F residue 402 ASN Chi-restraints excluded: chain F residue 433 ASP Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain F residue 530 ILE Chi-restraints excluded: chain F residue 566 THR Chi-restraints excluded: chain F residue 569 ASP Chi-restraints excluded: chain F residue 570 THR Chi-restraints excluded: chain G residue 37 TYR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 134 VAL Chi-restraints excluded: chain G residue 141 GLU Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 151 PHE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 232 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 395 VAL Chi-restraints excluded: chain G residue 402 ASN Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 474 LEU Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 491 ASN Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 530 ILE Chi-restraints excluded: chain G residue 566 THR Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain G residue 573 LEU Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain H residue 99 THR Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 141 GLU Chi-restraints excluded: chain H residue 142 ILE Chi-restraints excluded: chain H residue 151 PHE Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 277 GLU Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 395 VAL Chi-restraints excluded: chain H residue 402 ASN Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 433 ASP Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 471 GLU Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain H residue 566 THR Chi-restraints excluded: chain H residue 569 ASP Chi-restraints excluded: chain I residue 37 TYR Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 99 THR Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 230 MET Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 367 ILE Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 395 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 566 THR Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain I residue 570 THR Chi-restraints excluded: chain J residue 37 TYR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 141 GLU Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 151 PHE Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 232 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 402 ASN Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 491 ASN Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain J residue 530 ILE Chi-restraints excluded: chain J residue 566 THR Chi-restraints excluded: chain J residue 569 ASP Chi-restraints excluded: chain J residue 570 THR Chi-restraints excluded: chain J residue 573 LEU Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 99 THR Chi-restraints excluded: chain K residue 131 ILE Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 151 PHE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 277 GLU Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 471 GLU Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 566 THR Chi-restraints excluded: chain K residue 569 ASP Chi-restraints excluded: chain L residue 37 TYR Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 99 THR Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 GLU Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 230 MET Chi-restraints excluded: chain L residue 257 LEU Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 367 ILE Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 395 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 530 ILE Chi-restraints excluded: chain L residue 566 THR Chi-restraints excluded: chain L residue 569 ASP Chi-restraints excluded: chain L residue 570 THR Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 34 THR Chi-restraints excluded: chain M residue 43 MET Chi-restraints excluded: chain M residue 49 LEU Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 107 ASN Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 168 ILE Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 43 MET Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 125 SER Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 49 LEU Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 43 MET Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 129 LEU Chi-restraints excluded: chain P residue 168 ILE Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 43 MET Chi-restraints excluded: chain Q residue 49 LEU Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 88 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 30 ASP Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 49 LEU Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 49 LEU Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 88 THR Chi-restraints excluded: chain S residue 107 ASN Chi-restraints excluded: chain S residue 109 VAL Chi-restraints excluded: chain S residue 117 THR Chi-restraints excluded: chain S residue 168 ILE Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 43 MET Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 69 ILE Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 125 SER Chi-restraints excluded: chain T residue 129 LEU Chi-restraints excluded: chain T residue 168 ILE Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 30 ASP Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 49 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 109 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 43 MET Chi-restraints excluded: chain V residue 49 LEU Chi-restraints excluded: chain V residue 69 ILE Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 109 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 43 MET Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 49 LEU Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 88 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 129 LEU Chi-restraints excluded: chain X residue 168 ILE Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 273 optimal weight: 2.9990 chunk 731 optimal weight: 5.9990 chunk 160 optimal weight: 6.9990 chunk 476 optimal weight: 0.7980 chunk 200 optimal weight: 5.9990 chunk 812 optimal weight: 10.0000 chunk 674 optimal weight: 5.9990 chunk 376 optimal weight: 10.0000 chunk 67 optimal weight: 10.0000 chunk 268 optimal weight: 10.0000 chunk 426 optimal weight: 7.9990 overall best weight: 4.3588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 137 ASN ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 542 GLN D 402 ASN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 137 ASN F 542 GLN ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 542 GLN J 137 ASN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 137 ASN ** K 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 542 GLN ** M 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 124 ASN ** P 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 124 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8248 moved from start: 0.3278 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 69432 Z= 0.339 Angle : 0.699 14.332 93864 Z= 0.348 Chirality : 0.046 0.167 9948 Planarity : 0.005 0.050 12564 Dihedral : 5.962 56.623 9496 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.49 % Favored : 90.51 % Rotamer: Outliers : 7.18 % Allowed : 15.69 % Favored : 77.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -4.09 (0.08), residues: 8412 helix: -2.82 (0.08), residues: 3276 sheet: -1.14 (0.19), residues: 624 loop : -2.93 (0.08), residues: 4512 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP D 244 HIS 0.005 0.001 HIS I 303 PHE 0.019 0.002 PHE K 38 TYR 0.018 0.002 TYR V 61 ARG 0.005 0.001 ARG H 146 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1924 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 1419 time to evaluate : 6.095 Fit side-chains REVERT: A 37 TYR cc_start: 0.8620 (OUTLIER) cc_final: 0.7171 (t80) REVERT: A 141 GLU cc_start: 0.7854 (OUTLIER) cc_final: 0.7086 (tt0) REVERT: A 302 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8913 (tt) REVERT: A 314 ASN cc_start: 0.8595 (t0) cc_final: 0.8293 (t0) REVERT: A 394 MET cc_start: 0.7745 (ppp) cc_final: 0.6991 (tpt) REVERT: A 418 ARG cc_start: 0.8830 (OUTLIER) cc_final: 0.8168 (mpt180) REVERT: A 480 ASP cc_start: 0.8264 (OUTLIER) cc_final: 0.7783 (p0) REVERT: A 484 ASP cc_start: 0.8118 (t70) cc_final: 0.7725 (t0) REVERT: A 514 PHE cc_start: 0.6772 (OUTLIER) cc_final: 0.6449 (m-10) REVERT: A 550 MET cc_start: 0.6682 (ptt) cc_final: 0.6100 (mtt) REVERT: B 141 GLU cc_start: 0.7751 (OUTLIER) cc_final: 0.7262 (tt0) REVERT: B 230 MET cc_start: 0.8396 (tpt) cc_final: 0.8146 (ttt) REVERT: B 302 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8875 (tt) REVERT: B 330 MET cc_start: 0.8719 (mtt) cc_final: 0.8493 (mtt) REVERT: B 351 ASN cc_start: 0.8079 (m110) cc_final: 0.7565 (m-40) REVERT: B 418 ARG cc_start: 0.8793 (OUTLIER) cc_final: 0.7457 (mpt180) REVERT: B 550 MET cc_start: 0.6524 (ptt) cc_final: 0.5915 (mtt) REVERT: C 37 TYR cc_start: 0.8586 (OUTLIER) cc_final: 0.8160 (t80) REVERT: C 120 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.9246 (tp) REVERT: C 141 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.7059 (tt0) REVERT: C 314 ASN cc_start: 0.8543 (t0) cc_final: 0.8297 (t0) REVERT: C 351 ASN cc_start: 0.8276 (m110) cc_final: 0.7849 (m-40) REVERT: C 394 MET cc_start: 0.7662 (ppp) cc_final: 0.7321 (tpt) REVERT: C 413 ARG cc_start: 0.8546 (ttm170) cc_final: 0.8252 (mtp85) REVERT: C 433 ASP cc_start: 0.7127 (OUTLIER) cc_final: 0.5973 (t0) REVERT: C 440 PHE cc_start: 0.7739 (m-10) cc_final: 0.7448 (m-80) REVERT: C 484 ASP cc_start: 0.8102 (t70) cc_final: 0.7410 (t0) REVERT: C 494 GLN cc_start: 0.8486 (tt0) cc_final: 0.8097 (tt0) REVERT: C 514 PHE cc_start: 0.6760 (OUTLIER) cc_final: 0.6393 (m-10) REVERT: C 550 MET cc_start: 0.6741 (ptt) cc_final: 0.5872 (mtt) REVERT: D 7 MET cc_start: 0.7310 (mmm) cc_final: 0.6969 (mtt) REVERT: D 37 TYR cc_start: 0.8607 (OUTLIER) cc_final: 0.7164 (t80) REVERT: D 141 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.7068 (tt0) REVERT: D 302 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8826 (tt) REVERT: D 314 ASN cc_start: 0.8625 (t0) cc_final: 0.8286 (t0) REVERT: D 394 MET cc_start: 0.7746 (ppp) cc_final: 0.7003 (tpt) REVERT: D 418 ARG cc_start: 0.8833 (OUTLIER) cc_final: 0.8195 (mpt180) REVERT: D 480 ASP cc_start: 0.8262 (OUTLIER) cc_final: 0.7763 (p0) REVERT: D 484 ASP cc_start: 0.8108 (t70) cc_final: 0.7711 (t0) REVERT: D 514 PHE cc_start: 0.6795 (OUTLIER) cc_final: 0.6476 (m-10) REVERT: D 550 MET cc_start: 0.6429 (ptt) cc_final: 0.5807 (mtt) REVERT: E 141 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7270 (tt0) REVERT: E 230 MET cc_start: 0.8410 (tpt) cc_final: 0.8146 (ttt) REVERT: E 330 MET cc_start: 0.8721 (mtt) cc_final: 0.8463 (mtt) REVERT: E 351 ASN cc_start: 0.8088 (m110) cc_final: 0.7574 (m-40) REVERT: E 418 ARG cc_start: 0.8748 (OUTLIER) cc_final: 0.7406 (mpt180) REVERT: E 550 MET cc_start: 0.6506 (ptt) cc_final: 0.5843 (mtt) REVERT: F 37 TYR cc_start: 0.8581 (OUTLIER) cc_final: 0.8154 (t80) REVERT: F 120 LEU cc_start: 0.9517 (OUTLIER) cc_final: 0.9257 (tp) REVERT: F 141 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7100 (tt0) REVERT: F 356 LEU cc_start: 0.8829 (OUTLIER) cc_final: 0.8568 (mp) REVERT: F 394 MET cc_start: 0.7650 (ppp) cc_final: 0.7292 (tpt) REVERT: F 413 ARG cc_start: 0.8546 (ttm170) cc_final: 0.8249 (mtp85) REVERT: F 433 ASP cc_start: 0.7141 (OUTLIER) cc_final: 0.5971 (t0) REVERT: F 440 PHE cc_start: 0.7758 (m-10) cc_final: 0.7470 (m-80) REVERT: F 480 ASP cc_start: 0.8259 (OUTLIER) cc_final: 0.7750 (p0) REVERT: F 484 ASP cc_start: 0.8115 (t70) cc_final: 0.7512 (t0) REVERT: F 494 GLN cc_start: 0.8489 (tt0) cc_final: 0.8088 (tt0) REVERT: F 514 PHE cc_start: 0.6760 (OUTLIER) cc_final: 0.6393 (m-10) REVERT: F 550 MET cc_start: 0.6728 (ptt) cc_final: 0.5936 (mtt) REVERT: G 37 TYR cc_start: 0.8593 (OUTLIER) cc_final: 0.7112 (t80) REVERT: G 141 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7080 (tt0) REVERT: G 302 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8924 (tt) REVERT: G 314 ASN cc_start: 0.8621 (t0) cc_final: 0.8305 (t0) REVERT: G 394 MET cc_start: 0.7725 (ppp) cc_final: 0.6991 (tpt) REVERT: G 418 ARG cc_start: 0.8827 (OUTLIER) cc_final: 0.8247 (mpt180) REVERT: G 480 ASP cc_start: 0.8287 (OUTLIER) cc_final: 0.7786 (p0) REVERT: G 484 ASP cc_start: 0.8068 (t70) cc_final: 0.7719 (t0) REVERT: G 514 PHE cc_start: 0.6808 (OUTLIER) cc_final: 0.6527 (m-10) REVERT: G 550 MET cc_start: 0.6649 (ptt) cc_final: 0.6043 (mtt) REVERT: H 141 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7262 (tt0) REVERT: H 230 MET cc_start: 0.8417 (tpt) cc_final: 0.8148 (ttt) REVERT: H 302 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8860 (tt) REVERT: H 351 ASN cc_start: 0.8125 (m110) cc_final: 0.7624 (m-40) REVERT: H 418 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.7134 (mpt180) REVERT: H 550 MET cc_start: 0.6498 (ptt) cc_final: 0.5883 (mtt) REVERT: I 37 TYR cc_start: 0.8599 (OUTLIER) cc_final: 0.8144 (t80) REVERT: I 120 LEU cc_start: 0.9499 (OUTLIER) cc_final: 0.9231 (tp) REVERT: I 141 GLU cc_start: 0.7641 (OUTLIER) cc_final: 0.7124 (tt0) REVERT: I 351 ASN cc_start: 0.8310 (m110) cc_final: 0.7889 (m-40) REVERT: I 394 MET cc_start: 0.7660 (ppp) cc_final: 0.7297 (tpt) REVERT: I 413 ARG cc_start: 0.8538 (ttm170) cc_final: 0.8271 (mtp85) REVERT: I 433 ASP cc_start: 0.7165 (OUTLIER) cc_final: 0.5993 (t0) REVERT: I 440 PHE cc_start: 0.7762 (m-10) cc_final: 0.7476 (m-80) REVERT: I 484 ASP cc_start: 0.8083 (t70) cc_final: 0.7405 (t0) REVERT: I 514 PHE cc_start: 0.6739 (OUTLIER) cc_final: 0.6372 (m-10) REVERT: I 550 MET cc_start: 0.6733 (ptt) cc_final: 0.5915 (mtt) REVERT: I 581 MET cc_start: 0.6801 (ttm) cc_final: 0.6566 (ttm) REVERT: J 37 TYR cc_start: 0.8607 (OUTLIER) cc_final: 0.7125 (t80) REVERT: J 141 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7087 (tt0) REVERT: J 302 LEU cc_start: 0.9202 (OUTLIER) cc_final: 0.8922 (tt) REVERT: J 314 ASN cc_start: 0.8584 (t0) cc_final: 0.8267 (t0) REVERT: J 394 MET cc_start: 0.7714 (ppp) cc_final: 0.6970 (tpt) REVERT: J 418 ARG cc_start: 0.8789 (OUTLIER) cc_final: 0.8205 (mpt180) REVERT: J 480 ASP cc_start: 0.8218 (OUTLIER) cc_final: 0.7729 (p0) REVERT: J 484 ASP cc_start: 0.8107 (t70) cc_final: 0.7736 (t0) REVERT: J 514 PHE cc_start: 0.6774 (OUTLIER) cc_final: 0.6457 (m-10) REVERT: J 550 MET cc_start: 0.6664 (ptt) cc_final: 0.6047 (mtt) REVERT: K 89 PRO cc_start: 0.8984 (Cg_endo) cc_final: 0.8783 (Cg_exo) REVERT: K 141 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7284 (tt0) REVERT: K 230 MET cc_start: 0.8404 (tpt) cc_final: 0.8144 (ttt) REVERT: K 302 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8869 (tt) REVERT: K 330 MET cc_start: 0.8731 (mtt) cc_final: 0.8515 (mtt) REVERT: K 351 ASN cc_start: 0.8025 (m110) cc_final: 0.7539 (m-40) REVERT: K 418 ARG cc_start: 0.8738 (OUTLIER) cc_final: 0.7383 (mpt180) REVERT: K 550 MET cc_start: 0.6547 (ptt) cc_final: 0.5876 (mtt) REVERT: L 37 TYR cc_start: 0.8593 (OUTLIER) cc_final: 0.8147 (t80) REVERT: L 120 LEU cc_start: 0.9490 (OUTLIER) cc_final: 0.9206 (tp) REVERT: L 141 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.7117 (tt0) REVERT: L 351 ASN cc_start: 0.8323 (m110) cc_final: 0.7916 (m-40) REVERT: L 356 LEU cc_start: 0.8842 (OUTLIER) cc_final: 0.8574 (mp) REVERT: L 394 MET cc_start: 0.7667 (ppp) cc_final: 0.7301 (tpt) REVERT: L 413 ARG cc_start: 0.8546 (ttm170) cc_final: 0.8280 (mtp85) REVERT: L 440 PHE cc_start: 0.7753 (m-10) cc_final: 0.7468 (m-80) REVERT: L 484 ASP cc_start: 0.8114 (t70) cc_final: 0.7430 (t0) REVERT: L 494 GLN cc_start: 0.8478 (tt0) cc_final: 0.8079 (tt0) REVERT: L 550 MET cc_start: 0.6708 (ptt) cc_final: 0.5871 (mtt) REVERT: M 1 MET cc_start: 0.7101 (ttm) cc_final: 0.6554 (ttp) REVERT: M 80 GLN cc_start: 0.8776 (mm110) cc_final: 0.8550 (mm110) REVERT: M 129 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.7975 (pp) REVERT: N 1 MET cc_start: 0.6996 (ttm) cc_final: 0.6541 (ttp) REVERT: N 70 VAL cc_start: 0.9154 (p) cc_final: 0.8871 (t) REVERT: N 71 THR cc_start: 0.8757 (t) cc_final: 0.8244 (p) REVERT: O 1 MET cc_start: 0.7120 (ttm) cc_final: 0.6743 (ttp) REVERT: O 70 VAL cc_start: 0.9150 (p) cc_final: 0.8944 (t) REVERT: O 71 THR cc_start: 0.8506 (t) cc_final: 0.8177 (p) REVERT: P 1 MET cc_start: 0.7073 (ttm) cc_final: 0.6399 (ttp) REVERT: P 71 THR cc_start: 0.8379 (t) cc_final: 0.8087 (p) REVERT: P 76 ILE cc_start: 0.8648 (mm) cc_final: 0.8436 (mm) REVERT: P 129 LEU cc_start: 0.8537 (OUTLIER) cc_final: 0.8009 (pp) REVERT: Q 1 MET cc_start: 0.6994 (ttm) cc_final: 0.6528 (ttp) REVERT: Q 70 VAL cc_start: 0.9133 (p) cc_final: 0.8853 (t) REVERT: Q 71 THR cc_start: 0.8705 (t) cc_final: 0.8204 (p) REVERT: R 1 MET cc_start: 0.7091 (ttm) cc_final: 0.6728 (ttp) REVERT: R 71 THR cc_start: 0.8471 (t) cc_final: 0.7957 (p) REVERT: R 80 GLN cc_start: 0.8754 (mm110) cc_final: 0.8463 (mm110) REVERT: R 106 GLU cc_start: 0.7120 (mp0) cc_final: 0.6880 (mp0) REVERT: S 1 MET cc_start: 0.7003 (ttm) cc_final: 0.6563 (ttp) REVERT: S 71 THR cc_start: 0.8433 (t) cc_final: 0.7823 (p) REVERT: S 148 MET cc_start: 0.8389 (mtm) cc_final: 0.8054 (mtp) REVERT: S 162 PHE cc_start: 0.7884 (m-10) cc_final: 0.7542 (m-10) REVERT: T 1 MET cc_start: 0.7046 (ttm) cc_final: 0.6479 (ttp) REVERT: T 129 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.7892 (pp) REVERT: U 1 MET cc_start: 0.7023 (ttm) cc_final: 0.6411 (ttp) REVERT: U 71 THR cc_start: 0.8606 (t) cc_final: 0.8138 (p) REVERT: V 1 MET cc_start: 0.7097 (ttm) cc_final: 0.6727 (ttp) REVERT: V 71 THR cc_start: 0.8440 (t) cc_final: 0.7983 (p) REVERT: V 80 GLN cc_start: 0.8808 (mm110) cc_final: 0.8566 (mm110) REVERT: W 1 MET cc_start: 0.7063 (ttm) cc_final: 0.6422 (ttp) REVERT: W 70 VAL cc_start: 0.9128 (p) cc_final: 0.8856 (t) REVERT: W 71 THR cc_start: 0.8716 (t) cc_final: 0.8221 (p) REVERT: W 106 GLU cc_start: 0.7289 (mp0) cc_final: 0.7076 (mp0) REVERT: X 1 MET cc_start: 0.7137 (ttm) cc_final: 0.6593 (ttp) REVERT: X 129 LEU cc_start: 0.8511 (OUTLIER) cc_final: 0.7947 (pp) REVERT: X 134 LYS cc_start: 0.8736 (ttpp) cc_final: 0.8535 (ttpp) outliers start: 505 outliers final: 402 residues processed: 1772 average time/residue: 0.6027 time to fit residues: 1842.2767 Evaluate side-chains 1834 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 1372 time to evaluate : 5.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 GLN Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 141 GLU Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 151 PHE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 418 ARG Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 491 ASN Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 530 ILE Chi-restraints excluded: chain A residue 566 THR Chi-restraints excluded: chain A residue 569 ASP Chi-restraints excluded: chain A residue 570 THR Chi-restraints excluded: chain A residue 573 LEU Chi-restraints excluded: chain B residue 12 GLN Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 96 ASP Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 134 VAL Chi-restraints excluded: chain B residue 141 GLU Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 151 PHE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 277 GLU Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 402 ASN Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 566 THR Chi-restraints excluded: chain B residue 569 ASP Chi-restraints excluded: chain B residue 570 THR Chi-restraints excluded: chain C residue 12 GLN Chi-restraints excluded: chain C residue 37 TYR Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 PHE Chi-restraints excluded: chain C residue 176 ASP Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 367 ILE Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 402 ASN Chi-restraints excluded: chain C residue 433 ASP Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain C residue 530 ILE Chi-restraints excluded: chain C residue 566 THR Chi-restraints excluded: chain C residue 569 ASP Chi-restraints excluded: chain C residue 570 THR Chi-restraints excluded: chain D residue 12 GLN Chi-restraints excluded: chain D residue 37 TYR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 96 ASP Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 151 PHE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 232 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 402 ASN Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 491 ASN Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 518 LEU Chi-restraints excluded: chain D residue 530 ILE Chi-restraints excluded: chain D residue 566 THR Chi-restraints excluded: chain D residue 569 ASP Chi-restraints excluded: chain D residue 570 THR Chi-restraints excluded: chain D residue 573 LEU Chi-restraints excluded: chain E residue 12 GLN Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 64 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain E residue 96 ASP Chi-restraints excluded: chain E residue 99 THR Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 141 GLU Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 151 PHE Chi-restraints excluded: chain E residue 176 ASP Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 395 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 480 ASP Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain E residue 566 THR Chi-restraints excluded: chain E residue 569 ASP Chi-restraints excluded: chain F residue 12 GLN Chi-restraints excluded: chain F residue 37 TYR Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain F residue 99 THR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 151 PHE Chi-restraints excluded: chain F residue 176 ASP Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 230 MET Chi-restraints excluded: chain F residue 257 LEU Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 356 LEU Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 395 VAL Chi-restraints excluded: chain F residue 402 ASN Chi-restraints excluded: chain F residue 433 ASP Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain F residue 530 ILE Chi-restraints excluded: chain F residue 566 THR Chi-restraints excluded: chain F residue 569 ASP Chi-restraints excluded: chain F residue 570 THR Chi-restraints excluded: chain G residue 12 GLN Chi-restraints excluded: chain G residue 37 TYR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 134 VAL Chi-restraints excluded: chain G residue 141 GLU Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 151 PHE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 232 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 395 VAL Chi-restraints excluded: chain G residue 402 ASN Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 474 LEU Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 491 ASN Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 518 LEU Chi-restraints excluded: chain G residue 530 ILE Chi-restraints excluded: chain G residue 566 THR Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain G residue 570 THR Chi-restraints excluded: chain G residue 573 LEU Chi-restraints excluded: chain H residue 12 GLN Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 96 ASP Chi-restraints excluded: chain H residue 99 THR Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 VAL Chi-restraints excluded: chain H residue 141 GLU Chi-restraints excluded: chain H residue 142 ILE Chi-restraints excluded: chain H residue 151 PHE Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 277 GLU Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 395 VAL Chi-restraints excluded: chain H residue 402 ASN Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain H residue 566 THR Chi-restraints excluded: chain H residue 569 ASP Chi-restraints excluded: chain I residue 12 GLN Chi-restraints excluded: chain I residue 37 TYR Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 99 THR Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 151 PHE Chi-restraints excluded: chain I residue 176 ASP Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 230 MET Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 367 ILE Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 395 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 530 ILE Chi-restraints excluded: chain I residue 566 THR Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain I residue 570 THR Chi-restraints excluded: chain J residue 12 GLN Chi-restraints excluded: chain J residue 37 TYR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 141 GLU Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 151 PHE Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 232 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 402 ASN Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 467 ILE Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 491 ASN Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain J residue 518 LEU Chi-restraints excluded: chain J residue 530 ILE Chi-restraints excluded: chain J residue 566 THR Chi-restraints excluded: chain J residue 569 ASP Chi-restraints excluded: chain J residue 570 THR Chi-restraints excluded: chain K residue 12 GLN Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 99 THR Chi-restraints excluded: chain K residue 131 ILE Chi-restraints excluded: chain K residue 134 VAL Chi-restraints excluded: chain K residue 141 GLU Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 151 PHE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 277 GLU Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 395 VAL Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 471 GLU Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 566 THR Chi-restraints excluded: chain K residue 569 ASP Chi-restraints excluded: chain L residue 12 GLN Chi-restraints excluded: chain L residue 37 TYR Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 99 THR Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 GLU Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 176 ASP Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 230 MET Chi-restraints excluded: chain L residue 257 LEU Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 356 LEU Chi-restraints excluded: chain L residue 367 ILE Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 395 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 480 ASP Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 530 ILE Chi-restraints excluded: chain L residue 566 THR Chi-restraints excluded: chain L residue 569 ASP Chi-restraints excluded: chain L residue 570 THR Chi-restraints excluded: chain M residue 30 ASP Chi-restraints excluded: chain M residue 34 THR Chi-restraints excluded: chain M residue 43 MET Chi-restraints excluded: chain M residue 49 LEU Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 88 THR Chi-restraints excluded: chain M residue 107 ASN Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 168 ILE Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 43 MET Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 88 THR Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 125 SER Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 43 MET Chi-restraints excluded: chain O residue 49 LEU Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 30 ASP Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 43 MET Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 129 LEU Chi-restraints excluded: chain P residue 168 ILE Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 30 ASP Chi-restraints excluded: chain Q residue 43 MET Chi-restraints excluded: chain Q residue 49 LEU Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 88 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 30 ASP Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 49 LEU Chi-restraints excluded: chain R residue 69 ILE Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 88 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 109 VAL Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 30 ASP Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 49 LEU Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 88 THR Chi-restraints excluded: chain S residue 107 ASN Chi-restraints excluded: chain S residue 109 VAL Chi-restraints excluded: chain S residue 117 THR Chi-restraints excluded: chain S residue 168 ILE Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 43 MET Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 69 ILE Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 88 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 125 SER Chi-restraints excluded: chain T residue 129 LEU Chi-restraints excluded: chain T residue 168 ILE Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 30 ASP Chi-restraints excluded: chain U residue 43 MET Chi-restraints excluded: chain U residue 49 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 109 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 160 ARG Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 43 MET Chi-restraints excluded: chain V residue 49 LEU Chi-restraints excluded: chain V residue 69 ILE Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 88 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 109 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 30 ASP Chi-restraints excluded: chain W residue 43 MET Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 69 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 88 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 34 THR Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 49 LEU Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 88 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 129 LEU Chi-restraints excluded: chain X residue 168 ILE Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 783 optimal weight: 3.9990 chunk 91 optimal weight: 0.7980 chunk 463 optimal weight: 0.9990 chunk 593 optimal weight: 8.9990 chunk 459 optimal weight: 2.9990 chunk 684 optimal weight: 5.9990 chunk 453 optimal weight: 0.9990 chunk 809 optimal weight: 5.9990 chunk 506 optimal weight: 0.0570 chunk 493 optimal weight: 0.9980 chunk 373 optimal weight: 3.9990 overall best weight: 0.7702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN A 137 ASN ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 547 GLN B 121 ASN B 137 ASN ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 121 ASN C 542 GLN D 121 ASN D 402 ASN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 547 GLN E 121 ASN E 137 ASN ** E 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 121 ASN F 137 ASN F 542 GLN G 121 ASN G 402 ASN ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN H 121 ASN ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 121 ASN I 137 ASN I 542 GLN J 121 ASN J 137 ASN J 402 ASN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 ASN K 137 ASN ** K 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 121 ASN L 137 ASN L 542 GLN M 119 HIS N 119 HIS N 124 ASN S 80 GLN S 119 HIS T 124 ASN W 13 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 124 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8141 moved from start: 0.3538 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 69432 Z= 0.143 Angle : 0.595 11.801 93864 Z= 0.295 Chirality : 0.042 0.159 9948 Planarity : 0.004 0.048 12564 Dihedral : 5.221 52.151 9496 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 6.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.26 % Favored : 93.74 % Rotamer: Outliers : 4.11 % Allowed : 19.61 % Favored : 76.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.75 (0.08), residues: 8412 helix: -2.44 (0.08), residues: 3312 sheet: -0.81 (0.19), residues: 624 loop : -2.84 (0.08), residues: 4476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP D 244 HIS 0.003 0.001 HIS X 108 PHE 0.013 0.001 PHE D 407 TYR 0.015 0.001 TYR O 61 ARG 0.005 0.000 ARG B 146 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1771 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 1482 time to evaluate : 5.619 Fit side-chains revert: symmetry clash REVERT: A 37 TYR cc_start: 0.8551 (OUTLIER) cc_final: 0.7037 (t80) REVERT: A 177 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7107 (tm-30) REVERT: A 302 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8671 (tt) REVERT: A 394 MET cc_start: 0.7883 (ppp) cc_final: 0.6813 (tpt) REVERT: A 480 ASP cc_start: 0.7747 (OUTLIER) cc_final: 0.7383 (p0) REVERT: A 484 ASP cc_start: 0.8003 (t70) cc_final: 0.7695 (t0) REVERT: A 514 PHE cc_start: 0.6657 (OUTLIER) cc_final: 0.6195 (m-10) REVERT: A 550 MET cc_start: 0.6683 (ptt) cc_final: 0.6204 (mtt) REVERT: B 37 TYR cc_start: 0.8802 (OUTLIER) cc_final: 0.7461 (t80) REVERT: B 230 MET cc_start: 0.8219 (tpt) cc_final: 0.8013 (ttt) REVERT: B 302 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8640 (tt) REVERT: B 330 MET cc_start: 0.8813 (mtt) cc_final: 0.8483 (mtt) REVERT: B 418 ARG cc_start: 0.8773 (OUTLIER) cc_final: 0.7058 (mpt180) REVERT: B 550 MET cc_start: 0.6659 (ptt) cc_final: 0.5972 (mtt) REVERT: C 37 TYR cc_start: 0.8567 (OUTLIER) cc_final: 0.8062 (t80) REVERT: C 120 LEU cc_start: 0.9486 (OUTLIER) cc_final: 0.9202 (tp) REVERT: C 324 GLU cc_start: 0.7981 (tt0) cc_final: 0.7744 (tt0) REVERT: C 394 MET cc_start: 0.7838 (ppp) cc_final: 0.7051 (tpt) REVERT: C 399 MET cc_start: 0.7135 (ttp) cc_final: 0.6892 (ttt) REVERT: C 413 ARG cc_start: 0.8418 (ttm170) cc_final: 0.8124 (mtp85) REVERT: C 433 ASP cc_start: 0.7102 (OUTLIER) cc_final: 0.6088 (t0) REVERT: C 484 ASP cc_start: 0.7964 (t70) cc_final: 0.7453 (t0) REVERT: C 494 GLN cc_start: 0.8386 (tt0) cc_final: 0.8001 (tt0) REVERT: C 514 PHE cc_start: 0.6707 (OUTLIER) cc_final: 0.6294 (m-10) REVERT: C 550 MET cc_start: 0.6800 (ptt) cc_final: 0.5971 (mtt) REVERT: C 581 MET cc_start: 0.6718 (ttm) cc_final: 0.6503 (ttm) REVERT: D 7 MET cc_start: 0.6793 (mmm) cc_final: 0.6527 (mtt) REVERT: D 37 TYR cc_start: 0.8543 (OUTLIER) cc_final: 0.7035 (t80) REVERT: D 149 GLU cc_start: 0.7670 (pt0) cc_final: 0.7363 (pt0) REVERT: D 158 GLU cc_start: 0.7262 (mp0) cc_final: 0.6953 (mp0) REVERT: D 302 LEU cc_start: 0.8926 (OUTLIER) cc_final: 0.8597 (tt) REVERT: D 314 ASN cc_start: 0.8560 (t0) cc_final: 0.8285 (t0) REVERT: D 394 MET cc_start: 0.7836 (ppp) cc_final: 0.6762 (tpt) REVERT: D 418 ARG cc_start: 0.8664 (OUTLIER) cc_final: 0.8071 (mpt180) REVERT: D 480 ASP cc_start: 0.7730 (OUTLIER) cc_final: 0.7062 (p0) REVERT: D 484 ASP cc_start: 0.7989 (t70) cc_final: 0.7661 (t0) REVERT: D 514 PHE cc_start: 0.6649 (OUTLIER) cc_final: 0.6184 (m-10) REVERT: D 550 MET cc_start: 0.6305 (ptt) cc_final: 0.6105 (mtt) REVERT: E 37 TYR cc_start: 0.8791 (OUTLIER) cc_final: 0.7459 (t80) REVERT: E 330 MET cc_start: 0.8803 (mtt) cc_final: 0.8453 (mtt) REVERT: E 418 ARG cc_start: 0.8668 (OUTLIER) cc_final: 0.6947 (mpt180) REVERT: E 550 MET cc_start: 0.6575 (ptt) cc_final: 0.5884 (mtt) REVERT: F 37 TYR cc_start: 0.8569 (OUTLIER) cc_final: 0.8066 (t80) REVERT: F 120 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9213 (tp) REVERT: F 394 MET cc_start: 0.7786 (ppp) cc_final: 0.7053 (tpt) REVERT: F 480 ASP cc_start: 0.7928 (OUTLIER) cc_final: 0.7365 (p0) REVERT: F 484 ASP cc_start: 0.7993 (t70) cc_final: 0.7477 (t0) REVERT: F 494 GLN cc_start: 0.8385 (tt0) cc_final: 0.7993 (tt0) REVERT: F 514 PHE cc_start: 0.6707 (OUTLIER) cc_final: 0.6297 (m-10) REVERT: F 550 MET cc_start: 0.6750 (ptt) cc_final: 0.6049 (mtt) REVERT: G 37 TYR cc_start: 0.8530 (OUTLIER) cc_final: 0.7047 (t80) REVERT: G 177 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7071 (tm-30) REVERT: G 302 LEU cc_start: 0.9042 (OUTLIER) cc_final: 0.8709 (tt) REVERT: G 394 MET cc_start: 0.7833 (ppp) cc_final: 0.6785 (tpt) REVERT: G 418 ARG cc_start: 0.8615 (OUTLIER) cc_final: 0.7988 (mpt180) REVERT: G 480 ASP cc_start: 0.7754 (OUTLIER) cc_final: 0.7334 (p0) REVERT: G 484 ASP cc_start: 0.7910 (t70) cc_final: 0.7631 (t0) REVERT: G 514 PHE cc_start: 0.6721 (OUTLIER) cc_final: 0.6292 (m-10) REVERT: G 550 MET cc_start: 0.6667 (ptt) cc_final: 0.6090 (mtt) REVERT: H 37 TYR cc_start: 0.8793 (OUTLIER) cc_final: 0.7465 (t80) REVERT: H 230 MET cc_start: 0.8223 (tpt) cc_final: 0.7977 (ttt) REVERT: H 302 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8640 (tt) REVERT: H 418 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.6771 (mpt180) REVERT: H 550 MET cc_start: 0.6596 (ptt) cc_final: 0.5986 (mtt) REVERT: I 37 TYR cc_start: 0.8561 (OUTLIER) cc_final: 0.8068 (t80) REVERT: I 52 GLU cc_start: 0.7612 (mm-30) cc_final: 0.7386 (mm-30) REVERT: I 120 LEU cc_start: 0.9470 (OUTLIER) cc_final: 0.9196 (tp) REVERT: I 177 GLU cc_start: 0.7900 (mt-10) cc_final: 0.7214 (tm-30) REVERT: I 394 MET cc_start: 0.7859 (ppp) cc_final: 0.7054 (tpt) REVERT: I 399 MET cc_start: 0.7128 (ttp) cc_final: 0.6902 (ttt) REVERT: I 413 ARG cc_start: 0.8413 (ttm170) cc_final: 0.8160 (mtp85) REVERT: I 433 ASP cc_start: 0.7230 (OUTLIER) cc_final: 0.6197 (t0) REVERT: I 484 ASP cc_start: 0.7953 (t70) cc_final: 0.7438 (t0) REVERT: I 514 PHE cc_start: 0.6609 (OUTLIER) cc_final: 0.6288 (m-10) REVERT: I 550 MET cc_start: 0.6733 (ptt) cc_final: 0.6027 (mtt) REVERT: J 37 TYR cc_start: 0.8542 (OUTLIER) cc_final: 0.7017 (t80) REVERT: J 302 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8711 (tt) REVERT: J 394 MET cc_start: 0.7838 (ppp) cc_final: 0.6782 (tpt) REVERT: J 418 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.7994 (mpt180) REVERT: J 480 ASP cc_start: 0.7684 (OUTLIER) cc_final: 0.7284 (p0) REVERT: J 484 ASP cc_start: 0.7993 (t70) cc_final: 0.7699 (t0) REVERT: J 514 PHE cc_start: 0.6664 (OUTLIER) cc_final: 0.6206 (m-10) REVERT: J 550 MET cc_start: 0.6641 (ptt) cc_final: 0.6132 (mtt) REVERT: K 122 TYR cc_start: 0.9509 (t80) cc_final: 0.9100 (t80) REVERT: K 302 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8649 (tt) REVERT: K 330 MET cc_start: 0.8804 (mtt) cc_final: 0.8463 (mtt) REVERT: K 418 ARG cc_start: 0.8705 (OUTLIER) cc_final: 0.6990 (mpt180) REVERT: K 550 MET cc_start: 0.6615 (ptt) cc_final: 0.5980 (mtt) REVERT: L 37 TYR cc_start: 0.8571 (OUTLIER) cc_final: 0.8079 (t80) REVERT: L 52 GLU cc_start: 0.7634 (mm-30) cc_final: 0.7405 (mm-30) REVERT: L 120 LEU cc_start: 0.9466 (OUTLIER) cc_final: 0.9185 (tp) REVERT: L 394 MET cc_start: 0.7844 (ppp) cc_final: 0.7057 (tpt) REVERT: L 484 ASP cc_start: 0.7966 (t70) cc_final: 0.7441 (t0) REVERT: L 494 GLN cc_start: 0.8411 (tt0) cc_final: 0.8028 (tt0) REVERT: L 550 MET cc_start: 0.6710 (ptt) cc_final: 0.5944 (mtt) REVERT: M 1 MET cc_start: 0.6878 (ttm) cc_final: 0.6377 (ttp) REVERT: M 129 LEU cc_start: 0.8318 (OUTLIER) cc_final: 0.7788 (pp) REVERT: N 1 MET cc_start: 0.6921 (ttm) cc_final: 0.6449 (ttp) REVERT: N 70 VAL cc_start: 0.9097 (p) cc_final: 0.8855 (t) REVERT: N 71 THR cc_start: 0.8623 (t) cc_final: 0.8134 (p) REVERT: N 144 GLU cc_start: 0.8112 (pm20) cc_final: 0.7857 (pt0) REVERT: O 1 MET cc_start: 0.7057 (ttm) cc_final: 0.6680 (ttp) REVERT: O 70 VAL cc_start: 0.8998 (p) cc_final: 0.8785 (t) REVERT: O 71 THR cc_start: 0.8396 (t) cc_final: 0.7998 (p) REVERT: P 1 MET cc_start: 0.6943 (ttm) cc_final: 0.6387 (ttp) REVERT: P 71 THR cc_start: 0.8366 (t) cc_final: 0.7930 (p) REVERT: P 76 ILE cc_start: 0.8614 (mm) cc_final: 0.8381 (mm) REVERT: P 175 LYS cc_start: 0.8439 (ttpp) cc_final: 0.7948 (ttpt) REVERT: Q 1 MET cc_start: 0.6976 (ttm) cc_final: 0.6483 (ttp) REVERT: Q 70 VAL cc_start: 0.9049 (p) cc_final: 0.8809 (t) REVERT: Q 71 THR cc_start: 0.8589 (t) cc_final: 0.8101 (p) REVERT: Q 144 GLU cc_start: 0.8174 (pm20) cc_final: 0.7857 (pt0) REVERT: R 1 MET cc_start: 0.7034 (ttm) cc_final: 0.6643 (ttp) REVERT: R 71 THR cc_start: 0.8306 (t) cc_final: 0.7838 (p) REVERT: R 80 GLN cc_start: 0.8760 (mm110) cc_final: 0.8490 (mm110) REVERT: R 106 GLU cc_start: 0.7019 (mp0) cc_final: 0.6796 (mp0) REVERT: S 1 MET cc_start: 0.6975 (ttm) cc_final: 0.6561 (ttp) REVERT: S 71 THR cc_start: 0.8187 (t) cc_final: 0.7599 (p) REVERT: S 84 GLU cc_start: 0.6812 (tp30) cc_final: 0.6604 (tm-30) REVERT: T 1 MET cc_start: 0.6940 (ttm) cc_final: 0.6388 (ttp) REVERT: T 78 ILE cc_start: 0.8816 (mt) cc_final: 0.8608 (mm) REVERT: T 144 GLU cc_start: 0.8247 (pm20) cc_final: 0.8002 (pm20) REVERT: U 1 MET cc_start: 0.6995 (ttm) cc_final: 0.6513 (ttp) REVERT: U 71 THR cc_start: 0.8381 (t) cc_final: 0.7914 (p) REVERT: V 1 MET cc_start: 0.7029 (ttm) cc_final: 0.6614 (ttp) REVERT: V 71 THR cc_start: 0.8336 (t) cc_final: 0.7868 (p) REVERT: V 80 GLN cc_start: 0.8809 (mm110) cc_final: 0.8574 (mm110) REVERT: W 1 MET cc_start: 0.7058 (ttm) cc_final: 0.6495 (ttp) REVERT: W 70 VAL cc_start: 0.9082 (p) cc_final: 0.8846 (t) REVERT: W 71 THR cc_start: 0.8600 (t) cc_final: 0.8112 (p) REVERT: W 106 GLU cc_start: 0.7199 (mp0) cc_final: 0.6987 (mp0) REVERT: X 1 MET cc_start: 0.6971 (ttm) cc_final: 0.6453 (ttp) outliers start: 289 outliers final: 181 residues processed: 1696 average time/residue: 0.6196 time to fit residues: 1796.1080 Evaluate side-chains 1611 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 1386 time to evaluate : 5.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 532 LYS Chi-restraints excluded: chain B residue 12 GLN Chi-restraints excluded: chain B residue 37 TYR Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 471 GLU Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain C residue 37 TYR Chi-restraints excluded: chain C residue 67 SER Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 81 ASP Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 402 ASN Chi-restraints excluded: chain C residue 433 ASP Chi-restraints excluded: chain C residue 467 ILE Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain D residue 37 TYR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 402 ASN Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 532 LYS Chi-restraints excluded: chain E residue 12 GLN Chi-restraints excluded: chain E residue 37 TYR Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain F residue 37 TYR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 467 ILE Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain G residue 37 TYR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 532 LYS Chi-restraints excluded: chain H residue 12 GLN Chi-restraints excluded: chain H residue 37 TYR Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 471 GLU Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain I residue 37 TYR Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 467 ILE Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain J residue 37 TYR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain J residue 553 GLN Chi-restraints excluded: chain K residue 12 GLN Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 523 MET Chi-restraints excluded: chain L residue 37 TYR Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 257 LEU Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 395 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 133 ASP Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 117 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 69 ILE Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 109 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 160 ARG Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 500 optimal weight: 10.0000 chunk 323 optimal weight: 7.9990 chunk 483 optimal weight: 4.9990 chunk 243 optimal weight: 9.9990 chunk 159 optimal weight: 0.9990 chunk 156 optimal weight: 10.0000 chunk 514 optimal weight: 0.5980 chunk 551 optimal weight: 4.9990 chunk 400 optimal weight: 3.9990 chunk 75 optimal weight: 7.9990 chunk 636 optimal weight: 0.0570 overall best weight: 2.1304 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 402 ASN ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 402 ASN D 402 ASN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 402 ASN ** E 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 137 ASN F 402 ASN F 542 GLN ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 542 GLN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 137 ASN L 542 GLN M 13 GLN N 124 ASN O 13 GLN P 13 GLN P 124 ASN Q 124 ASN R 13 GLN S 80 GLN U 124 ASN W 13 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 124 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8179 moved from start: 0.3568 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 69432 Z= 0.199 Angle : 0.614 11.446 93864 Z= 0.305 Chirality : 0.044 0.150 9948 Planarity : 0.004 0.048 12564 Dihedral : 5.264 53.622 9496 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.69 % Favored : 92.31 % Rotamer: Outliers : 4.76 % Allowed : 19.80 % Favored : 75.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.55 (0.08), residues: 8412 helix: -2.22 (0.08), residues: 3276 sheet: -0.74 (0.19), residues: 624 loop : -2.76 (0.08), residues: 4512 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 244 HIS 0.003 0.001 HIS C 303 PHE 0.015 0.001 PHE E 440 TYR 0.016 0.001 TYR V 61 ARG 0.006 0.000 ARG B 146 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1726 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1391 time to evaluate : 5.643 Fit side-chains revert: symmetry clash REVERT: A 7 MET cc_start: 0.6868 (mtt) cc_final: 0.6666 (mtt) REVERT: A 37 TYR cc_start: 0.8576 (OUTLIER) cc_final: 0.7048 (t80) REVERT: A 141 GLU cc_start: 0.7737 (OUTLIER) cc_final: 0.7031 (tt0) REVERT: A 177 GLU cc_start: 0.7561 (mt-10) cc_final: 0.7081 (tm-30) REVERT: A 302 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8815 (tt) REVERT: A 314 ASN cc_start: 0.8205 (t0) cc_final: 0.7929 (t0) REVERT: A 394 MET cc_start: 0.7876 (ppp) cc_final: 0.6892 (tpt) REVERT: A 480 ASP cc_start: 0.7977 (OUTLIER) cc_final: 0.7373 (p0) REVERT: A 484 ASP cc_start: 0.8029 (t70) cc_final: 0.7697 (t0) REVERT: A 514 PHE cc_start: 0.6709 (OUTLIER) cc_final: 0.6323 (m-10) REVERT: A 550 MET cc_start: 0.6648 (ptt) cc_final: 0.6229 (mtt) REVERT: B 37 TYR cc_start: 0.8776 (OUTLIER) cc_final: 0.7471 (t80) REVERT: B 122 TYR cc_start: 0.9476 (t80) cc_final: 0.9105 (t80) REVERT: B 141 GLU cc_start: 0.7736 (OUTLIER) cc_final: 0.7215 (tt0) REVERT: B 302 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8685 (tt) REVERT: B 330 MET cc_start: 0.8795 (mtt) cc_final: 0.8516 (mtt) REVERT: B 351 ASN cc_start: 0.7957 (m110) cc_final: 0.7412 (m110) REVERT: B 418 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.7502 (mpt180) REVERT: B 440 PHE cc_start: 0.6934 (m-80) cc_final: 0.6710 (m-80) REVERT: B 550 MET cc_start: 0.6667 (ptt) cc_final: 0.5973 (mtt) REVERT: C 37 TYR cc_start: 0.8551 (OUTLIER) cc_final: 0.8019 (t80) REVERT: C 120 LEU cc_start: 0.9508 (OUTLIER) cc_final: 0.9214 (tp) REVERT: C 141 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.7059 (tt0) REVERT: C 324 GLU cc_start: 0.8019 (tt0) cc_final: 0.7769 (tt0) REVERT: C 394 MET cc_start: 0.7817 (ppp) cc_final: 0.7082 (tpt) REVERT: C 413 ARG cc_start: 0.8445 (ttm170) cc_final: 0.8120 (mtp85) REVERT: C 440 PHE cc_start: 0.7313 (m-80) cc_final: 0.6870 (m-80) REVERT: C 484 ASP cc_start: 0.7940 (t70) cc_final: 0.7448 (t0) REVERT: C 494 GLN cc_start: 0.8480 (tt0) cc_final: 0.8123 (tt0) REVERT: C 514 PHE cc_start: 0.6736 (OUTLIER) cc_final: 0.6506 (m-10) REVERT: D 7 MET cc_start: 0.6816 (mmm) cc_final: 0.6587 (mtt) REVERT: D 37 TYR cc_start: 0.8571 (OUTLIER) cc_final: 0.7049 (t80) REVERT: D 141 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.6939 (tt0) REVERT: D 302 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8737 (tt) REVERT: D 314 ASN cc_start: 0.8562 (t0) cc_final: 0.8268 (t0) REVERT: D 394 MET cc_start: 0.7872 (ppp) cc_final: 0.6881 (tpt) REVERT: D 418 ARG cc_start: 0.8733 (OUTLIER) cc_final: 0.7813 (mpt180) REVERT: D 480 ASP cc_start: 0.7979 (OUTLIER) cc_final: 0.7312 (p0) REVERT: D 484 ASP cc_start: 0.8014 (t70) cc_final: 0.7661 (t0) REVERT: D 514 PHE cc_start: 0.6676 (OUTLIER) cc_final: 0.6216 (m-10) REVERT: D 550 MET cc_start: 0.6542 (ptt) cc_final: 0.6129 (mtt) REVERT: E 37 TYR cc_start: 0.8780 (OUTLIER) cc_final: 0.7471 (t80) REVERT: E 141 GLU cc_start: 0.7724 (tp30) cc_final: 0.7223 (tt0) REVERT: E 330 MET cc_start: 0.8766 (mtt) cc_final: 0.8521 (mtt) REVERT: E 418 ARG cc_start: 0.8758 (OUTLIER) cc_final: 0.7281 (mpt180) REVERT: E 440 PHE cc_start: 0.7046 (m-10) cc_final: 0.6781 (m-80) REVERT: E 550 MET cc_start: 0.6595 (ptt) cc_final: 0.5912 (mtt) REVERT: F 37 TYR cc_start: 0.8550 (OUTLIER) cc_final: 0.8019 (t80) REVERT: F 120 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9229 (tp) REVERT: F 141 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7128 (tt0) REVERT: F 356 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8534 (mp) REVERT: F 394 MET cc_start: 0.7778 (ppp) cc_final: 0.7088 (tpt) REVERT: F 440 PHE cc_start: 0.7336 (m-80) cc_final: 0.6895 (m-80) REVERT: F 480 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7572 (p0) REVERT: F 484 ASP cc_start: 0.7893 (t70) cc_final: 0.7440 (t0) REVERT: F 494 GLN cc_start: 0.8482 (tt0) cc_final: 0.8124 (tt0) REVERT: F 514 PHE cc_start: 0.6735 (OUTLIER) cc_final: 0.6519 (m-10) REVERT: G 37 TYR cc_start: 0.8556 (OUTLIER) cc_final: 0.7004 (t80) REVERT: G 177 GLU cc_start: 0.7629 (mt-10) cc_final: 0.7092 (tm-30) REVERT: G 302 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8858 (tt) REVERT: G 314 ASN cc_start: 0.8217 (t0) cc_final: 0.7928 (t0) REVERT: G 317 TYR cc_start: 0.8493 (m-80) cc_final: 0.8285 (m-80) REVERT: G 394 MET cc_start: 0.7788 (ppp) cc_final: 0.6806 (tpt) REVERT: G 418 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.7747 (mpt180) REVERT: G 480 ASP cc_start: 0.7999 (OUTLIER) cc_final: 0.7356 (p0) REVERT: G 484 ASP cc_start: 0.7952 (t70) cc_final: 0.7684 (t0) REVERT: G 514 PHE cc_start: 0.6752 (OUTLIER) cc_final: 0.6307 (m-10) REVERT: G 550 MET cc_start: 0.6745 (ptt) cc_final: 0.6127 (mtt) REVERT: H 37 TYR cc_start: 0.8780 (OUTLIER) cc_final: 0.7488 (t80) REVERT: H 122 TYR cc_start: 0.9486 (t80) cc_final: 0.9104 (t80) REVERT: H 141 GLU cc_start: 0.7716 (tp30) cc_final: 0.7199 (tt0) REVERT: H 177 GLU cc_start: 0.7811 (mt-10) cc_final: 0.7289 (tm-30) REVERT: H 302 LEU cc_start: 0.8964 (OUTLIER) cc_final: 0.8647 (tt) REVERT: H 351 ASN cc_start: 0.7980 (m110) cc_final: 0.7446 (m110) REVERT: H 418 ARG cc_start: 0.8714 (OUTLIER) cc_final: 0.7199 (mpt180) REVERT: H 440 PHE cc_start: 0.7004 (m-80) cc_final: 0.6680 (m-80) REVERT: H 550 MET cc_start: 0.6566 (ptt) cc_final: 0.5924 (mtt) REVERT: H 560 MET cc_start: 0.5978 (tmt) cc_final: 0.5750 (tmt) REVERT: I 37 TYR cc_start: 0.8552 (OUTLIER) cc_final: 0.8012 (t80) REVERT: I 120 LEU cc_start: 0.9506 (OUTLIER) cc_final: 0.9214 (tp) REVERT: I 141 GLU cc_start: 0.7584 (OUTLIER) cc_final: 0.7105 (tt0) REVERT: I 351 ASN cc_start: 0.8178 (m110) cc_final: 0.7778 (m-40) REVERT: I 394 MET cc_start: 0.7797 (ppp) cc_final: 0.7055 (tpt) REVERT: I 433 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.6243 (t0) REVERT: I 440 PHE cc_start: 0.7288 (m-80) cc_final: 0.6919 (m-80) REVERT: I 480 ASP cc_start: 0.8088 (OUTLIER) cc_final: 0.7560 (p0) REVERT: I 484 ASP cc_start: 0.7898 (t70) cc_final: 0.7406 (t0) REVERT: I 514 PHE cc_start: 0.6709 (OUTLIER) cc_final: 0.6488 (m-10) REVERT: I 550 MET cc_start: 0.6774 (ptt) cc_final: 0.6059 (mtt) REVERT: J 37 TYR cc_start: 0.8564 (OUTLIER) cc_final: 0.7011 (t80) REVERT: J 302 LEU cc_start: 0.9169 (OUTLIER) cc_final: 0.8857 (tt) REVERT: J 314 ASN cc_start: 0.8182 (t0) cc_final: 0.7891 (t0) REVERT: J 394 MET cc_start: 0.7807 (ppp) cc_final: 0.6793 (tpt) REVERT: J 418 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.7740 (mpt180) REVERT: J 480 ASP cc_start: 0.7941 (OUTLIER) cc_final: 0.7298 (p0) REVERT: J 484 ASP cc_start: 0.8035 (t70) cc_final: 0.7675 (t0) REVERT: J 514 PHE cc_start: 0.6694 (OUTLIER) cc_final: 0.6325 (m-10) REVERT: J 550 MET cc_start: 0.6615 (ptt) cc_final: 0.6140 (mtt) REVERT: K 37 TYR cc_start: 0.8769 (OUTLIER) cc_final: 0.7469 (t80) REVERT: K 141 GLU cc_start: 0.7718 (tp30) cc_final: 0.7209 (tt0) REVERT: K 302 LEU cc_start: 0.8970 (OUTLIER) cc_final: 0.8655 (tt) REVERT: K 330 MET cc_start: 0.8774 (mtt) cc_final: 0.8506 (mtt) REVERT: K 418 ARG cc_start: 0.8753 (OUTLIER) cc_final: 0.7458 (mpt180) REVERT: K 440 PHE cc_start: 0.7031 (m-80) cc_final: 0.6701 (m-80) REVERT: K 550 MET cc_start: 0.6596 (ptt) cc_final: 0.5965 (mtt) REVERT: L 37 TYR cc_start: 0.8559 (OUTLIER) cc_final: 0.8012 (t80) REVERT: L 120 LEU cc_start: 0.9507 (OUTLIER) cc_final: 0.9214 (tp) REVERT: L 141 GLU cc_start: 0.7579 (OUTLIER) cc_final: 0.7103 (tt0) REVERT: L 351 ASN cc_start: 0.8175 (m110) cc_final: 0.7786 (m-40) REVERT: L 394 MET cc_start: 0.7818 (ppp) cc_final: 0.7056 (tpt) REVERT: L 440 PHE cc_start: 0.7308 (m-80) cc_final: 0.6884 (m-80) REVERT: L 484 ASP cc_start: 0.7935 (t70) cc_final: 0.7431 (t0) REVERT: L 494 GLN cc_start: 0.8467 (tt0) cc_final: 0.8101 (tt0) REVERT: L 514 PHE cc_start: 0.6651 (OUTLIER) cc_final: 0.6163 (m-80) REVERT: M 1 MET cc_start: 0.6952 (ttm) cc_final: 0.6423 (ttp) REVERT: M 129 LEU cc_start: 0.8365 (OUTLIER) cc_final: 0.7800 (pp) REVERT: N 1 MET cc_start: 0.6947 (ttm) cc_final: 0.6479 (ttp) REVERT: N 70 VAL cc_start: 0.9143 (p) cc_final: 0.8894 (t) REVERT: N 71 THR cc_start: 0.8634 (t) cc_final: 0.8175 (p) REVERT: N 144 GLU cc_start: 0.8120 (pm20) cc_final: 0.7841 (pt0) REVERT: O 1 MET cc_start: 0.7087 (ttm) cc_final: 0.6686 (ttp) REVERT: O 70 VAL cc_start: 0.9068 (p) cc_final: 0.8863 (t) REVERT: O 71 THR cc_start: 0.8434 (t) cc_final: 0.8056 (p) REVERT: P 1 MET cc_start: 0.6951 (ttm) cc_final: 0.6410 (ttp) REVERT: P 71 THR cc_start: 0.8341 (t) cc_final: 0.8012 (p) REVERT: P 129 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.7946 (pp) REVERT: Q 1 MET cc_start: 0.6989 (ttm) cc_final: 0.6483 (ttp) REVERT: Q 70 VAL cc_start: 0.9105 (p) cc_final: 0.8854 (t) REVERT: Q 71 THR cc_start: 0.8594 (t) cc_final: 0.8149 (p) REVERT: Q 144 GLU cc_start: 0.8198 (pm20) cc_final: 0.7852 (pt0) REVERT: R 1 MET cc_start: 0.7030 (ttm) cc_final: 0.6640 (ttp) REVERT: R 71 THR cc_start: 0.8291 (t) cc_final: 0.7823 (p) REVERT: R 80 GLN cc_start: 0.8752 (mm110) cc_final: 0.8497 (mm110) REVERT: S 1 MET cc_start: 0.7004 (ttm) cc_final: 0.6557 (ttp) REVERT: S 71 THR cc_start: 0.8250 (t) cc_final: 0.7696 (p) REVERT: T 1 MET cc_start: 0.6983 (ttm) cc_final: 0.6433 (ttp) REVERT: T 129 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.7932 (pp) REVERT: U 1 MET cc_start: 0.6996 (ttm) cc_final: 0.6498 (ttp) REVERT: U 71 THR cc_start: 0.8398 (t) cc_final: 0.7939 (p) REVERT: V 1 MET cc_start: 0.7039 (ttm) cc_final: 0.6607 (ttp) REVERT: V 71 THR cc_start: 0.8302 (t) cc_final: 0.7845 (p) REVERT: V 80 GLN cc_start: 0.8781 (mm110) cc_final: 0.8557 (mm110) REVERT: W 1 MET cc_start: 0.7015 (ttm) cc_final: 0.6473 (ttp) REVERT: W 70 VAL cc_start: 0.9113 (p) cc_final: 0.8870 (t) REVERT: W 71 THR cc_start: 0.8635 (t) cc_final: 0.8174 (p) REVERT: X 1 MET cc_start: 0.7013 (ttm) cc_final: 0.6485 (ttp) REVERT: X 129 LEU cc_start: 0.8469 (OUTLIER) cc_final: 0.7951 (pp) outliers start: 335 outliers final: 237 residues processed: 1626 average time/residue: 0.6374 time to fit residues: 1775.4245 Evaluate side-chains 1656 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 294 poor density : 1362 time to evaluate : 5.627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 141 GLU Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 532 LYS Chi-restraints excluded: chain B residue 12 GLN Chi-restraints excluded: chain B residue 37 TYR Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 141 GLU Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 471 GLU Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 523 MET Chi-restraints excluded: chain C residue 37 TYR Chi-restraints excluded: chain C residue 76 GLU Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 151 PHE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 367 ILE Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 402 ASN Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain D residue 37 TYR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 532 LYS Chi-restraints excluded: chain E residue 12 GLN Chi-restraints excluded: chain E residue 37 TYR Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain E residue 131 ILE Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 471 GLU Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain E residue 523 MET Chi-restraints excluded: chain F residue 37 TYR Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 151 PHE Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 230 MET Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 356 LEU Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain G residue 37 TYR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 232 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 474 LEU Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 532 LYS Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain H residue 12 GLN Chi-restraints excluded: chain H residue 37 TYR Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 142 ILE Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 471 GLU Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain H residue 523 MET Chi-restraints excluded: chain I residue 37 TYR Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 151 PHE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 230 MET Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 367 ILE Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain J residue 37 TYR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 232 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 402 ASN Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 491 ASN Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain K residue 12 GLN Chi-restraints excluded: chain K residue 37 TYR Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 523 MET Chi-restraints excluded: chain L residue 37 TYR Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 GLU Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 230 MET Chi-restraints excluded: chain L residue 257 LEU Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 367 ILE Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 395 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 514 PHE Chi-restraints excluded: chain M residue 13 GLN Chi-restraints excluded: chain M residue 43 MET Chi-restraints excluded: chain M residue 65 GLU Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 107 ASN Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 133 ASP Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 13 GLN Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 43 MET Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 65 GLU Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 129 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 117 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 69 ILE Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 129 LEU Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 109 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 160 ARG Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 43 MET Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 109 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 129 LEU Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 736 optimal weight: 6.9990 chunk 775 optimal weight: 4.9990 chunk 707 optimal weight: 5.9990 chunk 754 optimal weight: 5.9990 chunk 454 optimal weight: 2.9990 chunk 328 optimal weight: 8.9990 chunk 592 optimal weight: 8.9990 chunk 231 optimal weight: 7.9990 chunk 681 optimal weight: 2.9990 chunk 713 optimal weight: 0.0060 chunk 751 optimal weight: 6.9990 overall best weight: 3.4004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 137 ASN A 402 ASN ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 402 ASN ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 402 ASN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 402 ASN ** E 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 542 GLN ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 402 ASN ** I 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 542 GLN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 402 ASN ** K 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 402 ASN ** M 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 124 ASN N 124 ASN ** P 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 ASN S 80 GLN U 124 ASN W 13 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8212 moved from start: 0.3569 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 69432 Z= 0.274 Angle : 0.657 11.858 93864 Z= 0.327 Chirality : 0.045 0.167 9948 Planarity : 0.004 0.049 12564 Dihedral : 5.478 55.115 9496 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.92 % Favored : 91.08 % Rotamer: Outliers : 5.08 % Allowed : 19.57 % Favored : 75.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.55 (0.08), residues: 8412 helix: -2.27 (0.08), residues: 3396 sheet: -0.80 (0.19), residues: 624 loop : -2.70 (0.08), residues: 4392 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP A 244 HIS 0.005 0.001 HIS F 303 PHE 0.017 0.002 PHE B 38 TYR 0.016 0.001 TYR V 61 ARG 0.006 0.000 ARG H 146 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1728 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 1371 time to evaluate : 5.762 Fit side-chains revert: symmetry clash REVERT: A 37 TYR cc_start: 0.8603 (OUTLIER) cc_final: 0.7026 (t80) REVERT: A 141 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7036 (tt0) REVERT: A 149 GLU cc_start: 0.7700 (pt0) cc_final: 0.7448 (pt0) REVERT: A 302 LEU cc_start: 0.9147 (OUTLIER) cc_final: 0.8888 (tt) REVERT: A 314 ASN cc_start: 0.8238 (t0) cc_final: 0.7989 (t0) REVERT: A 394 MET cc_start: 0.7790 (ppp) cc_final: 0.6910 (tpt) REVERT: A 480 ASP cc_start: 0.8109 (OUTLIER) cc_final: 0.7626 (p0) REVERT: A 484 ASP cc_start: 0.8055 (t70) cc_final: 0.7686 (t0) REVERT: A 514 PHE cc_start: 0.6753 (OUTLIER) cc_final: 0.6392 (m-10) REVERT: A 550 MET cc_start: 0.6626 (ptt) cc_final: 0.6231 (mtt) REVERT: B 37 TYR cc_start: 0.8746 (OUTLIER) cc_final: 0.7526 (t80) REVERT: B 122 TYR cc_start: 0.9494 (t80) cc_final: 0.9123 (t80) REVERT: B 141 GLU cc_start: 0.7702 (OUTLIER) cc_final: 0.7162 (tt0) REVERT: B 302 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8757 (tt) REVERT: B 351 ASN cc_start: 0.8058 (m110) cc_final: 0.7552 (m-40) REVERT: B 418 ARG cc_start: 0.8858 (OUTLIER) cc_final: 0.7678 (mpt180) REVERT: B 440 PHE cc_start: 0.7040 (m-80) cc_final: 0.6711 (m-80) REVERT: B 550 MET cc_start: 0.6653 (ptt) cc_final: 0.5970 (mtt) REVERT: C 37 TYR cc_start: 0.8544 (OUTLIER) cc_final: 0.8008 (t80) REVERT: C 120 LEU cc_start: 0.9509 (OUTLIER) cc_final: 0.9222 (tp) REVERT: C 141 GLU cc_start: 0.7644 (OUTLIER) cc_final: 0.7067 (tt0) REVERT: C 394 MET cc_start: 0.7673 (ppp) cc_final: 0.7255 (tpt) REVERT: C 413 ARG cc_start: 0.8482 (ttm170) cc_final: 0.8154 (mtp85) REVERT: C 433 ASP cc_start: 0.7328 (OUTLIER) cc_final: 0.6146 (t0) REVERT: C 440 PHE cc_start: 0.7449 (m-80) cc_final: 0.6942 (m-80) REVERT: C 484 ASP cc_start: 0.7907 (t70) cc_final: 0.7456 (t0) REVERT: C 494 GLN cc_start: 0.8542 (tt0) cc_final: 0.8167 (tt0) REVERT: C 514 PHE cc_start: 0.6747 (OUTLIER) cc_final: 0.6484 (m-10) REVERT: C 550 MET cc_start: 0.6574 (ptm) cc_final: 0.5727 (mtt) REVERT: D 37 TYR cc_start: 0.8600 (OUTLIER) cc_final: 0.7029 (t80) REVERT: D 141 GLU cc_start: 0.7765 (OUTLIER) cc_final: 0.6951 (tt0) REVERT: D 149 GLU cc_start: 0.7734 (pt0) cc_final: 0.7501 (pt0) REVERT: D 302 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8799 (tt) REVERT: D 394 MET cc_start: 0.7796 (ppp) cc_final: 0.6930 (tpt) REVERT: D 418 ARG cc_start: 0.8786 (OUTLIER) cc_final: 0.7901 (mpt180) REVERT: D 480 ASP cc_start: 0.8112 (OUTLIER) cc_final: 0.7632 (p0) REVERT: D 484 ASP cc_start: 0.8035 (t70) cc_final: 0.7651 (t0) REVERT: D 514 PHE cc_start: 0.6740 (OUTLIER) cc_final: 0.6382 (m-10) REVERT: D 550 MET cc_start: 0.6514 (ptt) cc_final: 0.6196 (mtt) REVERT: E 37 TYR cc_start: 0.8751 (OUTLIER) cc_final: 0.7511 (t80) REVERT: E 141 GLU cc_start: 0.7752 (tp30) cc_final: 0.7223 (tt0) REVERT: E 324 GLU cc_start: 0.7854 (tt0) cc_final: 0.7628 (tt0) REVERT: E 351 ASN cc_start: 0.8026 (m110) cc_final: 0.7511 (m-40) REVERT: E 418 ARG cc_start: 0.8801 (OUTLIER) cc_final: 0.7643 (mpt180) REVERT: E 440 PHE cc_start: 0.7184 (m-10) cc_final: 0.6841 (m-80) REVERT: E 550 MET cc_start: 0.6663 (ptt) cc_final: 0.5984 (mtt) REVERT: F 37 TYR cc_start: 0.8541 (OUTLIER) cc_final: 0.7998 (t80) REVERT: F 120 LEU cc_start: 0.9511 (OUTLIER) cc_final: 0.9232 (tp) REVERT: F 141 GLU cc_start: 0.7695 (OUTLIER) cc_final: 0.7141 (tt0) REVERT: F 351 ASN cc_start: 0.8241 (m110) cc_final: 0.7847 (m-40) REVERT: F 356 LEU cc_start: 0.8753 (OUTLIER) cc_final: 0.8537 (mp) REVERT: F 394 MET cc_start: 0.7672 (ppp) cc_final: 0.7266 (tpt) REVERT: F 440 PHE cc_start: 0.7469 (m-80) cc_final: 0.6972 (m-80) REVERT: F 480 ASP cc_start: 0.8147 (OUTLIER) cc_final: 0.7619 (p0) REVERT: F 484 ASP cc_start: 0.7880 (t70) cc_final: 0.7437 (t0) REVERT: F 494 GLN cc_start: 0.8543 (tt0) cc_final: 0.8179 (tt0) REVERT: F 514 PHE cc_start: 0.6722 (OUTLIER) cc_final: 0.6468 (m-10) REVERT: F 550 MET cc_start: 0.6528 (ptm) cc_final: 0.5679 (mtt) REVERT: G 37 TYR cc_start: 0.8590 (OUTLIER) cc_final: 0.7034 (t80) REVERT: G 141 GLU cc_start: 0.7835 (OUTLIER) cc_final: 0.7009 (tt0) REVERT: G 302 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8929 (tt) REVERT: G 314 ASN cc_start: 0.8235 (t0) cc_final: 0.7986 (t0) REVERT: G 394 MET cc_start: 0.7751 (ppp) cc_final: 0.6895 (tpt) REVERT: G 418 ARG cc_start: 0.8734 (OUTLIER) cc_final: 0.7728 (mpt180) REVERT: G 480 ASP cc_start: 0.8120 (OUTLIER) cc_final: 0.7565 (p0) REVERT: G 484 ASP cc_start: 0.7988 (t70) cc_final: 0.7677 (t0) REVERT: G 514 PHE cc_start: 0.6783 (OUTLIER) cc_final: 0.6396 (m-10) REVERT: G 550 MET cc_start: 0.6732 (ptt) cc_final: 0.6026 (mtt) REVERT: G 551 GLN cc_start: 0.7661 (tp40) cc_final: 0.7426 (tp40) REVERT: H 37 TYR cc_start: 0.8749 (OUTLIER) cc_final: 0.7525 (t80) REVERT: H 122 TYR cc_start: 0.9500 (t80) cc_final: 0.9127 (t80) REVERT: H 141 GLU cc_start: 0.7728 (tp30) cc_final: 0.7205 (tt0) REVERT: H 302 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8748 (tt) REVERT: H 351 ASN cc_start: 0.8039 (m110) cc_final: 0.7562 (m-40) REVERT: H 418 ARG cc_start: 0.8750 (OUTLIER) cc_final: 0.7492 (mpt180) REVERT: H 440 PHE cc_start: 0.7063 (m-80) cc_final: 0.6725 (m-80) REVERT: H 550 MET cc_start: 0.6483 (ptt) cc_final: 0.5924 (mtt) REVERT: H 560 MET cc_start: 0.5832 (tmt) cc_final: 0.5511 (tmt) REVERT: I 37 TYR cc_start: 0.8534 (OUTLIER) cc_final: 0.7989 (t80) REVERT: I 120 LEU cc_start: 0.9516 (OUTLIER) cc_final: 0.9232 (tp) REVERT: I 141 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7152 (tt0) REVERT: I 394 MET cc_start: 0.7754 (ppp) cc_final: 0.7150 (tpt) REVERT: I 413 ARG cc_start: 0.8470 (ttm170) cc_final: 0.8167 (mtp85) REVERT: I 433 ASP cc_start: 0.7317 (OUTLIER) cc_final: 0.6139 (t0) REVERT: I 440 PHE cc_start: 0.7449 (m-80) cc_final: 0.6949 (m-80) REVERT: I 484 ASP cc_start: 0.7818 (t70) cc_final: 0.7399 (t0) REVERT: I 514 PHE cc_start: 0.6697 (OUTLIER) cc_final: 0.6441 (m-10) REVERT: J 37 TYR cc_start: 0.8598 (OUTLIER) cc_final: 0.7041 (t80) REVERT: J 141 GLU cc_start: 0.7809 (OUTLIER) cc_final: 0.7007 (tt0) REVERT: J 302 LEU cc_start: 0.9192 (OUTLIER) cc_final: 0.8934 (tt) REVERT: J 314 ASN cc_start: 0.8182 (t0) cc_final: 0.7934 (t0) REVERT: J 394 MET cc_start: 0.7769 (ppp) cc_final: 0.6897 (tpt) REVERT: J 418 ARG cc_start: 0.8729 (OUTLIER) cc_final: 0.7725 (mpt180) REVERT: J 480 ASP cc_start: 0.7997 (OUTLIER) cc_final: 0.7450 (p0) REVERT: J 484 ASP cc_start: 0.8053 (t70) cc_final: 0.7690 (t0) REVERT: J 514 PHE cc_start: 0.6751 (OUTLIER) cc_final: 0.6400 (m-10) REVERT: J 550 MET cc_start: 0.6631 (ptt) cc_final: 0.6088 (mtt) REVERT: K 37 TYR cc_start: 0.8752 (OUTLIER) cc_final: 0.7525 (t80) REVERT: K 122 TYR cc_start: 0.9505 (t80) cc_final: 0.9274 (t80) REVERT: K 141 GLU cc_start: 0.7754 (tp30) cc_final: 0.7237 (tt0) REVERT: K 302 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8761 (tt) REVERT: K 351 ASN cc_start: 0.7974 (m110) cc_final: 0.7468 (m-40) REVERT: K 418 ARG cc_start: 0.8811 (OUTLIER) cc_final: 0.7637 (mpt180) REVERT: K 440 PHE cc_start: 0.7088 (m-80) cc_final: 0.6762 (m-80) REVERT: K 550 MET cc_start: 0.6634 (ptt) cc_final: 0.6007 (mtt) REVERT: L 37 TYR cc_start: 0.8536 (OUTLIER) cc_final: 0.7989 (t80) REVERT: L 120 LEU cc_start: 0.9510 (OUTLIER) cc_final: 0.9211 (tp) REVERT: L 141 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.7154 (tt0) REVERT: L 351 ASN cc_start: 0.8310 (m110) cc_final: 0.7886 (m-40) REVERT: L 394 MET cc_start: 0.7716 (ppp) cc_final: 0.7092 (tpt) REVERT: L 440 PHE cc_start: 0.7456 (m-80) cc_final: 0.6967 (m-80) REVERT: L 484 ASP cc_start: 0.7897 (t70) cc_final: 0.7430 (t0) REVERT: L 494 GLN cc_start: 0.8505 (tt0) cc_final: 0.8131 (tt0) REVERT: L 514 PHE cc_start: 0.6781 (OUTLIER) cc_final: 0.6194 (m-80) REVERT: L 550 MET cc_start: 0.6580 (ptm) cc_final: 0.5714 (mtt) REVERT: M 1 MET cc_start: 0.6957 (ttm) cc_final: 0.6413 (ttp) REVERT: M 129 LEU cc_start: 0.8431 (OUTLIER) cc_final: 0.7867 (pp) REVERT: N 1 MET cc_start: 0.6962 (ttm) cc_final: 0.6490 (ttp) REVERT: N 70 VAL cc_start: 0.9135 (p) cc_final: 0.8866 (t) REVERT: N 71 THR cc_start: 0.8659 (t) cc_final: 0.8193 (p) REVERT: N 144 GLU cc_start: 0.8116 (pm20) cc_final: 0.7839 (pt0) REVERT: O 1 MET cc_start: 0.7115 (ttm) cc_final: 0.6734 (ttp) REVERT: O 70 VAL cc_start: 0.9117 (p) cc_final: 0.8908 (t) REVERT: O 71 THR cc_start: 0.8455 (t) cc_final: 0.8084 (p) REVERT: O 80 GLN cc_start: 0.8751 (mm-40) cc_final: 0.8482 (mm110) REVERT: P 1 MET cc_start: 0.6956 (ttm) cc_final: 0.6412 (ttp) REVERT: P 71 THR cc_start: 0.8307 (t) cc_final: 0.8033 (p) REVERT: P 129 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.7980 (pp) REVERT: Q 1 MET cc_start: 0.7000 (ttm) cc_final: 0.6496 (ttp) REVERT: Q 70 VAL cc_start: 0.9105 (p) cc_final: 0.8835 (t) REVERT: Q 71 THR cc_start: 0.8613 (t) cc_final: 0.8136 (p) REVERT: Q 144 GLU cc_start: 0.8209 (pm20) cc_final: 0.7795 (pt0) REVERT: R 1 MET cc_start: 0.7063 (ttm) cc_final: 0.6679 (ttp) REVERT: R 71 THR cc_start: 0.8297 (t) cc_final: 0.7861 (p) REVERT: R 80 GLN cc_start: 0.8729 (mm110) cc_final: 0.8474 (mm110) REVERT: S 1 MET cc_start: 0.7003 (ttm) cc_final: 0.6596 (ttp) REVERT: S 71 THR cc_start: 0.8270 (t) cc_final: 0.7710 (p) REVERT: T 1 MET cc_start: 0.6994 (ttm) cc_final: 0.6429 (ttp) REVERT: T 129 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.7970 (pp) REVERT: U 1 MET cc_start: 0.7016 (ttm) cc_final: 0.6507 (ttp) REVERT: U 71 THR cc_start: 0.8384 (t) cc_final: 0.7928 (p) REVERT: V 1 MET cc_start: 0.7041 (ttm) cc_final: 0.6658 (ttp) REVERT: V 71 THR cc_start: 0.8322 (t) cc_final: 0.7877 (p) REVERT: V 80 GLN cc_start: 0.8770 (mm110) cc_final: 0.8537 (mm110) REVERT: W 1 MET cc_start: 0.7026 (ttm) cc_final: 0.6491 (ttp) REVERT: W 70 VAL cc_start: 0.9126 (p) cc_final: 0.8882 (t) REVERT: W 71 THR cc_start: 0.8636 (t) cc_final: 0.8141 (p) REVERT: X 1 MET cc_start: 0.7009 (ttm) cc_final: 0.6469 (ttp) REVERT: X 129 LEU cc_start: 0.8438 (OUTLIER) cc_final: 0.7877 (pp) outliers start: 357 outliers final: 268 residues processed: 1614 average time/residue: 0.6148 time to fit residues: 1703.7386 Evaluate side-chains 1685 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 327 poor density : 1358 time to evaluate : 5.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 96 ASP Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 141 GLU Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 532 LYS Chi-restraints excluded: chain A residue 569 ASP Chi-restraints excluded: chain B residue 12 GLN Chi-restraints excluded: chain B residue 37 TYR Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 67 SER Chi-restraints excluded: chain B residue 131 ILE Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 141 GLU Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 402 ASN Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 471 GLU Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 480 ASP Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 523 MET Chi-restraints excluded: chain C residue 37 TYR Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 134 VAL Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 151 PHE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 345 SER Chi-restraints excluded: chain C residue 367 ILE Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 402 ASN Chi-restraints excluded: chain C residue 433 ASP Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain D residue 37 TYR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 96 ASP Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 232 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 474 LEU Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 532 LYS Chi-restraints excluded: chain D residue 563 ILE Chi-restraints excluded: chain D residue 569 ASP Chi-restraints excluded: chain E residue 12 GLN Chi-restraints excluded: chain E residue 37 TYR Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 64 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain E residue 134 VAL Chi-restraints excluded: chain E residue 142 ILE Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 471 GLU Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain F residue 37 TYR Chi-restraints excluded: chain F residue 67 SER Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 134 VAL Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 142 ILE Chi-restraints excluded: chain F residue 151 PHE Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 230 MET Chi-restraints excluded: chain F residue 345 SER Chi-restraints excluded: chain F residue 356 LEU Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 395 VAL Chi-restraints excluded: chain F residue 402 ASN Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain G residue 37 TYR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 96 ASP Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 141 GLU Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 232 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 474 LEU Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 532 LYS Chi-restraints excluded: chain G residue 569 ASP Chi-restraints excluded: chain H residue 12 GLN Chi-restraints excluded: chain H residue 37 TYR Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 67 SER Chi-restraints excluded: chain H residue 131 ILE Chi-restraints excluded: chain H residue 134 VAL Chi-restraints excluded: chain H residue 142 ILE Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 402 ASN Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 471 GLU Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain H residue 569 ASP Chi-restraints excluded: chain I residue 37 TYR Chi-restraints excluded: chain I residue 67 SER Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 141 GLU Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 151 PHE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 230 MET Chi-restraints excluded: chain I residue 345 SER Chi-restraints excluded: chain I residue 367 ILE Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 395 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 569 ASP Chi-restraints excluded: chain J residue 37 TYR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 134 VAL Chi-restraints excluded: chain J residue 141 GLU Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 232 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 402 ASN Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 474 LEU Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 491 ASN Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain K residue 12 GLN Chi-restraints excluded: chain K residue 37 TYR Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 64 VAL Chi-restraints excluded: chain K residue 67 SER Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 131 ILE Chi-restraints excluded: chain K residue 134 VAL Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain L residue 37 TYR Chi-restraints excluded: chain L residue 67 SER Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 134 VAL Chi-restraints excluded: chain L residue 141 GLU Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 230 MET Chi-restraints excluded: chain L residue 257 LEU Chi-restraints excluded: chain L residue 345 SER Chi-restraints excluded: chain L residue 367 ILE Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 395 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 514 PHE Chi-restraints excluded: chain M residue 43 MET Chi-restraints excluded: chain M residue 49 LEU Chi-restraints excluded: chain M residue 65 GLU Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 107 ASN Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 133 ASP Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 30 ASP Chi-restraints excluded: chain O residue 49 LEU Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 34 THR Chi-restraints excluded: chain P residue 43 MET Chi-restraints excluded: chain P residue 49 LEU Chi-restraints excluded: chain P residue 65 GLU Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 129 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 30 ASP Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 49 LEU Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 88 THR Chi-restraints excluded: chain S residue 117 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 30 ASP Chi-restraints excluded: chain T residue 34 THR Chi-restraints excluded: chain T residue 43 MET Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 125 SER Chi-restraints excluded: chain T residue 129 LEU Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 109 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 160 ARG Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 30 ASP Chi-restraints excluded: chain V residue 43 MET Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 109 VAL Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 30 ASP Chi-restraints excluded: chain W residue 49 LEU Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 30 ASP Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 65 GLU Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 129 LEU Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 495 optimal weight: 0.9980 chunk 797 optimal weight: 10.0000 chunk 486 optimal weight: 10.0000 chunk 378 optimal weight: 3.9990 chunk 554 optimal weight: 2.9990 chunk 836 optimal weight: 1.9990 chunk 770 optimal weight: 0.8980 chunk 666 optimal weight: 10.0000 chunk 69 optimal weight: 4.9990 chunk 514 optimal weight: 0.9990 chunk 408 optimal weight: 0.5980 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 137 ASN A 402 ASN ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 402 ASN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 402 ASN ** E 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 402 ASN ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 402 ASN ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 402 ASN ** K 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 137 ASN L 402 ASN M 13 GLN N 124 ASN P 13 GLN Q 124 ASN S 80 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8152 moved from start: 0.3708 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 69432 Z= 0.156 Angle : 0.608 10.925 93864 Z= 0.302 Chirality : 0.043 0.159 9948 Planarity : 0.004 0.048 12564 Dihedral : 5.148 52.855 9496 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 3.94 % Allowed : 20.88 % Favored : 75.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.23 (0.08), residues: 8412 helix: -1.94 (0.09), residues: 3324 sheet: -0.54 (0.20), residues: 624 loop : -2.60 (0.08), residues: 4464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP A 244 HIS 0.005 0.001 HIS N 108 PHE 0.012 0.001 PHE K 38 TYR 0.014 0.001 TYR O 61 ARG 0.006 0.000 ARG H 146 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16824 Ramachandran restraints generated. 8412 Oldfield, 0 Emsley, 8412 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1655 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1378 time to evaluate : 5.768 Fit side-chains revert: symmetry clash REVERT: A 37 TYR cc_start: 0.8568 (OUTLIER) cc_final: 0.7019 (t80) REVERT: A 141 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.6997 (tt0) REVERT: A 177 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7108 (tm-30) REVERT: A 302 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8745 (tt) REVERT: A 314 ASN cc_start: 0.8114 (t0) cc_final: 0.7860 (t0) REVERT: A 394 MET cc_start: 0.7796 (ppp) cc_final: 0.6860 (tpt) REVERT: A 480 ASP cc_start: 0.7919 (OUTLIER) cc_final: 0.7376 (p0) REVERT: A 484 ASP cc_start: 0.7998 (t70) cc_final: 0.7666 (t0) REVERT: A 514 PHE cc_start: 0.6684 (OUTLIER) cc_final: 0.6282 (m-10) REVERT: A 550 MET cc_start: 0.6579 (ptt) cc_final: 0.6090 (mtt) REVERT: B 37 TYR cc_start: 0.8767 (OUTLIER) cc_final: 0.7521 (t80) REVERT: B 122 TYR cc_start: 0.9492 (t80) cc_final: 0.9265 (t80) REVERT: B 141 GLU cc_start: 0.7713 (tp30) cc_final: 0.7220 (tt0) REVERT: B 302 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8616 (tt) REVERT: B 351 ASN cc_start: 0.7938 (m110) cc_final: 0.7428 (m-40) REVERT: B 418 ARG cc_start: 0.8850 (OUTLIER) cc_final: 0.7444 (mpt180) REVERT: B 550 MET cc_start: 0.6645 (ptt) cc_final: 0.5927 (mtt) REVERT: C 37 TYR cc_start: 0.8549 (OUTLIER) cc_final: 0.8012 (t80) REVERT: C 120 LEU cc_start: 0.9471 (OUTLIER) cc_final: 0.9185 (tp) REVERT: C 141 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7015 (tt0) REVERT: C 324 GLU cc_start: 0.7992 (tt0) cc_final: 0.7747 (tt0) REVERT: C 394 MET cc_start: 0.7728 (ppp) cc_final: 0.6999 (tpt) REVERT: C 399 MET cc_start: 0.7350 (ttp) cc_final: 0.6987 (ttt) REVERT: C 440 PHE cc_start: 0.7296 (m-80) cc_final: 0.6980 (m-80) REVERT: C 484 ASP cc_start: 0.7875 (t70) cc_final: 0.7465 (t0) REVERT: C 494 GLN cc_start: 0.8420 (tt0) cc_final: 0.8070 (tt0) REVERT: C 514 PHE cc_start: 0.6758 (OUTLIER) cc_final: 0.6558 (m-10) REVERT: C 550 MET cc_start: 0.6474 (ptm) cc_final: 0.5579 (mtt) REVERT: C 564 GLU cc_start: 0.7967 (mt-10) cc_final: 0.7578 (mm-30) REVERT: D 37 TYR cc_start: 0.8569 (OUTLIER) cc_final: 0.7011 (t80) REVERT: D 141 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.6974 (tt0) REVERT: D 177 GLU cc_start: 0.7529 (mt-10) cc_final: 0.7110 (tm-30) REVERT: D 302 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8659 (tt) REVERT: D 314 ASN cc_start: 0.8142 (t0) cc_final: 0.7906 (t0) REVERT: D 394 MET cc_start: 0.7830 (ppp) cc_final: 0.6851 (tpt) REVERT: D 418 ARG cc_start: 0.8698 (OUTLIER) cc_final: 0.7751 (mpt180) REVERT: D 480 ASP cc_start: 0.7917 (OUTLIER) cc_final: 0.7274 (p0) REVERT: D 484 ASP cc_start: 0.7975 (t70) cc_final: 0.7641 (t0) REVERT: D 514 PHE cc_start: 0.6649 (OUTLIER) cc_final: 0.6186 (m-10) REVERT: D 550 MET cc_start: 0.6600 (ptt) cc_final: 0.6176 (mtt) REVERT: E 37 TYR cc_start: 0.8762 (OUTLIER) cc_final: 0.7503 (t80) REVERT: E 141 GLU cc_start: 0.7704 (tp30) cc_final: 0.7214 (tt0) REVERT: E 351 ASN cc_start: 0.7884 (m110) cc_final: 0.7366 (m-40) REVERT: E 418 ARG cc_start: 0.8797 (OUTLIER) cc_final: 0.7435 (mpt180) REVERT: E 550 MET cc_start: 0.6634 (ptt) cc_final: 0.6003 (mtt) REVERT: F 37 TYR cc_start: 0.8541 (OUTLIER) cc_final: 0.8000 (t80) REVERT: F 120 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9174 (tp) REVERT: F 141 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7130 (tt0) REVERT: F 177 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7236 (tm-30) REVERT: F 319 TYR cc_start: 0.7839 (m-10) cc_final: 0.7613 (m-10) REVERT: F 324 GLU cc_start: 0.8008 (tt0) cc_final: 0.7756 (tt0) REVERT: F 394 MET cc_start: 0.7724 (ppp) cc_final: 0.7001 (tpt) REVERT: F 440 PHE cc_start: 0.7315 (m-80) cc_final: 0.7003 (m-80) REVERT: F 480 ASP cc_start: 0.7987 (OUTLIER) cc_final: 0.7491 (p0) REVERT: F 484 ASP cc_start: 0.7878 (t70) cc_final: 0.7483 (t0) REVERT: F 494 GLN cc_start: 0.8476 (tt0) cc_final: 0.8131 (tt0) REVERT: F 514 PHE cc_start: 0.6752 (OUTLIER) cc_final: 0.6473 (m-10) REVERT: F 550 MET cc_start: 0.6500 (ptm) cc_final: 0.5574 (mtt) REVERT: F 562 GLU cc_start: 0.6772 (mp0) cc_final: 0.6563 (mm-30) REVERT: G 37 TYR cc_start: 0.8542 (OUTLIER) cc_final: 0.7008 (t80) REVERT: G 177 GLU cc_start: 0.7583 (mt-10) cc_final: 0.7119 (tm-30) REVERT: G 302 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8797 (tt) REVERT: G 314 ASN cc_start: 0.8107 (t0) cc_final: 0.7858 (t0) REVERT: G 346 MET cc_start: 0.7395 (ttm) cc_final: 0.7187 (ttm) REVERT: G 394 MET cc_start: 0.7809 (ppp) cc_final: 0.6805 (tpt) REVERT: G 418 ARG cc_start: 0.8715 (OUTLIER) cc_final: 0.7773 (mpt180) REVERT: G 480 ASP cc_start: 0.7932 (OUTLIER) cc_final: 0.7343 (p0) REVERT: G 484 ASP cc_start: 0.7858 (t70) cc_final: 0.7524 (t0) REVERT: G 514 PHE cc_start: 0.6716 (OUTLIER) cc_final: 0.6282 (m-10) REVERT: G 550 MET cc_start: 0.6776 (ptt) cc_final: 0.6052 (mtt) REVERT: G 551 GLN cc_start: 0.7763 (tp40) cc_final: 0.7505 (tp40) REVERT: G 562 GLU cc_start: 0.7085 (mp0) cc_final: 0.6815 (mm-30) REVERT: H 37 TYR cc_start: 0.8770 (OUTLIER) cc_final: 0.7519 (t80) REVERT: H 122 TYR cc_start: 0.9500 (t80) cc_final: 0.9251 (t80) REVERT: H 302 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8625 (tt) REVERT: H 330 MET cc_start: 0.8855 (mtt) cc_final: 0.8525 (mtt) REVERT: H 351 ASN cc_start: 0.7957 (m110) cc_final: 0.7486 (m-40) REVERT: H 418 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.7158 (mpt180) REVERT: H 440 PHE cc_start: 0.6916 (m-80) cc_final: 0.6695 (m-80) REVERT: H 550 MET cc_start: 0.6701 (ptt) cc_final: 0.6105 (mtt) REVERT: I 37 TYR cc_start: 0.8556 (OUTLIER) cc_final: 0.8022 (t80) REVERT: I 120 LEU cc_start: 0.9483 (OUTLIER) cc_final: 0.9167 (tp) REVERT: I 394 MET cc_start: 0.7756 (ppp) cc_final: 0.7002 (tpt) REVERT: I 399 MET cc_start: 0.7331 (ttp) cc_final: 0.6950 (ttt) REVERT: I 433 ASP cc_start: 0.7086 (OUTLIER) cc_final: 0.6373 (t0) REVERT: I 440 PHE cc_start: 0.7288 (m-80) cc_final: 0.7024 (m-80) REVERT: I 484 ASP cc_start: 0.7871 (t70) cc_final: 0.7431 (t0) REVERT: I 514 PHE cc_start: 0.6764 (OUTLIER) cc_final: 0.6548 (m-10) REVERT: I 550 MET cc_start: 0.6480 (ptm) cc_final: 0.5594 (mtt) REVERT: J 37 TYR cc_start: 0.8548 (OUTLIER) cc_final: 0.7005 (t80) REVERT: J 141 GLU cc_start: 0.7732 (OUTLIER) cc_final: 0.6971 (tt0) REVERT: J 302 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8798 (tt) REVERT: J 314 ASN cc_start: 0.8060 (t0) cc_final: 0.7804 (t0) REVERT: J 394 MET cc_start: 0.7810 (ppp) cc_final: 0.6791 (tpt) REVERT: J 418 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.7726 (mpt180) REVERT: J 480 ASP cc_start: 0.7860 (OUTLIER) cc_final: 0.7268 (p0) REVERT: J 484 ASP cc_start: 0.7997 (t70) cc_final: 0.7653 (t0) REVERT: J 514 PHE cc_start: 0.6696 (OUTLIER) cc_final: 0.6311 (m-10) REVERT: J 550 MET cc_start: 0.6683 (ptt) cc_final: 0.6189 (mtt) REVERT: J 562 GLU cc_start: 0.7173 (mp0) cc_final: 0.6723 (mm-30) REVERT: K 37 TYR cc_start: 0.8773 (OUTLIER) cc_final: 0.7518 (t80) REVERT: K 122 TYR cc_start: 0.9494 (t80) cc_final: 0.9272 (t80) REVERT: K 141 GLU cc_start: 0.7695 (tp30) cc_final: 0.7219 (tt0) REVERT: K 302 LEU cc_start: 0.8956 (OUTLIER) cc_final: 0.8623 (tt) REVERT: K 330 MET cc_start: 0.8788 (mtt) cc_final: 0.8517 (mtt) REVERT: K 351 ASN cc_start: 0.7882 (m110) cc_final: 0.7400 (m-40) REVERT: K 418 ARG cc_start: 0.8810 (OUTLIER) cc_final: 0.7455 (mpt180) REVERT: K 440 PHE cc_start: 0.6885 (m-80) cc_final: 0.6649 (m-80) REVERT: K 550 MET cc_start: 0.6597 (ptt) cc_final: 0.6070 (mtt) REVERT: L 37 TYR cc_start: 0.8542 (OUTLIER) cc_final: 0.7995 (t80) REVERT: L 52 GLU cc_start: 0.7611 (mm-30) cc_final: 0.7410 (mm-30) REVERT: L 120 LEU cc_start: 0.9475 (OUTLIER) cc_final: 0.9165 (tp) REVERT: L 324 GLU cc_start: 0.8000 (tt0) cc_final: 0.7755 (tt0) REVERT: L 394 MET cc_start: 0.7739 (ppp) cc_final: 0.7003 (tpt) REVERT: L 440 PHE cc_start: 0.7256 (m-80) cc_final: 0.6900 (m-80) REVERT: L 484 ASP cc_start: 0.7876 (t70) cc_final: 0.7446 (t0) REVERT: L 494 GLN cc_start: 0.8408 (tt0) cc_final: 0.8054 (tt0) REVERT: L 514 PHE cc_start: 0.6730 (OUTLIER) cc_final: 0.6199 (m-80) REVERT: L 550 MET cc_start: 0.6536 (ptm) cc_final: 0.5541 (mtt) REVERT: L 564 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7557 (mm-30) REVERT: M 1 MET cc_start: 0.6917 (ttm) cc_final: 0.6391 (ttp) REVERT: M 129 LEU cc_start: 0.8402 (OUTLIER) cc_final: 0.7911 (pp) REVERT: N 1 MET cc_start: 0.6941 (ttm) cc_final: 0.6436 (ttp) REVERT: N 70 VAL cc_start: 0.9143 (p) cc_final: 0.8905 (t) REVERT: N 71 THR cc_start: 0.8602 (t) cc_final: 0.8136 (p) REVERT: O 1 MET cc_start: 0.7083 (ttm) cc_final: 0.6635 (ttp) REVERT: O 70 VAL cc_start: 0.9025 (p) cc_final: 0.8811 (t) REVERT: O 71 THR cc_start: 0.8397 (t) cc_final: 0.7997 (p) REVERT: O 80 GLN cc_start: 0.8762 (mm-40) cc_final: 0.8480 (mm110) REVERT: P 1 MET cc_start: 0.6903 (ttm) cc_final: 0.6371 (ttp) REVERT: P 71 THR cc_start: 0.8356 (t) cc_final: 0.7973 (p) REVERT: P 129 LEU cc_start: 0.8409 (OUTLIER) cc_final: 0.7953 (pp) REVERT: Q 1 MET cc_start: 0.7029 (ttm) cc_final: 0.6492 (ttp) REVERT: Q 70 VAL cc_start: 0.9097 (p) cc_final: 0.8844 (t) REVERT: Q 71 THR cc_start: 0.8560 (t) cc_final: 0.8116 (p) REVERT: Q 144 GLU cc_start: 0.8152 (pm20) cc_final: 0.7879 (pt0) REVERT: R 1 MET cc_start: 0.7003 (ttm) cc_final: 0.6619 (ttp) REVERT: R 71 THR cc_start: 0.8194 (t) cc_final: 0.7739 (p) REVERT: R 80 GLN cc_start: 0.8756 (mm110) cc_final: 0.8521 (mm110) REVERT: R 165 LYS cc_start: 0.8759 (ttpp) cc_final: 0.8465 (tptm) REVERT: S 1 MET cc_start: 0.7000 (ttm) cc_final: 0.6559 (ttp) REVERT: S 71 THR cc_start: 0.8131 (t) cc_final: 0.7605 (p) REVERT: T 1 MET cc_start: 0.6892 (ttm) cc_final: 0.6361 (ttp) REVERT: T 129 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.7947 (pp) REVERT: U 1 MET cc_start: 0.6965 (ttm) cc_final: 0.6475 (ttp) REVERT: U 71 THR cc_start: 0.8233 (t) cc_final: 0.7801 (p) REVERT: V 1 MET cc_start: 0.7025 (ttm) cc_final: 0.6600 (ttp) REVERT: V 71 THR cc_start: 0.8241 (t) cc_final: 0.7758 (p) REVERT: V 80 GLN cc_start: 0.8800 (mm110) cc_final: 0.8188 (mm110) REVERT: V 148 MET cc_start: 0.8396 (mtm) cc_final: 0.8133 (mtm) REVERT: W 1 MET cc_start: 0.6985 (ttm) cc_final: 0.6453 (ttp) REVERT: W 70 VAL cc_start: 0.9089 (p) cc_final: 0.8848 (t) REVERT: W 71 THR cc_start: 0.8592 (t) cc_final: 0.8130 (p) REVERT: W 84 GLU cc_start: 0.6535 (tp30) cc_final: 0.6206 (tm-30) REVERT: X 1 MET cc_start: 0.6939 (ttm) cc_final: 0.6431 (ttp) REVERT: X 129 LEU cc_start: 0.8445 (OUTLIER) cc_final: 0.7971 (pp) outliers start: 277 outliers final: 207 residues processed: 1577 average time/residue: 0.6181 time to fit residues: 1668.2953 Evaluate side-chains 1619 residues out of total 7032 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 1359 time to evaluate : 5.640 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 TYR Chi-restraints excluded: chain A residue 64 VAL Chi-restraints excluded: chain A residue 113 ASP Chi-restraints excluded: chain A residue 120 LEU Chi-restraints excluded: chain A residue 131 ILE Chi-restraints excluded: chain A residue 132 VAL Chi-restraints excluded: chain A residue 141 GLU Chi-restraints excluded: chain A residue 142 ILE Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 228 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain A residue 373 VAL Chi-restraints excluded: chain A residue 402 ASN Chi-restraints excluded: chain A residue 467 ILE Chi-restraints excluded: chain A residue 474 LEU Chi-restraints excluded: chain A residue 480 ASP Chi-restraints excluded: chain A residue 486 VAL Chi-restraints excluded: chain A residue 514 PHE Chi-restraints excluded: chain A residue 532 LYS Chi-restraints excluded: chain B residue 12 GLN Chi-restraints excluded: chain B residue 37 TYR Chi-restraints excluded: chain B residue 38 PHE Chi-restraints excluded: chain B residue 64 VAL Chi-restraints excluded: chain B residue 132 VAL Chi-restraints excluded: chain B residue 142 ILE Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain B residue 418 ARG Chi-restraints excluded: chain B residue 467 ILE Chi-restraints excluded: chain B residue 471 GLU Chi-restraints excluded: chain B residue 474 LEU Chi-restraints excluded: chain B residue 486 VAL Chi-restraints excluded: chain B residue 491 ASN Chi-restraints excluded: chain B residue 523 MET Chi-restraints excluded: chain C residue 37 TYR Chi-restraints excluded: chain C residue 120 LEU Chi-restraints excluded: chain C residue 141 GLU Chi-restraints excluded: chain C residue 142 ILE Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 228 VAL Chi-restraints excluded: chain C residue 230 MET Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 402 ASN Chi-restraints excluded: chain C residue 474 LEU Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 514 PHE Chi-restraints excluded: chain D residue 37 TYR Chi-restraints excluded: chain D residue 64 VAL Chi-restraints excluded: chain D residue 113 ASP Chi-restraints excluded: chain D residue 120 LEU Chi-restraints excluded: chain D residue 131 ILE Chi-restraints excluded: chain D residue 132 VAL Chi-restraints excluded: chain D residue 134 VAL Chi-restraints excluded: chain D residue 141 GLU Chi-restraints excluded: chain D residue 142 ILE Chi-restraints excluded: chain D residue 227 VAL Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 232 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 418 ARG Chi-restraints excluded: chain D residue 467 ILE Chi-restraints excluded: chain D residue 480 ASP Chi-restraints excluded: chain D residue 486 VAL Chi-restraints excluded: chain D residue 514 PHE Chi-restraints excluded: chain D residue 532 LYS Chi-restraints excluded: chain E residue 12 GLN Chi-restraints excluded: chain E residue 37 TYR Chi-restraints excluded: chain E residue 38 PHE Chi-restraints excluded: chain E residue 64 VAL Chi-restraints excluded: chain E residue 227 VAL Chi-restraints excluded: chain E residue 402 ASN Chi-restraints excluded: chain E residue 418 ARG Chi-restraints excluded: chain E residue 467 ILE Chi-restraints excluded: chain E residue 471 GLU Chi-restraints excluded: chain E residue 474 LEU Chi-restraints excluded: chain E residue 486 VAL Chi-restraints excluded: chain E residue 491 ASN Chi-restraints excluded: chain F residue 37 TYR Chi-restraints excluded: chain F residue 120 LEU Chi-restraints excluded: chain F residue 141 GLU Chi-restraints excluded: chain F residue 227 VAL Chi-restraints excluded: chain F residue 228 VAL Chi-restraints excluded: chain F residue 230 MET Chi-restraints excluded: chain F residue 373 VAL Chi-restraints excluded: chain F residue 402 ASN Chi-restraints excluded: chain F residue 474 LEU Chi-restraints excluded: chain F residue 480 ASP Chi-restraints excluded: chain F residue 486 VAL Chi-restraints excluded: chain F residue 514 PHE Chi-restraints excluded: chain G residue 37 TYR Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 120 LEU Chi-restraints excluded: chain G residue 131 ILE Chi-restraints excluded: chain G residue 132 VAL Chi-restraints excluded: chain G residue 142 ILE Chi-restraints excluded: chain G residue 227 VAL Chi-restraints excluded: chain G residue 228 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 402 ASN Chi-restraints excluded: chain G residue 418 ARG Chi-restraints excluded: chain G residue 467 ILE Chi-restraints excluded: chain G residue 480 ASP Chi-restraints excluded: chain G residue 486 VAL Chi-restraints excluded: chain G residue 514 PHE Chi-restraints excluded: chain G residue 532 LYS Chi-restraints excluded: chain H residue 12 GLN Chi-restraints excluded: chain H residue 37 TYR Chi-restraints excluded: chain H residue 38 PHE Chi-restraints excluded: chain H residue 64 VAL Chi-restraints excluded: chain H residue 227 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 402 ASN Chi-restraints excluded: chain H residue 418 ARG Chi-restraints excluded: chain H residue 467 ILE Chi-restraints excluded: chain H residue 471 GLU Chi-restraints excluded: chain H residue 474 LEU Chi-restraints excluded: chain H residue 480 ASP Chi-restraints excluded: chain H residue 486 VAL Chi-restraints excluded: chain H residue 491 ASN Chi-restraints excluded: chain I residue 37 TYR Chi-restraints excluded: chain I residue 81 ASP Chi-restraints excluded: chain I residue 120 LEU Chi-restraints excluded: chain I residue 142 ILE Chi-restraints excluded: chain I residue 227 VAL Chi-restraints excluded: chain I residue 228 VAL Chi-restraints excluded: chain I residue 230 MET Chi-restraints excluded: chain I residue 367 ILE Chi-restraints excluded: chain I residue 373 VAL Chi-restraints excluded: chain I residue 402 ASN Chi-restraints excluded: chain I residue 433 ASP Chi-restraints excluded: chain I residue 474 LEU Chi-restraints excluded: chain I residue 480 ASP Chi-restraints excluded: chain I residue 486 VAL Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain J residue 37 TYR Chi-restraints excluded: chain J residue 64 VAL Chi-restraints excluded: chain J residue 96 ASP Chi-restraints excluded: chain J residue 113 ASP Chi-restraints excluded: chain J residue 120 LEU Chi-restraints excluded: chain J residue 131 ILE Chi-restraints excluded: chain J residue 132 VAL Chi-restraints excluded: chain J residue 141 GLU Chi-restraints excluded: chain J residue 142 ILE Chi-restraints excluded: chain J residue 227 VAL Chi-restraints excluded: chain J residue 228 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 373 VAL Chi-restraints excluded: chain J residue 395 VAL Chi-restraints excluded: chain J residue 402 ASN Chi-restraints excluded: chain J residue 418 ARG Chi-restraints excluded: chain J residue 480 ASP Chi-restraints excluded: chain J residue 486 VAL Chi-restraints excluded: chain J residue 514 PHE Chi-restraints excluded: chain K residue 12 GLN Chi-restraints excluded: chain K residue 37 TYR Chi-restraints excluded: chain K residue 38 PHE Chi-restraints excluded: chain K residue 96 ASP Chi-restraints excluded: chain K residue 142 ILE Chi-restraints excluded: chain K residue 227 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 402 ASN Chi-restraints excluded: chain K residue 418 ARG Chi-restraints excluded: chain K residue 467 ILE Chi-restraints excluded: chain K residue 471 GLU Chi-restraints excluded: chain K residue 474 LEU Chi-restraints excluded: chain K residue 480 ASP Chi-restraints excluded: chain K residue 486 VAL Chi-restraints excluded: chain K residue 491 ASN Chi-restraints excluded: chain K residue 523 MET Chi-restraints excluded: chain L residue 37 TYR Chi-restraints excluded: chain L residue 120 LEU Chi-restraints excluded: chain L residue 142 ILE Chi-restraints excluded: chain L residue 151 PHE Chi-restraints excluded: chain L residue 227 VAL Chi-restraints excluded: chain L residue 228 VAL Chi-restraints excluded: chain L residue 230 MET Chi-restraints excluded: chain L residue 257 LEU Chi-restraints excluded: chain L residue 373 VAL Chi-restraints excluded: chain L residue 395 VAL Chi-restraints excluded: chain L residue 402 ASN Chi-restraints excluded: chain L residue 474 LEU Chi-restraints excluded: chain L residue 486 VAL Chi-restraints excluded: chain L residue 514 PHE Chi-restraints excluded: chain M residue 43 MET Chi-restraints excluded: chain M residue 49 LEU Chi-restraints excluded: chain M residue 65 GLU Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 83 THR Chi-restraints excluded: chain M residue 107 ASN Chi-restraints excluded: chain M residue 125 SER Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 133 ASP Chi-restraints excluded: chain M residue 180 VAL Chi-restraints excluded: chain N residue 49 LEU Chi-restraints excluded: chain N residue 83 THR Chi-restraints excluded: chain N residue 107 ASN Chi-restraints excluded: chain N residue 180 VAL Chi-restraints excluded: chain O residue 69 ILE Chi-restraints excluded: chain O residue 83 THR Chi-restraints excluded: chain O residue 88 THR Chi-restraints excluded: chain O residue 107 ASN Chi-restraints excluded: chain O residue 122 THR Chi-restraints excluded: chain O residue 180 VAL Chi-restraints excluded: chain P residue 43 MET Chi-restraints excluded: chain P residue 65 GLU Chi-restraints excluded: chain P residue 83 THR Chi-restraints excluded: chain P residue 88 THR Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 125 SER Chi-restraints excluded: chain P residue 129 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain Q residue 83 THR Chi-restraints excluded: chain Q residue 88 THR Chi-restraints excluded: chain Q residue 107 ASN Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 122 THR Chi-restraints excluded: chain Q residue 180 VAL Chi-restraints excluded: chain R residue 43 MET Chi-restraints excluded: chain R residue 83 THR Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain R residue 125 SER Chi-restraints excluded: chain R residue 180 VAL Chi-restraints excluded: chain S residue 43 MET Chi-restraints excluded: chain S residue 83 THR Chi-restraints excluded: chain S residue 117 THR Chi-restraints excluded: chain S residue 180 VAL Chi-restraints excluded: chain T residue 43 MET Chi-restraints excluded: chain T residue 49 LEU Chi-restraints excluded: chain T residue 69 ILE Chi-restraints excluded: chain T residue 83 THR Chi-restraints excluded: chain T residue 107 ASN Chi-restraints excluded: chain T residue 129 LEU Chi-restraints excluded: chain T residue 180 VAL Chi-restraints excluded: chain U residue 83 THR Chi-restraints excluded: chain U residue 88 THR Chi-restraints excluded: chain U residue 107 ASN Chi-restraints excluded: chain U residue 109 VAL Chi-restraints excluded: chain U residue 122 THR Chi-restraints excluded: chain U residue 160 ARG Chi-restraints excluded: chain U residue 180 VAL Chi-restraints excluded: chain V residue 43 MET Chi-restraints excluded: chain V residue 83 THR Chi-restraints excluded: chain V residue 107 ASN Chi-restraints excluded: chain V residue 122 THR Chi-restraints excluded: chain V residue 180 VAL Chi-restraints excluded: chain W residue 83 THR Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 109 VAL Chi-restraints excluded: chain W residue 122 THR Chi-restraints excluded: chain W residue 180 VAL Chi-restraints excluded: chain X residue 43 MET Chi-restraints excluded: chain X residue 65 GLU Chi-restraints excluded: chain X residue 69 ILE Chi-restraints excluded: chain X residue 83 THR Chi-restraints excluded: chain X residue 107 ASN Chi-restraints excluded: chain X residue 125 SER Chi-restraints excluded: chain X residue 129 LEU Chi-restraints excluded: chain X residue 180 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 529 optimal weight: 0.6980 chunk 709 optimal weight: 10.0000 chunk 204 optimal weight: 6.9990 chunk 614 optimal weight: 4.9990 chunk 98 optimal weight: 0.9980 chunk 185 optimal weight: 3.9990 chunk 667 optimal weight: 10.0000 chunk 279 optimal weight: 5.9990 chunk 685 optimal weight: 10.0000 chunk 84 optimal weight: 5.9990 chunk 122 optimal weight: 0.0770 overall best weight: 2.1542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 402 ASN ** A 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 547 GLN ** B 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 402 ASN ** D 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 547 GLN E 402 ASN ** E 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 547 GLN H 370 ASN ** H 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 402 ASN ** I 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 547 GLN K 402 ASN ** K 496 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 402 ASN ** M 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 124 ASN O 13 GLN ** P 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 124 ASN S 80 GLN ** X 108 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3426 r_free = 0.3426 target = 0.138474 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3099 r_free = 0.3099 target = 0.112348 restraints weight = 91886.222| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3132 r_free = 0.3132 target = 0.114812 restraints weight = 55392.633| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3152 r_free = 0.3152 target = 0.116350 restraints weight = 39318.793| |-----------------------------------------------------------------------------| r_work (final): 0.3149 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8094 moved from start: 0.3718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 69432 Z= 0.202 Angle : 0.621 12.991 93864 Z= 0.307 Chirality : 0.044 0.180 9948 Planarity : 0.004 0.046 12564 Dihedral : 5.177 53.049 9496 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 7.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.06 % Favored : 91.94 % Rotamer: Outliers : 4.34 % Allowed : 20.51 % Favored : 75.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % 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: -3.20 (0.08), residues: 8412 helix: -1.83 (0.09), residues: 3372 sheet: -0.53 (0.20), residues: 624 loop : -2.66 (0.08), residues: 4416 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP A 244 HIS 0.004 0.001 HIS N 108 PHE 0.019 0.001 PHE E 440 TYR 0.031 0.001 TYR E 122 ARG 0.006 0.000 ARG B 146 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23380.13 seconds wall clock time: 405 minutes 8.99 seconds (24308.99 seconds total)