Starting phenix.real_space_refine on Sun Mar 24 07:29:56 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n6w_3595/03_2024/5n6w_3595.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n6w_3595/03_2024/5n6w_3595.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n6w_3595/03_2024/5n6w_3595.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n6w_3595/03_2024/5n6w_3595.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n6w_3595/03_2024/5n6w_3595.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5n6w_3595/03_2024/5n6w_3595.pdb" } resolution = 4.2 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= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians S 112 5.16 5 C 13216 2.51 5 N 3600 2.21 5 O 3792 1.98 5 H 20032 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 118": "OD1" <-> "OD2" Residue "A TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "A TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 118": "OD1" <-> "OD2" Residue "B TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 118": "OD1" <-> "OD2" Residue "C TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "C TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 118": "OD1" <-> "OD2" Residue "D TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "E PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 118": "OD1" <-> "OD2" Residue "E TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "E TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "F PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 118": "OD1" <-> "OD2" Residue "F TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "F TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "G PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ASP 118": "OD1" <-> "OD2" Residue "G TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "G TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "H PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 118": "OD1" <-> "OD2" Residue "H TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "H TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "I PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ASP 118": "OD1" <-> "OD2" Residue "I TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "I TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "I ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "J PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J ASP 118": "OD1" <-> "OD2" Residue "J TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "J TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "J ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "K PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K ASP 118": "OD1" <-> "OD2" Residue "K TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "K TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ASP 118": "OD1" <-> "OD2" Residue "L TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "L TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "L ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "M PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M ASP 118": "OD1" <-> "OD2" Residue "M TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "M TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "M ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "N PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N ASP 118": "OD1" <-> "OD2" Residue "N TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "N TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "N ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "O PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O ASP 118": "OD1" <-> "OD2" Residue "O TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "O TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "O ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "P PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P PHE 108": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ASP 118": "OD1" <-> "OD2" Residue "P TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ARG 160": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "P TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "P ARG 209": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 40752 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "B" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "C" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "D" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "E" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "F" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "G" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "H" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "I" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "J" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "K" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "L" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "M" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "N" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "O" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Chain: "P" Number of atoms: 2547 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 2547 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 7, 'TRANS': 149} Time building chain proxies: 17.69, per 1000 atoms: 0.43 Number of scatterers: 40752 At special positions: 0 Unit cell: (145.77, 145.77, 86.43, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 112 16.00 O 3792 8.00 N 3600 7.00 C 13216 6.00 H 20032 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=16, symmetry=0 Simple disulfide: pdb=" SG CYS A 63 " - pdb=" SG CYS A 219 " distance=2.03 Simple disulfide: pdb=" SG CYS B 63 " - pdb=" SG CYS B 219 " distance=2.03 Simple disulfide: pdb=" SG CYS C 63 " - pdb=" SG CYS C 219 " distance=2.03 Simple disulfide: pdb=" SG CYS D 63 " - pdb=" SG CYS D 219 " distance=2.03 Simple disulfide: pdb=" SG CYS E 63 " - pdb=" SG CYS E 219 " distance=2.03 Simple disulfide: pdb=" SG CYS F 63 " - pdb=" SG CYS F 219 " distance=2.03 Simple disulfide: pdb=" SG CYS G 63 " - pdb=" SG CYS G 219 " distance=2.03 Simple disulfide: pdb=" SG CYS H 63 " - pdb=" SG CYS H 219 " distance=2.03 Simple disulfide: pdb=" SG CYS I 63 " - pdb=" SG CYS I 219 " distance=2.03 Simple disulfide: pdb=" SG CYS J 63 " - pdb=" SG CYS J 219 " distance=2.03 Simple disulfide: pdb=" SG CYS K 63 " - pdb=" SG CYS K 219 " distance=2.03 Simple disulfide: pdb=" SG CYS L 63 " - pdb=" SG CYS L 219 " distance=2.03 Simple disulfide: pdb=" SG CYS M 63 " - pdb=" SG CYS M 219 " distance=2.03 Simple disulfide: pdb=" SG CYS N 63 " - pdb=" SG CYS N 219 " distance=2.03 Simple disulfide: pdb=" SG CYS O 63 " - pdb=" SG CYS O 219 " distance=2.03 Simple disulfide: pdb=" SG CYS P 63 " - pdb=" SG CYS P 219 " distance=2.03 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: 27.83 Conformation dependent library (CDL) restraints added in 3.9 seconds 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4704 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 32 sheets defined 0.0% alpha, 10.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.85 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 194 through 196 removed outlier: 3.922A pdb=" N ILE A 194 " --> pdb=" O ILE A 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER A 196 " --> pdb=" O LYS A 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU A 217 " --> pdb=" O SER A 134 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 163 through 164 removed outlier: 3.889A pdb=" N TRP A 163 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR A 155 " --> pdb=" O TRP A 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG A 200 " --> pdb=" O GLN A 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG A 156 " --> pdb=" O PHE A 198 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N PHE A 198 " --> pdb=" O ARG A 156 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE B 194 " --> pdb=" O ILE B 133 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER B 196 " --> pdb=" O LYS B 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU B 217 " --> pdb=" O SER B 134 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 163 through 164 removed outlier: 3.890A pdb=" N TRP B 163 " --> pdb=" O TYR B 155 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR B 155 " --> pdb=" O TRP B 163 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG B 200 " --> pdb=" O GLN B 154 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG B 156 " --> pdb=" O PHE B 198 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N PHE B 198 " --> pdb=" O ARG B 156 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 194 through 196 removed outlier: 3.920A pdb=" N ILE C 194 " --> pdb=" O ILE C 133 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER C 196 " --> pdb=" O LYS C 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU C 217 " --> pdb=" O SER C 134 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 163 through 164 removed outlier: 3.890A pdb=" N TRP C 163 " --> pdb=" O TYR C 155 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR C 155 " --> pdb=" O TRP C 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG C 200 " --> pdb=" O GLN C 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG C 156 " --> pdb=" O PHE C 198 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N PHE C 198 " --> pdb=" O ARG C 156 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'D' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE D 194 " --> pdb=" O ILE D 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER D 196 " --> pdb=" O LYS D 131 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N LEU D 217 " --> pdb=" O SER D 134 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'D' and resid 163 through 164 removed outlier: 3.891A pdb=" N TRP D 163 " --> pdb=" O TYR D 155 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N TYR D 155 " --> pdb=" O TRP D 163 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG D 200 " --> pdb=" O GLN D 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG D 156 " --> pdb=" O PHE D 198 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N PHE D 198 " --> pdb=" O ARG D 156 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 194 through 196 removed outlier: 3.927A pdb=" N ILE E 194 " --> pdb=" O ILE E 133 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER E 196 " --> pdb=" O LYS E 131 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LEU E 217 " --> pdb=" O SER E 134 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'E' and resid 163 through 164 removed outlier: 3.886A pdb=" N TRP E 163 " --> pdb=" O TYR E 155 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N TYR E 155 " --> pdb=" O TRP E 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG E 200 " --> pdb=" O GLN E 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG E 156 " --> pdb=" O PHE E 198 " (cutoff:3.500A) removed outlier: 4.367A pdb=" N PHE E 198 " --> pdb=" O ARG E 156 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'F' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE F 194 " --> pdb=" O ILE F 133 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N SER F 196 " --> pdb=" O LYS F 131 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N LEU F 217 " --> pdb=" O SER F 134 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 163 through 164 removed outlier: 3.905A pdb=" N TRP F 163 " --> pdb=" O TYR F 155 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N TYR F 155 " --> pdb=" O TRP F 163 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG F 200 " --> pdb=" O GLN F 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG F 156 " --> pdb=" O PHE F 198 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N PHE F 198 " --> pdb=" O ARG F 156 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 194 through 196 removed outlier: 3.923A pdb=" N ILE G 194 " --> pdb=" O ILE G 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER G 196 " --> pdb=" O LYS G 131 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N LEU G 217 " --> pdb=" O SER G 134 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 163 through 164 removed outlier: 3.891A pdb=" N TRP G 163 " --> pdb=" O TYR G 155 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR G 155 " --> pdb=" O TRP G 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG G 200 " --> pdb=" O GLN G 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG G 156 " --> pdb=" O PHE G 198 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N PHE G 198 " --> pdb=" O ARG G 156 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'H' and resid 194 through 196 removed outlier: 3.923A pdb=" N ILE H 194 " --> pdb=" O ILE H 133 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N SER H 196 " --> pdb=" O LYS H 131 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N LEU H 217 " --> pdb=" O SER H 134 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'H' and resid 163 through 164 removed outlier: 3.890A pdb=" N TRP H 163 " --> pdb=" O TYR H 155 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TYR H 155 " --> pdb=" O TRP H 163 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG H 200 " --> pdb=" O GLN H 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG H 156 " --> pdb=" O PHE H 198 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N PHE H 198 " --> pdb=" O ARG H 156 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'I' and resid 194 through 196 removed outlier: 3.920A pdb=" N ILE I 194 " --> pdb=" O ILE I 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER I 196 " --> pdb=" O LYS I 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU I 217 " --> pdb=" O SER I 134 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'I' and resid 163 through 164 removed outlier: 3.889A pdb=" N TRP I 163 " --> pdb=" O TYR I 155 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR I 155 " --> pdb=" O TRP I 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG I 200 " --> pdb=" O GLN I 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG I 156 " --> pdb=" O PHE I 198 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N PHE I 198 " --> pdb=" O ARG I 156 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'J' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE J 194 " --> pdb=" O ILE J 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER J 196 " --> pdb=" O LYS J 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU J 217 " --> pdb=" O SER J 134 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'J' and resid 163 through 164 removed outlier: 3.893A pdb=" N TRP J 163 " --> pdb=" O TYR J 155 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N TYR J 155 " --> pdb=" O TRP J 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG J 200 " --> pdb=" O GLN J 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG J 156 " --> pdb=" O PHE J 198 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N PHE J 198 " --> pdb=" O ARG J 156 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'K' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE K 194 " --> pdb=" O ILE K 133 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER K 196 " --> pdb=" O LYS K 131 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N LEU K 217 " --> pdb=" O SER K 134 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'K' and resid 163 through 164 removed outlier: 3.890A pdb=" N TRP K 163 " --> pdb=" O TYR K 155 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TYR K 155 " --> pdb=" O TRP K 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG K 200 " --> pdb=" O GLN K 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG K 156 " --> pdb=" O PHE K 198 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N PHE K 198 " --> pdb=" O ARG K 156 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE L 194 " --> pdb=" O ILE L 133 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER L 196 " --> pdb=" O LYS L 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU L 217 " --> pdb=" O SER L 134 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'L' and resid 163 through 164 removed outlier: 3.889A pdb=" N TRP L 163 " --> pdb=" O TYR L 155 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N TYR L 155 " --> pdb=" O TRP L 163 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ARG L 200 " --> pdb=" O GLN L 154 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG L 156 " --> pdb=" O PHE L 198 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N PHE L 198 " --> pdb=" O ARG L 156 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'M' and resid 194 through 196 removed outlier: 3.922A pdb=" N ILE M 194 " --> pdb=" O ILE M 133 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER M 196 " --> pdb=" O LYS M 131 " (cutoff:3.500A) removed outlier: 4.967A pdb=" N LEU M 217 " --> pdb=" O SER M 134 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'M' and resid 163 through 164 removed outlier: 3.905A pdb=" N TRP M 163 " --> pdb=" O TYR M 155 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N TYR M 155 " --> pdb=" O TRP M 163 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ARG M 200 " --> pdb=" O GLN M 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG M 156 " --> pdb=" O PHE M 198 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N PHE M 198 " --> pdb=" O ARG M 156 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'N' and resid 194 through 196 removed outlier: 3.923A pdb=" N ILE N 194 " --> pdb=" O ILE N 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER N 196 " --> pdb=" O LYS N 131 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N LEU N 217 " --> pdb=" O SER N 134 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'N' and resid 163 through 164 removed outlier: 3.906A pdb=" N TRP N 163 " --> pdb=" O TYR N 155 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N TYR N 155 " --> pdb=" O TRP N 163 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG N 200 " --> pdb=" O GLN N 154 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG N 156 " --> pdb=" O PHE N 198 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N PHE N 198 " --> pdb=" O ARG N 156 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'O' and resid 194 through 196 removed outlier: 3.921A pdb=" N ILE O 194 " --> pdb=" O ILE O 133 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N SER O 196 " --> pdb=" O LYS O 131 " (cutoff:3.500A) removed outlier: 4.966A pdb=" N LEU O 217 " --> pdb=" O SER O 134 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'O' and resid 163 through 164 removed outlier: 3.890A pdb=" N TRP O 163 " --> pdb=" O TYR O 155 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TYR O 155 " --> pdb=" O TRP O 163 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ARG O 200 " --> pdb=" O GLN O 154 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG O 156 " --> pdb=" O PHE O 198 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N PHE O 198 " --> pdb=" O ARG O 156 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'P' and resid 194 through 196 removed outlier: 3.918A pdb=" N ILE P 194 " --> pdb=" O ILE P 133 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N SER P 196 " --> pdb=" O LYS P 131 " (cutoff:3.500A) removed outlier: 4.968A pdb=" N LEU P 217 " --> pdb=" O SER P 134 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'P' and resid 163 through 164 removed outlier: 3.897A pdb=" N TRP P 163 " --> pdb=" O TYR P 155 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR P 155 " --> pdb=" O TRP P 163 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ARG P 200 " --> pdb=" O GLN P 154 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ARG P 156 " --> pdb=" O PHE P 198 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N PHE P 198 " --> pdb=" O ARG P 156 " (cutoff:3.500A) 64 hydrogen bonds defined for protein. 144 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: 12.64 Time building geometry restraints manager: 29.19 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 19984 1.03 - 1.23: 80 1.23 - 1.42: 9376 1.42 - 1.62: 11744 1.62 - 1.81: 144 Bond restraints: 41328 Sorted by residual: bond pdb=" N GLY I 140 " pdb=" CA GLY I 140 " ideal model delta sigma weight residual 1.445 1.452 -0.007 8.30e-03 1.45e+04 7.43e-01 bond pdb=" N GLY H 140 " pdb=" CA GLY H 140 " ideal model delta sigma weight residual 1.445 1.452 -0.007 8.30e-03 1.45e+04 7.33e-01 bond pdb=" N GLY N 140 " pdb=" CA GLY N 140 " ideal model delta sigma weight residual 1.445 1.452 -0.007 8.30e-03 1.45e+04 7.09e-01 bond pdb=" N GLY P 140 " pdb=" CA GLY P 140 " ideal model delta sigma weight residual 1.445 1.451 -0.007 8.30e-03 1.45e+04 6.62e-01 bond pdb=" N GLY M 140 " pdb=" CA GLY M 140 " ideal model delta sigma weight residual 1.445 1.451 -0.007 8.30e-03 1.45e+04 6.47e-01 ... (remaining 41323 not shown) Histogram of bond angle deviations from ideal: 100.84 - 107.46: 1428 107.46 - 114.09: 47955 114.09 - 120.72: 12753 120.72 - 127.35: 11768 127.35 - 133.97: 384 Bond angle restraints: 74288 Sorted by residual: angle pdb=" N TRP C 92 " pdb=" CA TRP C 92 " pdb=" C TRP C 92 " ideal model delta sigma weight residual 114.56 110.93 3.63 1.27e+00 6.20e-01 8.15e+00 angle pdb=" N TRP E 92 " pdb=" CA TRP E 92 " pdb=" C TRP E 92 " ideal model delta sigma weight residual 114.56 110.93 3.63 1.27e+00 6.20e-01 8.15e+00 angle pdb=" N TRP H 92 " pdb=" CA TRP H 92 " pdb=" C TRP H 92 " ideal model delta sigma weight residual 114.56 110.94 3.62 1.27e+00 6.20e-01 8.14e+00 angle pdb=" N TRP L 92 " pdb=" CA TRP L 92 " pdb=" C TRP L 92 " ideal model delta sigma weight residual 114.56 110.96 3.60 1.27e+00 6.20e-01 8.03e+00 angle pdb=" N TRP P 92 " pdb=" CA TRP P 92 " pdb=" C TRP P 92 " ideal model delta sigma weight residual 114.56 110.97 3.59 1.27e+00 6.20e-01 8.00e+00 ... (remaining 74283 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.61: 18272 10.61 - 21.22: 768 21.22 - 31.83: 253 31.83 - 42.44: 115 42.44 - 53.05: 112 Dihedral angle restraints: 19520 sinusoidal: 10464 harmonic: 9056 Sorted by residual: dihedral pdb=" SG CYS H 63 " pdb=" CB CYS H 219 " pdb=" SG CYS H 219 " pdb=" CA CYS H 219 " ideal model delta sinusoidal sigma weight residual -73.00 -117.66 44.66 1 2.00e+01 2.50e-03 6.93e+00 dihedral pdb=" SG CYS E 63 " pdb=" CB CYS E 219 " pdb=" SG CYS E 219 " pdb=" CA CYS E 219 " ideal model delta sinusoidal sigma weight residual -73.00 -117.65 44.65 1 2.00e+01 2.50e-03 6.93e+00 dihedral pdb=" SG CYS A 63 " pdb=" CB CYS A 219 " pdb=" SG CYS A 219 " pdb=" CA CYS A 219 " ideal model delta sinusoidal sigma weight residual -73.00 -117.64 44.64 1 2.00e+01 2.50e-03 6.92e+00 ... (remaining 19517 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.026: 1919 0.026 - 0.052: 717 0.052 - 0.079: 68 0.079 - 0.105: 172 0.105 - 0.131: 148 Chirality restraints: 3024 Sorted by residual: chirality pdb=" CA ILE E 125 " pdb=" N ILE E 125 " pdb=" C ILE E 125 " pdb=" CB ILE E 125 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.29e-01 chirality pdb=" CA ILE D 125 " pdb=" N ILE D 125 " pdb=" C ILE D 125 " pdb=" CB ILE D 125 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.29e-01 chirality pdb=" CA ILE O 125 " pdb=" N ILE O 125 " pdb=" C ILE O 125 " pdb=" CB ILE O 125 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 4.24e-01 ... (remaining 3021 not shown) Planarity restraints: 6064 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN G 187 " 0.142 2.00e-02 2.50e+03 1.59e-01 3.81e+02 pdb=" CD GLN G 187 " -0.008 2.00e-02 2.50e+03 pdb=" OE1 GLN G 187 " -0.139 2.00e-02 2.50e+03 pdb=" NE2 GLN G 187 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN G 187 " -0.236 2.00e-02 2.50e+03 pdb="HE22 GLN G 187 " 0.239 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN L 187 " 0.142 2.00e-02 2.50e+03 1.59e-01 3.80e+02 pdb=" CD GLN L 187 " -0.009 2.00e-02 2.50e+03 pdb=" OE1 GLN L 187 " -0.139 2.00e-02 2.50e+03 pdb=" NE2 GLN L 187 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN L 187 " -0.236 2.00e-02 2.50e+03 pdb="HE22 GLN L 187 " 0.239 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN D 187 " 0.142 2.00e-02 2.50e+03 1.59e-01 3.80e+02 pdb=" CD GLN D 187 " -0.008 2.00e-02 2.50e+03 pdb=" OE1 GLN D 187 " -0.139 2.00e-02 2.50e+03 pdb=" NE2 GLN D 187 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN D 187 " -0.236 2.00e-02 2.50e+03 pdb="HE22 GLN D 187 " 0.239 2.00e-02 2.50e+03 ... (remaining 6061 not shown) Histogram of nonbonded interaction distances: 1.72 - 2.30: 6348 2.30 - 2.87: 91425 2.87 - 3.45: 91171 3.45 - 4.02: 124081 4.02 - 4.60: 190048 Nonbonded interactions: 503073 Sorted by model distance: nonbonded pdb=" O ALA E 98 " pdb=" HE ARG E 102 " model vdw 1.720 1.850 nonbonded pdb=" O ALA H 98 " pdb=" HE ARG H 102 " model vdw 1.721 1.850 nonbonded pdb=" O ALA M 98 " pdb=" HE ARG M 102 " model vdw 1.721 1.850 nonbonded pdb=" O ALA C 98 " pdb=" HE ARG C 102 " model vdw 1.721 1.850 nonbonded pdb=" O ALA P 98 " pdb=" HE ARG P 102 " model vdw 1.721 1.850 ... (remaining 503068 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' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' } 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: 0.920 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: 0.590 Extract box with map and model: 6.090 Check model and map are aligned: 0.630 Set scattering table: 0.390 Process input model: 111.010 Find NCS groups from input model: 1.550 Set up NCS constraints: 0.220 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: 0.000 Load rotamer database and sin/cos tables:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 124.320 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2845 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 : 0.001 0.013 21296 Z= 0.099 Angle : 0.360 3.625 28928 Z= 0.217 Chirality : 0.041 0.131 3024 Planarity : 0.001 0.011 3680 Dihedral : 4.916 31.060 7792 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 3.73 Ramachandran Plot: Outliers : 2.58 % Allowed : 17.70 % Favored : 79.72 % Rotamer: Outliers : 0.00 % Allowed : 2.80 % Favored : 97.20 % 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: -5.61 (0.12), residues: 2480 helix: None (None), residues: 0 sheet: -4.79 (0.17), residues: 160 loop : -4.14 (0.10), residues: 2320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.001 0.000 TRP K 163 HIS 0.001 0.000 HIS E 66 PHE 0.001 0.000 PHE K 116 TYR 0.003 0.000 TYR N 166 ARG 0.001 0.000 ARG K 213 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 782 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 782 time to evaluate : 3.060 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 130 ILE cc_start: 0.6763 (mt) cc_final: 0.4879 (mt) REVERT: C 130 ILE cc_start: 0.6615 (mt) cc_final: 0.4687 (mt) REVERT: D 130 ILE cc_start: 0.6388 (mt) cc_final: 0.4512 (mt) REVERT: D 199 ILE cc_start: 0.6200 (mt) cc_final: 0.5969 (mt) REVERT: E 121 GLN cc_start: 0.6261 (tp40) cc_final: 0.5909 (tm-30) REVERT: J 199 ILE cc_start: 0.6404 (mt) cc_final: 0.6168 (mt) REVERT: L 126 ASP cc_start: 0.5095 (t0) cc_final: 0.4871 (t0) outliers start: 0 outliers final: 0 residues processed: 782 average time/residue: 0.8605 time to fit residues: 959.3926 Evaluate side-chains 538 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 538 time to evaluate : 3.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 202 optimal weight: 4.9990 chunk 181 optimal weight: 9.9990 chunk 100 optimal weight: 8.9990 chunk 62 optimal weight: 4.9990 chunk 122 optimal weight: 5.9990 chunk 97 optimal weight: 3.9990 chunk 188 optimal weight: 3.9990 chunk 72 optimal weight: 4.9990 chunk 114 optimal weight: 0.9980 chunk 140 optimal weight: 4.9990 chunk 217 optimal weight: 7.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN A 187 GLN B 187 GLN C 187 GLN D 187 GLN E 187 GLN F 187 GLN G 85 ASN G 187 GLN H 187 GLN I 187 GLN J 121 GLN J 187 GLN K 187 GLN L 187 GLN M 187 GLN N 187 GLN O 187 GLN P 187 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4087 moved from start: 0.6491 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 21296 Z= 0.418 Angle : 0.829 9.200 28928 Z= 0.439 Chirality : 0.047 0.164 3024 Planarity : 0.009 0.151 3680 Dihedral : 5.065 23.486 2784 Min Nonbonded Distance : 1.850 Molprobity Statistics. All-atom Clashscore : 26.81 Ramachandran Plot: Outliers : 1.53 % Allowed : 9.27 % Favored : 89.19 % Rotamer: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % 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: -4.68 (0.13), residues: 2480 helix: None (None), residues: 0 sheet: -2.22 (0.19), residues: 160 loop : -3.60 (0.11), residues: 2320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP D 122 HIS 0.007 0.002 HIS N 66 PHE 0.024 0.004 PHE K 198 TYR 0.017 0.002 TYR J 155 ARG 0.013 0.001 ARG E 156 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 688 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 688 time to evaluate : 3.157 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 136 ILE cc_start: 0.6848 (tt) cc_final: 0.5671 (tt) REVERT: E 130 ILE cc_start: 0.6187 (mt) cc_final: 0.5687 (mt) REVERT: E 136 ILE cc_start: 0.6325 (tt) cc_final: 0.6065 (tt) REVERT: E 214 MET cc_start: 0.5960 (tmm) cc_final: 0.5642 (tmm) REVERT: F 136 ILE cc_start: 0.6027 (tt) cc_final: 0.5733 (tt) REVERT: G 215 GLU cc_start: 0.4657 (tp30) cc_final: 0.4139 (tp30) REVERT: H 208 VAL cc_start: 0.7183 (t) cc_final: 0.6936 (t) REVERT: K 123 LEU cc_start: 0.5520 (pt) cc_final: 0.5107 (pt) REVERT: K 136 ILE cc_start: 0.6592 (tt) cc_final: 0.6357 (tt) REVERT: M 123 LEU cc_start: 0.6142 (pt) cc_final: 0.5751 (pt) REVERT: M 136 ILE cc_start: 0.6029 (tt) cc_final: 0.5812 (tt) REVERT: N 136 ILE cc_start: 0.6375 (tt) cc_final: 0.6152 (tt) outliers start: 0 outliers final: 0 residues processed: 688 average time/residue: 0.8568 time to fit residues: 855.0607 Evaluate side-chains 529 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 529 time to evaluate : 3.137 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 121 optimal weight: 3.9990 chunk 67 optimal weight: 3.9990 chunk 181 optimal weight: 5.9990 chunk 148 optimal weight: 5.9990 chunk 60 optimal weight: 0.9990 chunk 218 optimal weight: 8.9990 chunk 235 optimal weight: 9.9990 chunk 194 optimal weight: 0.3980 chunk 216 optimal weight: 5.9990 chunk 74 optimal weight: 4.9990 chunk 175 optimal weight: 6.9990 overall best weight: 2.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 124 GLN ** K 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 124 GLN O 124 GLN ** O 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4344 moved from start: 0.8248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 21296 Z= 0.270 Angle : 0.561 4.177 28928 Z= 0.296 Chirality : 0.042 0.174 3024 Planarity : 0.005 0.055 3680 Dihedral : 4.350 16.003 2784 Min Nonbonded Distance : 1.948 Molprobity Statistics. All-atom Clashscore : 15.94 Ramachandran Plot: Outliers : 0.97 % Allowed : 13.83 % Favored : 85.20 % Rotamer: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % 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: -4.41 (0.13), residues: 2480 helix: None (None), residues: 0 sheet: -2.05 (0.20), residues: 224 loop : -3.41 (0.11), residues: 2256 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP J 122 HIS 0.009 0.002 HIS I 207 PHE 0.011 0.002 PHE H 176 TYR 0.021 0.001 TYR H 155 ARG 0.017 0.001 ARG H 156 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 651 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 651 time to evaluate : 3.553 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 125 ILE cc_start: 0.6204 (mt) cc_final: 0.5834 (mm) REVERT: F 125 ILE cc_start: 0.6430 (mp) cc_final: 0.5654 (mp) REVERT: G 215 GLU cc_start: 0.3970 (tp30) cc_final: 0.3683 (mm-30) REVERT: K 123 LEU cc_start: 0.5972 (pt) cc_final: 0.5740 (pt) REVERT: L 215 GLU cc_start: 0.3753 (tp30) cc_final: 0.3536 (tp30) REVERT: P 136 ILE cc_start: 0.7282 (tt) cc_final: 0.7065 (tt) outliers start: 0 outliers final: 0 residues processed: 651 average time/residue: 0.8190 time to fit residues: 781.9914 Evaluate side-chains 523 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 523 time to evaluate : 3.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 215 optimal weight: 7.9990 chunk 164 optimal weight: 3.9990 chunk 113 optimal weight: 5.9990 chunk 24 optimal weight: 6.9990 chunk 104 optimal weight: 1.9990 chunk 146 optimal weight: 10.0000 chunk 219 optimal weight: 5.9990 chunk 231 optimal weight: 2.9990 chunk 114 optimal weight: 5.9990 chunk 207 optimal weight: 5.9990 chunk 62 optimal weight: 10.0000 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 124 GLN ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 85 ASN ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 85 ASN ** J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 85 ASN ** L 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 124 GLN ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5021 moved from start: 1.1297 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 21296 Z= 0.406 Angle : 0.773 6.487 28928 Z= 0.415 Chirality : 0.048 0.330 3024 Planarity : 0.007 0.069 3680 Dihedral : 6.266 22.789 2784 Min Nonbonded Distance : 1.723 Molprobity Statistics. All-atom Clashscore : 35.79 Ramachandran Plot: Outliers : 0.65 % Allowed : 14.15 % Favored : 85.20 % Rotamer: Outliers : 0.00 % Allowed : 6.38 % Favored : 93.62 % 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: -4.49 (0.14), residues: 2480 helix: None (None), residues: 0 sheet: -3.72 (0.19), residues: 496 loop : -3.05 (0.12), residues: 1984 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.003 TRP M 122 HIS 0.014 0.003 HIS H 207 PHE 0.022 0.003 PHE C 71 TYR 0.018 0.002 TYR K 65 ARG 0.020 0.001 ARG J 209 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 697 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 697 time to evaluate : 2.998 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 137 LEU cc_start: 0.6298 (mt) cc_final: 0.5987 (mt) REVERT: F 167 LYS cc_start: 0.6401 (mttp) cc_final: 0.6114 (mttp) REVERT: I 137 LEU cc_start: 0.6020 (mt) cc_final: 0.5728 (mt) REVERT: K 215 GLU cc_start: 0.4317 (mm-30) cc_final: 0.3960 (mp0) REVERT: P 82 THR cc_start: 0.5375 (m) cc_final: 0.5152 (m) REVERT: P 99 ASN cc_start: 0.5869 (t0) cc_final: 0.5664 (t0) outliers start: 0 outliers final: 0 residues processed: 697 average time/residue: 0.8006 time to fit residues: 822.6348 Evaluate side-chains 553 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 553 time to evaluate : 3.439 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 193 optimal weight: 3.9990 chunk 131 optimal weight: 9.9990 chunk 3 optimal weight: 5.9990 chunk 172 optimal weight: 2.9990 chunk 95 optimal weight: 0.3980 chunk 197 optimal weight: 10.0000 chunk 160 optimal weight: 6.9990 chunk 0 optimal weight: 6.9990 chunk 118 optimal weight: 5.9990 chunk 208 optimal weight: 2.9990 chunk 58 optimal weight: 0.9990 overall best weight: 2.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN E 85 ASN F 124 GLN G 85 ASN H 207 HIS K 85 ASN K 104 ASN M 104 ASN O 124 GLN P 85 ASN P 104 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4946 moved from start: 1.1991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 21296 Z= 0.221 Angle : 0.546 4.064 28928 Z= 0.284 Chirality : 0.042 0.147 3024 Planarity : 0.005 0.066 3680 Dihedral : 5.172 20.781 2784 Min Nonbonded Distance : 1.863 Molprobity Statistics. All-atom Clashscore : 17.32 Ramachandran Plot: Outliers : 0.65 % Allowed : 13.31 % Favored : 86.05 % Rotamer: Outliers : 0.00 % Allowed : 2.49 % Favored : 97.51 % 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: -4.30 (0.14), residues: 2480 helix: None (None), residues: 0 sheet: -3.22 (0.19), residues: 544 loop : -3.00 (0.12), residues: 1936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP L 122 HIS 0.005 0.001 HIS A 141 PHE 0.028 0.001 PHE H 116 TYR 0.015 0.001 TYR N 65 ARG 0.008 0.001 ARG N 209 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 664 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 664 time to evaluate : 3.531 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 167 LYS cc_start: 0.6275 (mttp) cc_final: 0.6043 (mttp) REVERT: G 125 ILE cc_start: 0.7210 (mm) cc_final: 0.6789 (mm) REVERT: M 137 LEU cc_start: 0.5934 (mt) cc_final: 0.5702 (mt) outliers start: 0 outliers final: 0 residues processed: 664 average time/residue: 0.7722 time to fit residues: 760.7938 Evaluate side-chains 550 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 550 time to evaluate : 3.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 78 optimal weight: 0.9990 chunk 208 optimal weight: 5.9990 chunk 45 optimal weight: 2.9990 chunk 136 optimal weight: 8.9990 chunk 57 optimal weight: 5.9990 chunk 232 optimal weight: 7.9990 chunk 192 optimal weight: 7.9990 chunk 107 optimal weight: 10.0000 chunk 19 optimal weight: 0.5980 chunk 76 optimal weight: 4.9990 chunk 121 optimal weight: 4.9990 overall best weight: 2.9188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 104 ASN K 104 ASN ** K 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 ASN ** M 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 104 ASN ** N 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5168 moved from start: 1.3007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 21296 Z= 0.287 Angle : 0.605 4.986 28928 Z= 0.319 Chirality : 0.043 0.168 3024 Planarity : 0.005 0.057 3680 Dihedral : 5.415 20.009 2784 Min Nonbonded Distance : 1.835 Molprobity Statistics. All-atom Clashscore : 22.27 Ramachandran Plot: Outliers : 0.65 % Allowed : 15.85 % Favored : 83.51 % Rotamer: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % 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: -4.25 (0.14), residues: 2480 helix: None (None), residues: 0 sheet: -2.85 (0.21), residues: 544 loop : -3.07 (0.12), residues: 1936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP M 122 HIS 0.006 0.001 HIS A 141 PHE 0.022 0.002 PHE H 116 TYR 0.020 0.002 TYR L 65 ARG 0.018 0.001 ARG K 160 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 647 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 647 time to evaluate : 3.241 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 212 ILE cc_start: 0.5015 (tt) cc_final: 0.4585 (tt) REVERT: F 218 GLU cc_start: 0.5419 (pt0) cc_final: 0.4928 (pt0) REVERT: I 167 LYS cc_start: 0.6181 (mttt) cc_final: 0.5912 (mttp) REVERT: J 191 ARG cc_start: 0.7477 (tmt-80) cc_final: 0.7268 (tpt90) REVERT: O 132 VAL cc_start: 0.7783 (t) cc_final: 0.7368 (t) outliers start: 0 outliers final: 0 residues processed: 647 average time/residue: 0.8019 time to fit residues: 774.2272 Evaluate side-chains 521 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 521 time to evaluate : 3.136 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 223 optimal weight: 1.9990 chunk 26 optimal weight: 8.9990 chunk 132 optimal weight: 7.9990 chunk 169 optimal weight: 9.9990 chunk 131 optimal weight: 0.9990 chunk 195 optimal weight: 0.2980 chunk 129 optimal weight: 3.9990 chunk 231 optimal weight: 0.0030 chunk 144 optimal weight: 5.9990 chunk 141 optimal weight: 5.9990 chunk 106 optimal weight: 4.9990 overall best weight: 1.4596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 ASN ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 124 GLN ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 HIS K 104 ASN L 104 ASN M 85 ASN M 104 ASN ** N 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 ASN ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5087 moved from start: 1.3281 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 21296 Z= 0.178 Angle : 0.510 6.110 28928 Z= 0.263 Chirality : 0.042 0.149 3024 Planarity : 0.005 0.058 3680 Dihedral : 4.872 19.149 2784 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 15.16 Ramachandran Plot: Outliers : 0.65 % Allowed : 12.30 % Favored : 87.06 % Rotamer: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % 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: -4.05 (0.15), residues: 2480 helix: None (None), residues: 0 sheet: -2.66 (0.22), residues: 528 loop : -2.96 (0.12), residues: 1952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 147 HIS 0.004 0.001 HIS I 207 PHE 0.018 0.001 PHE H 116 TYR 0.012 0.001 TYR I 177 ARG 0.008 0.001 ARG J 209 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 658 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 658 time to evaluate : 3.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 658 average time/residue: 0.7605 time to fit residues: 758.9116 Evaluate side-chains 531 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 531 time to evaluate : 3.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 143 optimal weight: 6.9990 chunk 92 optimal weight: 10.0000 chunk 138 optimal weight: 10.0000 chunk 69 optimal weight: 6.9990 chunk 45 optimal weight: 5.9990 chunk 44 optimal weight: 0.0970 chunk 147 optimal weight: 2.9990 chunk 157 optimal weight: 4.9990 chunk 114 optimal weight: 2.9990 chunk 21 optimal weight: 5.9990 chunk 181 optimal weight: 0.6980 overall best weight: 2.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 124 GLN ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 ASN ** H 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 ASN ** I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 104 ASN K 104 ASN L 104 ASN M 104 ASN ** N 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 104 ASN ** O 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 ASN ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5230 moved from start: 1.3927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 21296 Z= 0.237 Angle : 0.550 5.641 28928 Z= 0.289 Chirality : 0.042 0.220 3024 Planarity : 0.005 0.058 3680 Dihedral : 5.069 18.770 2784 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 19.50 Ramachandran Plot: Outliers : 0.65 % Allowed : 15.52 % Favored : 83.83 % Rotamer: Outliers : 0.00 % Allowed : 0.79 % Favored : 99.21 % 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: -4.02 (0.15), residues: 2480 helix: None (None), residues: 0 sheet: -2.57 (0.22), residues: 544 loop : -2.96 (0.12), residues: 1936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP C 147 HIS 0.005 0.001 HIS K 207 PHE 0.017 0.001 PHE H 116 TYR 0.014 0.001 TYR N 65 ARG 0.009 0.001 ARG O 209 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 635 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 635 time to evaluate : 3.145 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 189 LEU cc_start: 0.6445 (mt) cc_final: 0.6174 (mt) REVERT: G 153 VAL cc_start: 0.6051 (t) cc_final: 0.5819 (t) REVERT: H 115 LYS cc_start: 0.5058 (mmtt) cc_final: 0.4414 (pttt) REVERT: I 82 THR cc_start: 0.5580 (m) cc_final: 0.5319 (m) REVERT: K 123 LEU cc_start: 0.6337 (pt) cc_final: 0.6109 (pt) REVERT: M 150 LYS cc_start: 0.6997 (mmtt) cc_final: 0.6792 (mmtt) outliers start: 0 outliers final: 0 residues processed: 635 average time/residue: 0.7763 time to fit residues: 740.7519 Evaluate side-chains 520 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 520 time to evaluate : 3.403 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 210 optimal weight: 2.9990 chunk 221 optimal weight: 5.9990 chunk 202 optimal weight: 3.9990 chunk 215 optimal weight: 10.0000 chunk 129 optimal weight: 5.9990 chunk 93 optimal weight: 5.9990 chunk 169 optimal weight: 7.9990 chunk 66 optimal weight: 0.9980 chunk 194 optimal weight: 0.7980 chunk 203 optimal weight: 2.9990 chunk 214 optimal weight: 6.9990 overall best weight: 2.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 104 ASN F 104 ASN ** F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 ASN ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 85 ASN I 104 ASN ** I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 ASN M 104 ASN ** N 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 104 ASN ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5272 moved from start: 1.4484 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 21296 Z= 0.225 Angle : 0.539 4.201 28928 Z= 0.282 Chirality : 0.042 0.192 3024 Planarity : 0.005 0.057 3680 Dihedral : 5.095 18.664 2784 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 18.30 Ramachandran Plot: Outliers : 0.65 % Allowed : 14.52 % Favored : 84.84 % Rotamer: Outliers : 0.00 % Allowed : 0.39 % Favored : 99.61 % 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: -4.00 (0.15), residues: 2480 helix: None (None), residues: 0 sheet: -2.54 (0.22), residues: 544 loop : -2.94 (0.12), residues: 1936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP C 147 HIS 0.003 0.001 HIS O 207 PHE 0.009 0.001 PHE J 71 TYR 0.016 0.001 TYR B 165 ARG 0.009 0.001 ARG A 182 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 638 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 638 time to evaluate : 3.268 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: D 183 THR cc_start: 0.7540 (p) cc_final: 0.7302 (p) REVERT: E 144 ILE cc_start: 0.6030 (pt) cc_final: 0.5677 (pt) REVERT: F 149 THR cc_start: 0.7337 (p) cc_final: 0.7075 (p) REVERT: G 99 ASN cc_start: 0.6222 (t0) cc_final: 0.5988 (t0) REVERT: H 115 LYS cc_start: 0.4936 (mmtt) cc_final: 0.4525 (pttt) REVERT: L 215 GLU cc_start: 0.3973 (tp30) cc_final: 0.3498 (mm-30) REVERT: M 150 LYS cc_start: 0.6910 (mmtt) cc_final: 0.6707 (mmtt) REVERT: O 81 ILE cc_start: 0.6853 (mp) cc_final: 0.6580 (mm) outliers start: 0 outliers final: 0 residues processed: 638 average time/residue: 0.7499 time to fit residues: 722.4581 Evaluate side-chains 518 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 518 time to evaluate : 3.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 141 optimal weight: 0.0050 chunk 227 optimal weight: 9.9990 chunk 139 optimal weight: 6.9990 chunk 108 optimal weight: 9.9990 chunk 158 optimal weight: 3.9990 chunk 239 optimal weight: 1.9990 chunk 220 optimal weight: 2.9990 chunk 190 optimal weight: 7.9990 chunk 19 optimal weight: 7.9990 chunk 147 optimal weight: 3.9990 chunk 116 optimal weight: 10.0000 overall best weight: 2.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 ASN ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 ASN ** C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 104 ASN D 162 ASN D 187 GLN E 104 ASN F 104 ASN F 162 ASN G 85 ASN G 104 ASN ** H 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 66 HIS I 104 ASN ** I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 66 HIS ** J 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 66 HIS L 104 ASN M 104 ASN ** N 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5358 moved from start: 1.5044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 21296 Z= 0.252 Angle : 0.566 5.635 28928 Z= 0.298 Chirality : 0.042 0.202 3024 Planarity : 0.006 0.056 3680 Dihedral : 5.293 19.728 2784 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 20.51 Ramachandran Plot: Outliers : 0.65 % Allowed : 16.29 % Favored : 83.06 % Rotamer: Outliers : 0.09 % Allowed : 0.22 % Favored : 99.69 % 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: -4.00 (0.15), residues: 2480 helix: None (None), residues: 0 sheet: -2.84 (0.21), residues: 576 loop : -2.82 (0.12), residues: 1904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP C 147 HIS 0.005 0.001 HIS I 207 PHE 0.010 0.001 PHE C 176 TYR 0.010 0.001 TYR L 65 ARG 0.009 0.001 ARG C 209 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4960 Ramachandran restraints generated. 2480 Oldfield, 0 Emsley, 2480 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Residue TYR 177 is missing expected H atoms. Skipping. Evaluate side-chains 634 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 632 time to evaluate : 3.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 144 ILE cc_start: 0.5798 (pt) cc_final: 0.5434 (pt) REVERT: H 115 LYS cc_start: 0.4996 (mmtt) cc_final: 0.4753 (pttt) REVERT: I 149 THR cc_start: 0.6597 (p) cc_final: 0.6375 (p) REVERT: M 150 LYS cc_start: 0.6981 (mmtt) cc_final: 0.6732 (mmtt) REVERT: M 191 ARG cc_start: 0.8058 (tmt-80) cc_final: 0.7772 (tpt90) REVERT: N 69 LEU cc_start: 0.6574 (mm) cc_final: 0.6094 (mm) REVERT: P 125 ILE cc_start: 0.7588 (tp) cc_final: 0.7040 (tp) outliers start: 2 outliers final: 0 residues processed: 632 average time/residue: 0.7477 time to fit residues: 706.8114 Evaluate side-chains 509 residues out of total 2288 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 509 time to evaluate : 3.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 240 random chunks: chunk 151 optimal weight: 5.9990 chunk 202 optimal weight: 5.9990 chunk 58 optimal weight: 0.7980 chunk 175 optimal weight: 7.9990 chunk 28 optimal weight: 4.9990 chunk 52 optimal weight: 0.8980 chunk 190 optimal weight: 7.9990 chunk 79 optimal weight: 8.9990 chunk 195 optimal weight: 4.9990 chunk 24 optimal weight: 2.9990 chunk 35 optimal weight: 10.0000 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 104 ASN ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 104 ASN ** C 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 187 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 104 ASN ** D 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 104 ASN F 104 ASN ** F 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 ASN ** H 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 104 ASN ** I 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 207 HIS ** J 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 104 ASN ** L 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 ASN ** N 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 66 HIS ** P 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4559 r_free = 0.4559 target = 0.170998 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4197 r_free = 0.4197 target = 0.137158 restraints weight = 176698.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4248 r_free = 0.4248 target = 0.141837 restraints weight = 118348.345| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4284 r_free = 0.4284 target = 0.145255 restraints weight = 88387.706| |-----------------------------------------------------------------------------| r_work (final): 0.4272 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7396 moved from start: 1.5534 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 21296 Z= 0.270 Angle : 0.590 10.646 28928 Z= 0.311 Chirality : 0.043 0.180 3024 Planarity : 0.006 0.059 3680 Dihedral : 5.481 20.458 2784 Min Nonbonded Distance : 1.843 Molprobity Statistics. All-atom Clashscore : 23.01 Ramachandran Plot: Outliers : 0.65 % Allowed : 16.45 % Favored : 82.90 % Rotamer: Outliers : 0.00 % Allowed : 0.48 % Favored : 99.52 % 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: -3.97 (0.15), residues: 2480 helix: None (None), residues: 0 sheet: -2.84 (0.21), residues: 576 loop : -2.80 (0.12), residues: 1904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP H 147 HIS 0.006 0.001 HIS I 207 PHE 0.009 0.001 PHE P 71 TYR 0.013 0.001 TYR L 151 ARG 0.010 0.001 ARG C 209 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12383.95 seconds wall clock time: 217 minutes 35.44 seconds (13055.44 seconds total)