Starting phenix.real_space_refine on Wed Mar 20 12:18:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbl_30335/03_2024/7cbl_30335_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbl_30335/03_2024/7cbl_30335.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbl_30335/03_2024/7cbl_30335.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbl_30335/03_2024/7cbl_30335.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbl_30335/03_2024/7cbl_30335_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7cbl_30335/03_2024/7cbl_30335_updated.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.092 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 442 5.16 5 C 61282 2.51 5 N 17862 2.21 5 O 19656 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 76": "OD1" <-> "OD2" Residue "A GLU 166": "OE1" <-> "OE2" Residue "A ARG 204": "NH1" <-> "NH2" Residue "B ASP 76": "OD1" <-> "OD2" Residue "B GLU 166": "OE1" <-> "OE2" Residue "B ARG 204": "NH1" <-> "NH2" Residue "C ASP 76": "OD1" <-> "OD2" Residue "C GLU 166": "OE1" <-> "OE2" Residue "C ARG 204": "NH1" <-> "NH2" Residue "D ASP 76": "OD1" <-> "OD2" Residue "D GLU 166": "OE1" <-> "OE2" Residue "D ARG 204": "NH1" <-> "NH2" Residue "E ASP 76": "OD1" <-> "OD2" Residue "E GLU 166": "OE1" <-> "OE2" Residue "E ARG 204": "NH1" <-> "NH2" Residue "F ASP 76": "OD1" <-> "OD2" Residue "F GLU 166": "OE1" <-> "OE2" Residue "F ARG 204": "NH1" <-> "NH2" Residue "G ASP 76": "OD1" <-> "OD2" Residue "G GLU 166": "OE1" <-> "OE2" Residue "G ARG 204": "NH1" <-> "NH2" Residue "H ASP 76": "OD1" <-> "OD2" Residue "H GLU 166": "OE1" <-> "OE2" Residue "H ARG 204": "NH1" <-> "NH2" Residue "I ASP 76": "OD1" <-> "OD2" Residue "I GLU 166": "OE1" <-> "OE2" Residue "I ARG 204": "NH1" <-> "NH2" Residue "J ASP 76": "OD1" <-> "OD2" Residue "J GLU 166": "OE1" <-> "OE2" Residue "J ARG 204": "NH1" <-> "NH2" Residue "K ASP 76": "OD1" <-> "OD2" Residue "K GLU 166": "OE1" <-> "OE2" Residue "K ARG 204": "NH1" <-> "NH2" Residue "L ASP 76": "OD1" <-> "OD2" Residue "L GLU 166": "OE1" <-> "OE2" Residue "L ARG 204": "NH1" <-> "NH2" Residue "M ASP 76": "OD1" <-> "OD2" Residue "M GLU 166": "OE1" <-> "OE2" Residue "M ARG 204": "NH1" <-> "NH2" Residue "N ASP 76": "OD1" <-> "OD2" Residue "N GLU 166": "OE1" <-> "OE2" Residue "N ARG 204": "NH1" <-> "NH2" Residue "O ASP 76": "OD1" <-> "OD2" Residue "O GLU 166": "OE1" <-> "OE2" Residue "O ARG 204": "NH1" <-> "NH2" Residue "P ASP 76": "OD1" <-> "OD2" Residue "P GLU 166": "OE1" <-> "OE2" Residue "P ARG 204": "NH1" <-> "NH2" Residue "Q ASP 76": "OD1" <-> "OD2" Residue "Q GLU 166": "OE1" <-> "OE2" Residue "Q ARG 204": "NH1" <-> "NH2" Residue "R ASP 76": "OD1" <-> "OD2" Residue "R GLU 166": "OE1" <-> "OE2" Residue "R ARG 204": "NH1" <-> "NH2" Residue "S ASP 76": "OD1" <-> "OD2" Residue "S GLU 166": "OE1" <-> "OE2" Residue "S ARG 204": "NH1" <-> "NH2" Residue "T ASP 76": "OD1" <-> "OD2" Residue "T GLU 166": "OE1" <-> "OE2" Residue "T ARG 204": "NH1" <-> "NH2" Residue "U ASP 76": "OD1" <-> "OD2" Residue "U GLU 166": "OE1" <-> "OE2" Residue "U ARG 204": "NH1" <-> "NH2" Residue "V ASP 76": "OD1" <-> "OD2" Residue "V GLU 166": "OE1" <-> "OE2" Residue "V ARG 204": "NH1" <-> "NH2" Residue "W ASP 76": "OD1" <-> "OD2" Residue "W GLU 166": "OE1" <-> "OE2" Residue "W ARG 204": "NH1" <-> "NH2" Residue "X ASP 76": "OD1" <-> "OD2" Residue "X GLU 166": "OE1" <-> "OE2" Residue "X ARG 204": "NH1" <-> "NH2" Residue "Y ASP 76": "OD1" <-> "OD2" Residue "Y GLU 166": "OE1" <-> "OE2" Residue "Y ARG 204": "NH1" <-> "NH2" Residue "Z ASP 76": "OD1" <-> "OD2" Residue "Z GLU 166": "OE1" <-> "OE2" Residue "Z ARG 204": "NH1" <-> "NH2" Residue "a ASP 24": "OD1" <-> "OD2" Residue "a ARG 32": "NH1" <-> "NH2" Residue "a PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 117": "NH1" <-> "NH2" Residue "a ARG 164": "NH1" <-> "NH2" Residue "a ARG 173": "NH1" <-> "NH2" Residue "a GLU 192": "OE1" <-> "OE2" Residue "a ARG 234": "NH1" <-> "NH2" Residue "b ASP 24": "OD1" <-> "OD2" Residue "b ARG 32": "NH1" <-> "NH2" Residue "b PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 117": "NH1" <-> "NH2" Residue "b ARG 164": "NH1" <-> "NH2" Residue "b ARG 173": "NH1" <-> "NH2" Residue "b GLU 192": "OE1" <-> "OE2" Residue "b ARG 234": "NH1" <-> "NH2" Residue "c ASP 24": "OD1" <-> "OD2" Residue "c ARG 32": "NH1" <-> "NH2" Residue "c PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 117": "NH1" <-> "NH2" Residue "c ARG 164": "NH1" <-> "NH2" Residue "c ARG 173": "NH1" <-> "NH2" Residue "c GLU 192": "OE1" <-> "OE2" Residue "c ARG 234": "NH1" <-> "NH2" Residue "d ASP 24": "OD1" <-> "OD2" Residue "d ARG 32": "NH1" <-> "NH2" Residue "d PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 117": "NH1" <-> "NH2" Residue "d ARG 164": "NH1" <-> "NH2" Residue "d ARG 173": "NH1" <-> "NH2" Residue "d GLU 192": "OE1" <-> "OE2" Residue "d ARG 234": "NH1" <-> "NH2" Residue "e ASP 24": "OD1" <-> "OD2" Residue "e ARG 32": "NH1" <-> "NH2" Residue "e PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 117": "NH1" <-> "NH2" Residue "e ARG 164": "NH1" <-> "NH2" Residue "e ARG 173": "NH1" <-> "NH2" Residue "e GLU 192": "OE1" <-> "OE2" Residue "e ARG 234": "NH1" <-> "NH2" Residue "f ASP 24": "OD1" <-> "OD2" Residue "f ARG 32": "NH1" <-> "NH2" Residue "f PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 117": "NH1" <-> "NH2" Residue "f ARG 164": "NH1" <-> "NH2" Residue "f ARG 173": "NH1" <-> "NH2" Residue "f GLU 192": "OE1" <-> "OE2" Residue "f ARG 234": "NH1" <-> "NH2" Residue "g ASP 24": "OD1" <-> "OD2" Residue "g ARG 32": "NH1" <-> "NH2" Residue "g PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 117": "NH1" <-> "NH2" Residue "g ARG 164": "NH1" <-> "NH2" Residue "g ARG 173": "NH1" <-> "NH2" Residue "g GLU 192": "OE1" <-> "OE2" Residue "g ARG 234": "NH1" <-> "NH2" Residue "h ASP 24": "OD1" <-> "OD2" Residue "h ARG 32": "NH1" <-> "NH2" Residue "h PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 117": "NH1" <-> "NH2" Residue "h ARG 164": "NH1" <-> "NH2" Residue "h ARG 173": "NH1" <-> "NH2" Residue "h GLU 192": "OE1" <-> "OE2" Residue "h ARG 234": "NH1" <-> "NH2" Residue "i ASP 24": "OD1" <-> "OD2" Residue "i ARG 32": "NH1" <-> "NH2" Residue "i PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 117": "NH1" <-> "NH2" Residue "i ARG 164": "NH1" <-> "NH2" Residue "i ARG 173": "NH1" <-> "NH2" Residue "i GLU 192": "OE1" <-> "OE2" Residue "i ARG 234": "NH1" <-> "NH2" Residue "j ASP 24": "OD1" <-> "OD2" Residue "j ARG 32": "NH1" <-> "NH2" Residue "j PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 117": "NH1" <-> "NH2" Residue "j ARG 164": "NH1" <-> "NH2" Residue "j ARG 173": "NH1" <-> "NH2" Residue "j GLU 192": "OE1" <-> "OE2" Residue "j ARG 234": "NH1" <-> "NH2" Residue "k ASP 24": "OD1" <-> "OD2" Residue "k ARG 32": "NH1" <-> "NH2" Residue "k PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 117": "NH1" <-> "NH2" Residue "k ARG 164": "NH1" <-> "NH2" Residue "k ARG 173": "NH1" <-> "NH2" Residue "k GLU 192": "OE1" <-> "OE2" Residue "k ARG 234": "NH1" <-> "NH2" Residue "l ASP 24": "OD1" <-> "OD2" Residue "l ARG 32": "NH1" <-> "NH2" Residue "l PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 117": "NH1" <-> "NH2" Residue "l ARG 164": "NH1" <-> "NH2" Residue "l ARG 173": "NH1" <-> "NH2" Residue "l GLU 192": "OE1" <-> "OE2" Residue "l ARG 234": "NH1" <-> "NH2" Residue "m ASP 24": "OD1" <-> "OD2" Residue "m ARG 32": "NH1" <-> "NH2" Residue "m PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 117": "NH1" <-> "NH2" Residue "m ARG 164": "NH1" <-> "NH2" Residue "m ARG 173": "NH1" <-> "NH2" Residue "m GLU 192": "OE1" <-> "OE2" Residue "m ARG 234": "NH1" <-> "NH2" Residue "n ASP 24": "OD1" <-> "OD2" Residue "n ARG 32": "NH1" <-> "NH2" Residue "n PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 117": "NH1" <-> "NH2" Residue "n ARG 164": "NH1" <-> "NH2" Residue "n ARG 173": "NH1" <-> "NH2" Residue "n GLU 192": "OE1" <-> "OE2" Residue "n ARG 234": "NH1" <-> "NH2" Residue "o ASP 24": "OD1" <-> "OD2" Residue "o ARG 32": "NH1" <-> "NH2" Residue "o PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 117": "NH1" <-> "NH2" Residue "o ARG 164": "NH1" <-> "NH2" Residue "o ARG 173": "NH1" <-> "NH2" Residue "o GLU 192": "OE1" <-> "OE2" Residue "o ARG 234": "NH1" <-> "NH2" Residue "p ASP 24": "OD1" <-> "OD2" Residue "p ARG 32": "NH1" <-> "NH2" Residue "p PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 117": "NH1" <-> "NH2" Residue "p ARG 164": "NH1" <-> "NH2" Residue "p ARG 173": "NH1" <-> "NH2" Residue "p GLU 192": "OE1" <-> "OE2" Residue "p ARG 234": "NH1" <-> "NH2" Residue "q ASP 24": "OD1" <-> "OD2" Residue "q ARG 32": "NH1" <-> "NH2" Residue "q PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 117": "NH1" <-> "NH2" Residue "q ARG 164": "NH1" <-> "NH2" Residue "q ARG 173": "NH1" <-> "NH2" Residue "q GLU 192": "OE1" <-> "OE2" Residue "q ARG 234": "NH1" <-> "NH2" Residue "r ASP 24": "OD1" <-> "OD2" Residue "r ARG 32": "NH1" <-> "NH2" Residue "r PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 117": "NH1" <-> "NH2" Residue "r ARG 164": "NH1" <-> "NH2" Residue "r ARG 173": "NH1" <-> "NH2" Residue "r GLU 192": "OE1" <-> "OE2" Residue "r ARG 234": "NH1" <-> "NH2" Residue "s ASP 24": "OD1" <-> "OD2" Residue "s ARG 32": "NH1" <-> "NH2" Residue "s PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 117": "NH1" <-> "NH2" Residue "s ARG 164": "NH1" <-> "NH2" Residue "s ARG 173": "NH1" <-> "NH2" Residue "s GLU 192": "OE1" <-> "OE2" Residue "s ARG 234": "NH1" <-> "NH2" Residue "t ASP 24": "OD1" <-> "OD2" Residue "t ARG 32": "NH1" <-> "NH2" Residue "t PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 117": "NH1" <-> "NH2" Residue "t ARG 164": "NH1" <-> "NH2" Residue "t ARG 173": "NH1" <-> "NH2" Residue "t GLU 192": "OE1" <-> "OE2" Residue "t ARG 234": "NH1" <-> "NH2" Residue "u ASP 24": "OD1" <-> "OD2" Residue "u ARG 32": "NH1" <-> "NH2" Residue "u PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 117": "NH1" <-> "NH2" Residue "u ARG 164": "NH1" <-> "NH2" Residue "u ARG 173": "NH1" <-> "NH2" Residue "u GLU 192": "OE1" <-> "OE2" Residue "u ARG 234": "NH1" <-> "NH2" Residue "v ASP 24": "OD1" <-> "OD2" Residue "v ARG 32": "NH1" <-> "NH2" Residue "v PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 117": "NH1" <-> "NH2" Residue "v ARG 164": "NH1" <-> "NH2" Residue "v ARG 173": "NH1" <-> "NH2" Residue "v GLU 192": "OE1" <-> "OE2" Residue "v ARG 234": "NH1" <-> "NH2" Residue "w ASP 24": "OD1" <-> "OD2" Residue "w ARG 32": "NH1" <-> "NH2" Residue "w PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 117": "NH1" <-> "NH2" Residue "w ARG 164": "NH1" <-> "NH2" Residue "w ARG 173": "NH1" <-> "NH2" Residue "w GLU 192": "OE1" <-> "OE2" Residue "w ARG 234": "NH1" <-> "NH2" Residue "x ASP 24": "OD1" <-> "OD2" Residue "x ARG 32": "NH1" <-> "NH2" Residue "x PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 117": "NH1" <-> "NH2" Residue "x ARG 164": "NH1" <-> "NH2" Residue "x ARG 173": "NH1" <-> "NH2" Residue "x GLU 192": "OE1" <-> "OE2" Residue "x ARG 234": "NH1" <-> "NH2" Residue "y ASP 24": "OD1" <-> "OD2" Residue "y ARG 32": "NH1" <-> "NH2" Residue "y PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "y ARG 117": "NH1" <-> "NH2" Residue "y ARG 164": "NH1" <-> "NH2" Residue "y ARG 173": "NH1" <-> "NH2" Residue "y GLU 192": "OE1" <-> "OE2" Residue "y ARG 234": "NH1" <-> "NH2" Residue "z ASP 24": "OD1" <-> "OD2" Residue "z ARG 32": "NH1" <-> "NH2" Residue "z PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "z ARG 117": "NH1" <-> "NH2" Residue "z ARG 164": "NH1" <-> "NH2" Residue "z ARG 173": "NH1" <-> "NH2" Residue "z GLU 192": "OE1" <-> "OE2" Residue "z ARG 234": "NH1" <-> "NH2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 99242 Number of models: 1 Model: "" Number of chains: 78 Chain: "A" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "B" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "C" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "D" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "E" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "F" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "G" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "H" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "I" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "J" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "K" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "L" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "M" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "N" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "O" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "P" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "Q" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "R" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "S" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "T" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "U" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "V" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "W" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "X" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "Y" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "Z" Number of atoms: 1580 Number of conformers: 1 Conformer: "" Number of residues, atoms: 211, 1580 Classifications: {'peptide': 211} Link IDs: {'PTRANS': 13, 'TRANS': 197} Chain: "a" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "b" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "c" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "d" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "e" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "f" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "g" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "h" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "i" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "j" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "k" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "l" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "m" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "n" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "o" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "p" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "q" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "r" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "s" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "t" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "u" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "v" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "w" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "x" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "y" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "z" Number of atoms: 2228 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2228 Classifications: {'peptide': 303} Link IDs: {'PTRANS': 9, 'TRANS': 293} Chain breaks: 2 Chain: "A" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "F" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "H" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "P" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Q" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "U" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "V" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "W" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "X" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Y" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Z" Number of atoms: 9 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 9 Unusual residues: {'OCA': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'OCA:plan-1': 1} Unresolved non-hydrogen planarities: 1 Time building chain proxies: 38.59, per 1000 atoms: 0.39 Number of scatterers: 99242 At special positions: 0 Unit cell: (267.935, 269.242, 147.691, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 442 16.00 O 19656 8.00 N 17862 7.00 C 61282 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=26, symmetry=0 Simple disulfide: pdb=" SG CYS a 273 " - pdb=" SG CYS a 357 " distance=2.04 Simple disulfide: pdb=" SG CYS b 273 " - pdb=" SG CYS b 357 " distance=2.04 Simple disulfide: pdb=" SG CYS c 273 " - pdb=" SG CYS c 357 " distance=2.04 Simple disulfide: pdb=" SG CYS d 273 " - pdb=" SG CYS d 357 " distance=2.04 Simple disulfide: pdb=" SG CYS e 273 " - pdb=" SG CYS e 357 " distance=2.04 Simple disulfide: pdb=" SG CYS f 273 " - pdb=" SG CYS f 357 " distance=2.04 Simple disulfide: pdb=" SG CYS g 273 " - pdb=" SG CYS g 357 " distance=2.03 Simple disulfide: pdb=" SG CYS h 273 " - pdb=" SG CYS h 357 " distance=2.04 Simple disulfide: pdb=" SG CYS i 273 " - pdb=" SG CYS i 357 " distance=2.04 Simple disulfide: pdb=" SG CYS j 273 " - pdb=" SG CYS j 357 " distance=2.04 Simple disulfide: pdb=" SG CYS k 273 " - pdb=" SG CYS k 357 " distance=2.04 Simple disulfide: pdb=" SG CYS l 273 " - pdb=" SG CYS l 357 " distance=2.04 Simple disulfide: pdb=" SG CYS m 273 " - pdb=" SG CYS m 357 " distance=2.04 Simple disulfide: pdb=" SG CYS n 273 " - pdb=" SG CYS n 357 " distance=2.04 Simple disulfide: pdb=" SG CYS o 273 " - pdb=" SG CYS o 357 " distance=2.04 Simple disulfide: pdb=" SG CYS p 273 " - pdb=" SG CYS p 357 " distance=2.04 Simple disulfide: pdb=" SG CYS q 273 " - pdb=" SG CYS q 357 " distance=2.04 Simple disulfide: pdb=" SG CYS r 273 " - pdb=" SG CYS r 357 " distance=2.04 Simple disulfide: pdb=" SG CYS s 273 " - pdb=" SG CYS s 357 " distance=2.04 Simple disulfide: pdb=" SG CYS t 273 " - pdb=" SG CYS t 357 " distance=2.04 Simple disulfide: pdb=" SG CYS u 273 " - pdb=" SG CYS u 357 " distance=2.04 Simple disulfide: pdb=" SG CYS v 273 " - pdb=" SG CYS v 357 " distance=2.04 Simple disulfide: pdb=" SG CYS w 273 " - pdb=" SG CYS w 357 " distance=2.04 Simple disulfide: pdb=" SG CYS x 273 " - pdb=" SG CYS x 357 " distance=2.04 Simple disulfide: pdb=" SG CYS y 273 " - pdb=" SG CYS y 357 " distance=2.04 Simple disulfide: pdb=" SG CYS z 273 " - pdb=" SG CYS z 357 " distance=2.04 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=26, symmetry=0 Number of additional bonds: simple=26, symmetry=0 Coordination: Other bonds: Time building additional restraints: 28.26 Conformation dependent library (CDL) restraints added in 14.1 seconds 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23972 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 286 helices and 156 sheets defined 19.1% alpha, 28.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 13.94 Creating SS restraints... Processing helix chain 'A' and resid 111 through 120 removed outlier: 5.073A pdb=" N GLY A 115 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE A 117 " --> pdb=" O GLN A 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY A 118 " --> pdb=" O GLY A 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN A 119 " --> pdb=" O LEU A 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER A 120 " --> pdb=" O PHE A 117 " (cutoff:3.500A) Processing helix chain 'A' and resid 186 through 188 No H-bonds generated for 'chain 'A' and resid 186 through 188' Processing helix chain 'A' and resid 197 through 199 No H-bonds generated for 'chain 'A' and resid 197 through 199' Processing helix chain 'A' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN A 217 " --> pdb=" O ILE A 213 " (cutoff:3.500A) Processing helix chain 'A' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN A 228 " --> pdb=" O ARG A 224 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY B 115 " --> pdb=" O TYR B 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE B 117 " --> pdb=" O GLN B 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY B 118 " --> pdb=" O GLY B 115 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ASN B 119 " --> pdb=" O LEU B 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER B 120 " --> pdb=" O PHE B 117 " (cutoff:3.500A) Processing helix chain 'B' and resid 186 through 188 No H-bonds generated for 'chain 'B' and resid 186 through 188' Processing helix chain 'B' and resid 197 through 199 No H-bonds generated for 'chain 'B' and resid 197 through 199' Processing helix chain 'B' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN B 217 " --> pdb=" O ILE B 213 " (cutoff:3.500A) Processing helix chain 'B' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN B 228 " --> pdb=" O ARG B 224 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY C 115 " --> pdb=" O TYR C 112 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE C 117 " --> pdb=" O GLN C 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY C 118 " --> pdb=" O GLY C 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN C 119 " --> pdb=" O LEU C 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER C 120 " --> pdb=" O PHE C 117 " (cutoff:3.500A) Processing helix chain 'C' and resid 186 through 188 No H-bonds generated for 'chain 'C' and resid 186 through 188' Processing helix chain 'C' and resid 197 through 199 No H-bonds generated for 'chain 'C' and resid 197 through 199' Processing helix chain 'C' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN C 217 " --> pdb=" O ILE C 213 " (cutoff:3.500A) Processing helix chain 'C' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN C 228 " --> pdb=" O ARG C 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 120 removed outlier: 5.075A pdb=" N GLY D 115 " --> pdb=" O TYR D 112 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE D 117 " --> pdb=" O GLN D 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY D 118 " --> pdb=" O GLY D 115 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N ASN D 119 " --> pdb=" O LEU D 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER D 120 " --> pdb=" O PHE D 117 " (cutoff:3.500A) Processing helix chain 'D' and resid 186 through 188 No H-bonds generated for 'chain 'D' and resid 186 through 188' Processing helix chain 'D' and resid 197 through 199 No H-bonds generated for 'chain 'D' and resid 197 through 199' Processing helix chain 'D' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN D 217 " --> pdb=" O ILE D 213 " (cutoff:3.500A) Processing helix chain 'D' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN D 228 " --> pdb=" O ARG D 224 " (cutoff:3.500A) Processing helix chain 'E' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY E 115 " --> pdb=" O TYR E 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE E 117 " --> pdb=" O GLN E 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY E 118 " --> pdb=" O GLY E 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN E 119 " --> pdb=" O LEU E 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER E 120 " --> pdb=" O PHE E 117 " (cutoff:3.500A) Processing helix chain 'E' and resid 186 through 188 No H-bonds generated for 'chain 'E' and resid 186 through 188' Processing helix chain 'E' and resid 197 through 199 No H-bonds generated for 'chain 'E' and resid 197 through 199' Processing helix chain 'E' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN E 217 " --> pdb=" O ILE E 213 " (cutoff:3.500A) Processing helix chain 'E' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN E 228 " --> pdb=" O ARG E 224 " (cutoff:3.500A) Processing helix chain 'F' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY F 115 " --> pdb=" O TYR F 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE F 117 " --> pdb=" O GLN F 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY F 118 " --> pdb=" O GLY F 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN F 119 " --> pdb=" O LEU F 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER F 120 " --> pdb=" O PHE F 117 " (cutoff:3.500A) Processing helix chain 'F' and resid 186 through 188 No H-bonds generated for 'chain 'F' and resid 186 through 188' Processing helix chain 'F' and resid 197 through 199 No H-bonds generated for 'chain 'F' and resid 197 through 199' Processing helix chain 'F' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN F 217 " --> pdb=" O ILE F 213 " (cutoff:3.500A) Processing helix chain 'F' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN F 228 " --> pdb=" O ARG F 224 " (cutoff:3.500A) Processing helix chain 'G' and resid 111 through 120 removed outlier: 5.073A pdb=" N GLY G 115 " --> pdb=" O TYR G 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE G 117 " --> pdb=" O GLN G 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY G 118 " --> pdb=" O GLY G 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN G 119 " --> pdb=" O LEU G 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER G 120 " --> pdb=" O PHE G 117 " (cutoff:3.500A) Processing helix chain 'G' and resid 186 through 188 No H-bonds generated for 'chain 'G' and resid 186 through 188' Processing helix chain 'G' and resid 197 through 199 No H-bonds generated for 'chain 'G' and resid 197 through 199' Processing helix chain 'G' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN G 217 " --> pdb=" O ILE G 213 " (cutoff:3.500A) Processing helix chain 'G' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN G 228 " --> pdb=" O ARG G 224 " (cutoff:3.500A) Processing helix chain 'H' and resid 111 through 120 removed outlier: 5.073A pdb=" N GLY H 115 " --> pdb=" O TYR H 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE H 117 " --> pdb=" O GLN H 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY H 118 " --> pdb=" O GLY H 115 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ASN H 119 " --> pdb=" O LEU H 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER H 120 " --> pdb=" O PHE H 117 " (cutoff:3.500A) Processing helix chain 'H' and resid 186 through 188 No H-bonds generated for 'chain 'H' and resid 186 through 188' Processing helix chain 'H' and resid 197 through 199 No H-bonds generated for 'chain 'H' and resid 197 through 199' Processing helix chain 'H' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN H 217 " --> pdb=" O ILE H 213 " (cutoff:3.500A) Processing helix chain 'H' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN H 228 " --> pdb=" O ARG H 224 " (cutoff:3.500A) Processing helix chain 'I' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY I 115 " --> pdb=" O TYR I 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE I 117 " --> pdb=" O GLN I 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY I 118 " --> pdb=" O GLY I 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN I 119 " --> pdb=" O LEU I 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER I 120 " --> pdb=" O PHE I 117 " (cutoff:3.500A) Processing helix chain 'I' and resid 186 through 188 No H-bonds generated for 'chain 'I' and resid 186 through 188' Processing helix chain 'I' and resid 197 through 199 No H-bonds generated for 'chain 'I' and resid 197 through 199' Processing helix chain 'I' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN I 217 " --> pdb=" O ILE I 213 " (cutoff:3.500A) Processing helix chain 'I' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN I 228 " --> pdb=" O ARG I 224 " (cutoff:3.500A) Processing helix chain 'J' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY J 115 " --> pdb=" O TYR J 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE J 117 " --> pdb=" O GLN J 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY J 118 " --> pdb=" O GLY J 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN J 119 " --> pdb=" O LEU J 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER J 120 " --> pdb=" O PHE J 117 " (cutoff:3.500A) Processing helix chain 'J' and resid 186 through 188 No H-bonds generated for 'chain 'J' and resid 186 through 188' Processing helix chain 'J' and resid 197 through 199 No H-bonds generated for 'chain 'J' and resid 197 through 199' Processing helix chain 'J' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN J 217 " --> pdb=" O ILE J 213 " (cutoff:3.500A) Processing helix chain 'J' and resid 221 through 229 removed outlier: 3.521A pdb=" N ASN J 228 " --> pdb=" O ARG J 224 " (cutoff:3.500A) Processing helix chain 'K' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY K 115 " --> pdb=" O TYR K 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE K 117 " --> pdb=" O GLN K 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY K 118 " --> pdb=" O GLY K 115 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ASN K 119 " --> pdb=" O LEU K 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER K 120 " --> pdb=" O PHE K 117 " (cutoff:3.500A) Processing helix chain 'K' and resid 186 through 188 No H-bonds generated for 'chain 'K' and resid 186 through 188' Processing helix chain 'K' and resid 197 through 199 No H-bonds generated for 'chain 'K' and resid 197 through 199' Processing helix chain 'K' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN K 217 " --> pdb=" O ILE K 213 " (cutoff:3.500A) Processing helix chain 'K' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN K 228 " --> pdb=" O ARG K 224 " (cutoff:3.500A) Processing helix chain 'L' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY L 115 " --> pdb=" O TYR L 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE L 117 " --> pdb=" O GLN L 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY L 118 " --> pdb=" O GLY L 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN L 119 " --> pdb=" O LEU L 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER L 120 " --> pdb=" O PHE L 117 " (cutoff:3.500A) Processing helix chain 'L' and resid 186 through 188 No H-bonds generated for 'chain 'L' and resid 186 through 188' Processing helix chain 'L' and resid 197 through 199 No H-bonds generated for 'chain 'L' and resid 197 through 199' Processing helix chain 'L' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN L 217 " --> pdb=" O ILE L 213 " (cutoff:3.500A) Processing helix chain 'L' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN L 228 " --> pdb=" O ARG L 224 " (cutoff:3.500A) Processing helix chain 'M' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY M 115 " --> pdb=" O TYR M 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE M 117 " --> pdb=" O GLN M 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY M 118 " --> pdb=" O GLY M 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN M 119 " --> pdb=" O LEU M 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER M 120 " --> pdb=" O PHE M 117 " (cutoff:3.500A) Processing helix chain 'M' and resid 186 through 188 No H-bonds generated for 'chain 'M' and resid 186 through 188' Processing helix chain 'M' and resid 197 through 199 No H-bonds generated for 'chain 'M' and resid 197 through 199' Processing helix chain 'M' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN M 217 " --> pdb=" O ILE M 213 " (cutoff:3.500A) Processing helix chain 'M' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN M 228 " --> pdb=" O ARG M 224 " (cutoff:3.500A) Processing helix chain 'N' and resid 111 through 120 removed outlier: 5.073A pdb=" N GLY N 115 " --> pdb=" O TYR N 112 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE N 117 " --> pdb=" O GLN N 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY N 118 " --> pdb=" O GLY N 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN N 119 " --> pdb=" O LEU N 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER N 120 " --> pdb=" O PHE N 117 " (cutoff:3.500A) Processing helix chain 'N' and resid 186 through 188 No H-bonds generated for 'chain 'N' and resid 186 through 188' Processing helix chain 'N' and resid 197 through 199 No H-bonds generated for 'chain 'N' and resid 197 through 199' Processing helix chain 'N' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN N 217 " --> pdb=" O ILE N 213 " (cutoff:3.500A) Processing helix chain 'N' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN N 228 " --> pdb=" O ARG N 224 " (cutoff:3.500A) Processing helix chain 'O' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY O 115 " --> pdb=" O TYR O 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE O 117 " --> pdb=" O GLN O 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY O 118 " --> pdb=" O GLY O 115 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N ASN O 119 " --> pdb=" O LEU O 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER O 120 " --> pdb=" O PHE O 117 " (cutoff:3.500A) Processing helix chain 'O' and resid 186 through 188 No H-bonds generated for 'chain 'O' and resid 186 through 188' Processing helix chain 'O' and resid 197 through 199 No H-bonds generated for 'chain 'O' and resid 197 through 199' Processing helix chain 'O' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN O 217 " --> pdb=" O ILE O 213 " (cutoff:3.500A) Processing helix chain 'O' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN O 228 " --> pdb=" O ARG O 224 " (cutoff:3.500A) Processing helix chain 'P' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY P 115 " --> pdb=" O TYR P 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE P 117 " --> pdb=" O GLN P 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY P 118 " --> pdb=" O GLY P 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN P 119 " --> pdb=" O LEU P 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER P 120 " --> pdb=" O PHE P 117 " (cutoff:3.500A) Processing helix chain 'P' and resid 186 through 188 No H-bonds generated for 'chain 'P' and resid 186 through 188' Processing helix chain 'P' and resid 197 through 199 No H-bonds generated for 'chain 'P' and resid 197 through 199' Processing helix chain 'P' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN P 217 " --> pdb=" O ILE P 213 " (cutoff:3.500A) Processing helix chain 'P' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN P 228 " --> pdb=" O ARG P 224 " (cutoff:3.500A) Processing helix chain 'Q' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY Q 115 " --> pdb=" O TYR Q 112 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE Q 117 " --> pdb=" O GLN Q 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY Q 118 " --> pdb=" O GLY Q 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN Q 119 " --> pdb=" O LEU Q 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER Q 120 " --> pdb=" O PHE Q 117 " (cutoff:3.500A) Processing helix chain 'Q' and resid 186 through 188 No H-bonds generated for 'chain 'Q' and resid 186 through 188' Processing helix chain 'Q' and resid 197 through 199 No H-bonds generated for 'chain 'Q' and resid 197 through 199' Processing helix chain 'Q' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN Q 217 " --> pdb=" O ILE Q 213 " (cutoff:3.500A) Processing helix chain 'Q' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN Q 228 " --> pdb=" O ARG Q 224 " (cutoff:3.500A) Processing helix chain 'R' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY R 115 " --> pdb=" O TYR R 112 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE R 117 " --> pdb=" O GLN R 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY R 118 " --> pdb=" O GLY R 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN R 119 " --> pdb=" O LEU R 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER R 120 " --> pdb=" O PHE R 117 " (cutoff:3.500A) Processing helix chain 'R' and resid 186 through 188 No H-bonds generated for 'chain 'R' and resid 186 through 188' Processing helix chain 'R' and resid 197 through 199 No H-bonds generated for 'chain 'R' and resid 197 through 199' Processing helix chain 'R' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN R 217 " --> pdb=" O ILE R 213 " (cutoff:3.500A) Processing helix chain 'R' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN R 228 " --> pdb=" O ARG R 224 " (cutoff:3.500A) Processing helix chain 'S' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY S 115 " --> pdb=" O TYR S 112 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE S 117 " --> pdb=" O GLN S 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY S 118 " --> pdb=" O GLY S 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN S 119 " --> pdb=" O LEU S 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER S 120 " --> pdb=" O PHE S 117 " (cutoff:3.500A) Processing helix chain 'S' and resid 186 through 188 No H-bonds generated for 'chain 'S' and resid 186 through 188' Processing helix chain 'S' and resid 197 through 199 No H-bonds generated for 'chain 'S' and resid 197 through 199' Processing helix chain 'S' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN S 217 " --> pdb=" O ILE S 213 " (cutoff:3.500A) Processing helix chain 'S' and resid 221 through 229 removed outlier: 3.521A pdb=" N ASN S 228 " --> pdb=" O ARG S 224 " (cutoff:3.500A) Processing helix chain 'T' and resid 111 through 120 removed outlier: 5.075A pdb=" N GLY T 115 " --> pdb=" O TYR T 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE T 117 " --> pdb=" O GLN T 114 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N GLY T 118 " --> pdb=" O GLY T 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN T 119 " --> pdb=" O LEU T 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER T 120 " --> pdb=" O PHE T 117 " (cutoff:3.500A) Processing helix chain 'T' and resid 186 through 188 No H-bonds generated for 'chain 'T' and resid 186 through 188' Processing helix chain 'T' and resid 197 through 199 No H-bonds generated for 'chain 'T' and resid 197 through 199' Processing helix chain 'T' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN T 217 " --> pdb=" O ILE T 213 " (cutoff:3.500A) Processing helix chain 'T' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN T 228 " --> pdb=" O ARG T 224 " (cutoff:3.500A) Processing helix chain 'U' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY U 115 " --> pdb=" O TYR U 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE U 117 " --> pdb=" O GLN U 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY U 118 " --> pdb=" O GLY U 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN U 119 " --> pdb=" O LEU U 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER U 120 " --> pdb=" O PHE U 117 " (cutoff:3.500A) Processing helix chain 'U' and resid 186 through 188 No H-bonds generated for 'chain 'U' and resid 186 through 188' Processing helix chain 'U' and resid 197 through 199 No H-bonds generated for 'chain 'U' and resid 197 through 199' Processing helix chain 'U' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN U 217 " --> pdb=" O ILE U 213 " (cutoff:3.500A) Processing helix chain 'U' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN U 228 " --> pdb=" O ARG U 224 " (cutoff:3.500A) Processing helix chain 'V' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY V 115 " --> pdb=" O TYR V 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE V 117 " --> pdb=" O GLN V 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY V 118 " --> pdb=" O GLY V 115 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N ASN V 119 " --> pdb=" O LEU V 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER V 120 " --> pdb=" O PHE V 117 " (cutoff:3.500A) Processing helix chain 'V' and resid 186 through 188 No H-bonds generated for 'chain 'V' and resid 186 through 188' Processing helix chain 'V' and resid 197 through 199 No H-bonds generated for 'chain 'V' and resid 197 through 199' Processing helix chain 'V' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN V 217 " --> pdb=" O ILE V 213 " (cutoff:3.500A) Processing helix chain 'V' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN V 228 " --> pdb=" O ARG V 224 " (cutoff:3.500A) Processing helix chain 'W' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY W 115 " --> pdb=" O TYR W 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE W 117 " --> pdb=" O GLN W 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY W 118 " --> pdb=" O GLY W 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN W 119 " --> pdb=" O LEU W 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER W 120 " --> pdb=" O PHE W 117 " (cutoff:3.500A) Processing helix chain 'W' and resid 186 through 188 No H-bonds generated for 'chain 'W' and resid 186 through 188' Processing helix chain 'W' and resid 197 through 199 No H-bonds generated for 'chain 'W' and resid 197 through 199' Processing helix chain 'W' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN W 217 " --> pdb=" O ILE W 213 " (cutoff:3.500A) Processing helix chain 'W' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN W 228 " --> pdb=" O ARG W 224 " (cutoff:3.500A) Processing helix chain 'X' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY X 115 " --> pdb=" O TYR X 112 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE X 117 " --> pdb=" O GLN X 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY X 118 " --> pdb=" O GLY X 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN X 119 " --> pdb=" O LEU X 116 " (cutoff:3.500A) removed outlier: 4.043A pdb=" N SER X 120 " --> pdb=" O PHE X 117 " (cutoff:3.500A) Processing helix chain 'X' and resid 186 through 188 No H-bonds generated for 'chain 'X' and resid 186 through 188' Processing helix chain 'X' and resid 197 through 199 No H-bonds generated for 'chain 'X' and resid 197 through 199' Processing helix chain 'X' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN X 217 " --> pdb=" O ILE X 213 " (cutoff:3.500A) Processing helix chain 'X' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN X 228 " --> pdb=" O ARG X 224 " (cutoff:3.500A) Processing helix chain 'Y' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY Y 115 " --> pdb=" O TYR Y 112 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE Y 117 " --> pdb=" O GLN Y 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY Y 118 " --> pdb=" O GLY Y 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN Y 119 " --> pdb=" O LEU Y 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER Y 120 " --> pdb=" O PHE Y 117 " (cutoff:3.500A) Processing helix chain 'Y' and resid 186 through 188 No H-bonds generated for 'chain 'Y' and resid 186 through 188' Processing helix chain 'Y' and resid 197 through 199 No H-bonds generated for 'chain 'Y' and resid 197 through 199' Processing helix chain 'Y' and resid 212 through 217 removed outlier: 4.198A pdb=" N GLN Y 217 " --> pdb=" O ILE Y 213 " (cutoff:3.500A) Processing helix chain 'Y' and resid 221 through 229 removed outlier: 3.520A pdb=" N ASN Y 228 " --> pdb=" O ARG Y 224 " (cutoff:3.500A) Processing helix chain 'Z' and resid 111 through 120 removed outlier: 5.074A pdb=" N GLY Z 115 " --> pdb=" O TYR Z 112 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N PHE Z 117 " --> pdb=" O GLN Z 114 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N GLY Z 118 " --> pdb=" O GLY Z 115 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N ASN Z 119 " --> pdb=" O LEU Z 116 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N SER Z 120 " --> pdb=" O PHE Z 117 " (cutoff:3.500A) Processing helix chain 'Z' and resid 186 through 188 No H-bonds generated for 'chain 'Z' and resid 186 through 188' Processing helix chain 'Z' and resid 197 through 199 No H-bonds generated for 'chain 'Z' and resid 197 through 199' Processing helix chain 'Z' and resid 212 through 217 removed outlier: 4.197A pdb=" N GLN Z 217 " --> pdb=" O ILE Z 213 " (cutoff:3.500A) Processing helix chain 'Z' and resid 221 through 229 removed outlier: 3.519A pdb=" N ASN Z 228 " --> pdb=" O ARG Z 224 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 25 No H-bonds generated for 'chain 'a' and resid 22 through 25' Processing helix chain 'a' and resid 56 through 69 Processing helix chain 'a' and resid 194 through 207 Processing helix chain 'a' and resid 230 through 239 Processing helix chain 'a' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU a 338 " --> pdb=" O ALA a 334 " (cutoff:3.500A) Processing helix chain 'a' and resid 342 through 355 removed outlier: 4.076A pdb=" N SER a 347 " --> pdb=" O MET a 343 " (cutoff:3.500A) Processing helix chain 'b' and resid 22 through 25 No H-bonds generated for 'chain 'b' and resid 22 through 25' Processing helix chain 'b' and resid 56 through 69 Processing helix chain 'b' and resid 194 through 207 Processing helix chain 'b' and resid 230 through 239 Processing helix chain 'b' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU b 338 " --> pdb=" O ALA b 334 " (cutoff:3.500A) Processing helix chain 'b' and resid 342 through 355 removed outlier: 4.076A pdb=" N SER b 347 " --> pdb=" O MET b 343 " (cutoff:3.500A) Processing helix chain 'c' and resid 22 through 25 No H-bonds generated for 'chain 'c' and resid 22 through 25' Processing helix chain 'c' and resid 56 through 69 Processing helix chain 'c' and resid 194 through 207 Processing helix chain 'c' and resid 230 through 239 Processing helix chain 'c' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU c 338 " --> pdb=" O ALA c 334 " (cutoff:3.500A) Processing helix chain 'c' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER c 347 " --> pdb=" O MET c 343 " (cutoff:3.500A) Processing helix chain 'd' and resid 22 through 25 No H-bonds generated for 'chain 'd' and resid 22 through 25' Processing helix chain 'd' and resid 56 through 69 Processing helix chain 'd' and resid 194 through 207 Processing helix chain 'd' and resid 230 through 239 Processing helix chain 'd' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU d 338 " --> pdb=" O ALA d 334 " (cutoff:3.500A) Processing helix chain 'd' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER d 347 " --> pdb=" O MET d 343 " (cutoff:3.500A) Processing helix chain 'e' and resid 22 through 25 No H-bonds generated for 'chain 'e' and resid 22 through 25' Processing helix chain 'e' and resid 56 through 69 Processing helix chain 'e' and resid 194 through 207 Processing helix chain 'e' and resid 230 through 239 Processing helix chain 'e' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU e 338 " --> pdb=" O ALA e 334 " (cutoff:3.500A) Processing helix chain 'e' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER e 347 " --> pdb=" O MET e 343 " (cutoff:3.500A) Processing helix chain 'f' and resid 22 through 25 No H-bonds generated for 'chain 'f' and resid 22 through 25' Processing helix chain 'f' and resid 56 through 69 Processing helix chain 'f' and resid 194 through 207 Processing helix chain 'f' and resid 230 through 239 Processing helix chain 'f' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU f 338 " --> pdb=" O ALA f 334 " (cutoff:3.500A) Processing helix chain 'f' and resid 342 through 355 removed outlier: 4.076A pdb=" N SER f 347 " --> pdb=" O MET f 343 " (cutoff:3.500A) Processing helix chain 'g' and resid 22 through 25 No H-bonds generated for 'chain 'g' and resid 22 through 25' Processing helix chain 'g' and resid 56 through 69 Processing helix chain 'g' and resid 194 through 207 Processing helix chain 'g' and resid 230 through 239 Processing helix chain 'g' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU g 338 " --> pdb=" O ALA g 334 " (cutoff:3.500A) Processing helix chain 'g' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER g 347 " --> pdb=" O MET g 343 " (cutoff:3.500A) Processing helix chain 'h' and resid 22 through 25 No H-bonds generated for 'chain 'h' and resid 22 through 25' Processing helix chain 'h' and resid 56 through 69 Processing helix chain 'h' and resid 194 through 207 Processing helix chain 'h' and resid 230 through 239 Processing helix chain 'h' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU h 338 " --> pdb=" O ALA h 334 " (cutoff:3.500A) Processing helix chain 'h' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER h 347 " --> pdb=" O MET h 343 " (cutoff:3.500A) Processing helix chain 'i' and resid 22 through 25 No H-bonds generated for 'chain 'i' and resid 22 through 25' Processing helix chain 'i' and resid 56 through 69 Processing helix chain 'i' and resid 194 through 207 Processing helix chain 'i' and resid 230 through 239 Processing helix chain 'i' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU i 338 " --> pdb=" O ALA i 334 " (cutoff:3.500A) Processing helix chain 'i' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER i 347 " --> pdb=" O MET i 343 " (cutoff:3.500A) Processing helix chain 'j' and resid 22 through 25 No H-bonds generated for 'chain 'j' and resid 22 through 25' Processing helix chain 'j' and resid 56 through 69 Processing helix chain 'j' and resid 194 through 207 Processing helix chain 'j' and resid 230 through 239 Processing helix chain 'j' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU j 338 " --> pdb=" O ALA j 334 " (cutoff:3.500A) Processing helix chain 'j' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER j 347 " --> pdb=" O MET j 343 " (cutoff:3.500A) Processing helix chain 'k' and resid 22 through 25 No H-bonds generated for 'chain 'k' and resid 22 through 25' Processing helix chain 'k' and resid 56 through 69 Processing helix chain 'k' and resid 194 through 207 Processing helix chain 'k' and resid 230 through 239 Processing helix chain 'k' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU k 338 " --> pdb=" O ALA k 334 " (cutoff:3.500A) Processing helix chain 'k' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER k 347 " --> pdb=" O MET k 343 " (cutoff:3.500A) Processing helix chain 'l' and resid 22 through 25 No H-bonds generated for 'chain 'l' and resid 22 through 25' Processing helix chain 'l' and resid 56 through 69 Processing helix chain 'l' and resid 194 through 207 Processing helix chain 'l' and resid 230 through 239 Processing helix chain 'l' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU l 338 " --> pdb=" O ALA l 334 " (cutoff:3.500A) Processing helix chain 'l' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER l 347 " --> pdb=" O MET l 343 " (cutoff:3.500A) Processing helix chain 'm' and resid 22 through 25 No H-bonds generated for 'chain 'm' and resid 22 through 25' Processing helix chain 'm' and resid 56 through 69 Processing helix chain 'm' and resid 194 through 207 Processing helix chain 'm' and resid 230 through 239 Processing helix chain 'm' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU m 338 " --> pdb=" O ALA m 334 " (cutoff:3.500A) Processing helix chain 'm' and resid 342 through 355 removed outlier: 4.076A pdb=" N SER m 347 " --> pdb=" O MET m 343 " (cutoff:3.500A) Processing helix chain 'n' and resid 22 through 25 No H-bonds generated for 'chain 'n' and resid 22 through 25' Processing helix chain 'n' and resid 56 through 69 Processing helix chain 'n' and resid 194 through 207 Processing helix chain 'n' and resid 230 through 239 Processing helix chain 'n' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU n 338 " --> pdb=" O ALA n 334 " (cutoff:3.500A) Processing helix chain 'n' and resid 342 through 355 removed outlier: 4.076A pdb=" N SER n 347 " --> pdb=" O MET n 343 " (cutoff:3.500A) Processing helix chain 'o' and resid 22 through 25 No H-bonds generated for 'chain 'o' and resid 22 through 25' Processing helix chain 'o' and resid 56 through 69 Processing helix chain 'o' and resid 194 through 207 Processing helix chain 'o' and resid 230 through 239 Processing helix chain 'o' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU o 338 " --> pdb=" O ALA o 334 " (cutoff:3.500A) Processing helix chain 'o' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER o 347 " --> pdb=" O MET o 343 " (cutoff:3.500A) Processing helix chain 'p' and resid 22 through 25 No H-bonds generated for 'chain 'p' and resid 22 through 25' Processing helix chain 'p' and resid 56 through 69 Processing helix chain 'p' and resid 194 through 207 Processing helix chain 'p' and resid 230 through 239 Processing helix chain 'p' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU p 338 " --> pdb=" O ALA p 334 " (cutoff:3.500A) Processing helix chain 'p' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER p 347 " --> pdb=" O MET p 343 " (cutoff:3.500A) Processing helix chain 'q' and resid 22 through 25 No H-bonds generated for 'chain 'q' and resid 22 through 25' Processing helix chain 'q' and resid 56 through 69 Processing helix chain 'q' and resid 194 through 207 Processing helix chain 'q' and resid 230 through 239 Processing helix chain 'q' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU q 338 " --> pdb=" O ALA q 334 " (cutoff:3.500A) Processing helix chain 'q' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER q 347 " --> pdb=" O MET q 343 " (cutoff:3.500A) Processing helix chain 'r' and resid 22 through 25 No H-bonds generated for 'chain 'r' and resid 22 through 25' Processing helix chain 'r' and resid 56 through 69 Processing helix chain 'r' and resid 194 through 207 Processing helix chain 'r' and resid 230 through 239 Processing helix chain 'r' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU r 338 " --> pdb=" O ALA r 334 " (cutoff:3.500A) Processing helix chain 'r' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER r 347 " --> pdb=" O MET r 343 " (cutoff:3.500A) Processing helix chain 's' and resid 22 through 25 No H-bonds generated for 'chain 's' and resid 22 through 25' Processing helix chain 's' and resid 56 through 69 Processing helix chain 's' and resid 194 through 207 Processing helix chain 's' and resid 230 through 239 Processing helix chain 's' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU s 338 " --> pdb=" O ALA s 334 " (cutoff:3.500A) Processing helix chain 's' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER s 347 " --> pdb=" O MET s 343 " (cutoff:3.500A) Processing helix chain 't' and resid 22 through 25 No H-bonds generated for 'chain 't' and resid 22 through 25' Processing helix chain 't' and resid 56 through 69 Processing helix chain 't' and resid 194 through 207 Processing helix chain 't' and resid 230 through 239 Processing helix chain 't' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU t 338 " --> pdb=" O ALA t 334 " (cutoff:3.500A) Processing helix chain 't' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER t 347 " --> pdb=" O MET t 343 " (cutoff:3.500A) Processing helix chain 'u' and resid 22 through 25 No H-bonds generated for 'chain 'u' and resid 22 through 25' Processing helix chain 'u' and resid 56 through 69 Processing helix chain 'u' and resid 194 through 207 Processing helix chain 'u' and resid 230 through 239 Processing helix chain 'u' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU u 338 " --> pdb=" O ALA u 334 " (cutoff:3.500A) Processing helix chain 'u' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER u 347 " --> pdb=" O MET u 343 " (cutoff:3.500A) Processing helix chain 'v' and resid 22 through 25 No H-bonds generated for 'chain 'v' and resid 22 through 25' Processing helix chain 'v' and resid 56 through 69 Processing helix chain 'v' and resid 194 through 207 Processing helix chain 'v' and resid 230 through 239 Processing helix chain 'v' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU v 338 " --> pdb=" O ALA v 334 " (cutoff:3.500A) Processing helix chain 'v' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER v 347 " --> pdb=" O MET v 343 " (cutoff:3.500A) Processing helix chain 'w' and resid 22 through 25 No H-bonds generated for 'chain 'w' and resid 22 through 25' Processing helix chain 'w' and resid 56 through 69 Processing helix chain 'w' and resid 194 through 207 Processing helix chain 'w' and resid 230 through 239 Processing helix chain 'w' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU w 338 " --> pdb=" O ALA w 334 " (cutoff:3.500A) Processing helix chain 'w' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER w 347 " --> pdb=" O MET w 343 " (cutoff:3.500A) Processing helix chain 'x' and resid 22 through 25 No H-bonds generated for 'chain 'x' and resid 22 through 25' Processing helix chain 'x' and resid 56 through 69 Processing helix chain 'x' and resid 194 through 207 Processing helix chain 'x' and resid 230 through 239 Processing helix chain 'x' and resid 328 through 338 removed outlier: 3.953A pdb=" N LEU x 338 " --> pdb=" O ALA x 334 " (cutoff:3.500A) Processing helix chain 'x' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER x 347 " --> pdb=" O MET x 343 " (cutoff:3.500A) Processing helix chain 'y' and resid 22 through 25 No H-bonds generated for 'chain 'y' and resid 22 through 25' Processing helix chain 'y' and resid 56 through 69 Processing helix chain 'y' and resid 194 through 207 Processing helix chain 'y' and resid 230 through 239 Processing helix chain 'y' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU y 338 " --> pdb=" O ALA y 334 " (cutoff:3.500A) Processing helix chain 'y' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER y 347 " --> pdb=" O MET y 343 " (cutoff:3.500A) Processing helix chain 'z' and resid 22 through 25 No H-bonds generated for 'chain 'z' and resid 22 through 25' Processing helix chain 'z' and resid 56 through 69 Processing helix chain 'z' and resid 194 through 207 Processing helix chain 'z' and resid 230 through 239 Processing helix chain 'z' and resid 328 through 338 removed outlier: 3.954A pdb=" N LEU z 338 " --> pdb=" O ALA z 334 " (cutoff:3.500A) Processing helix chain 'z' and resid 342 through 355 removed outlier: 4.077A pdb=" N SER z 347 " --> pdb=" O MET z 343 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL A 195 " --> pdb=" O THR A 77 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR A 79 " --> pdb=" O VAL A 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR A 147 " --> pdb=" O GLN A 168 " (cutoff:3.500A) removed outlier: 9.624A pdb=" N GLN A 168 " --> pdb=" O THR A 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR A 149 " --> pdb=" O GLU A 166 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU A 166 " --> pdb=" O THR A 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS A 162 " --> pdb=" O ASP A 153 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR A 175 " --> pdb=" O ASN A 210 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL B 195 " --> pdb=" O THR B 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR B 79 " --> pdb=" O VAL B 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR B 147 " --> pdb=" O GLN B 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN B 168 " --> pdb=" O THR B 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR B 149 " --> pdb=" O GLU B 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU B 166 " --> pdb=" O THR B 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS B 162 " --> pdb=" O ASP B 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR B 175 " --> pdb=" O ASN B 210 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL C 195 " --> pdb=" O THR C 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR C 79 " --> pdb=" O VAL C 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR C 147 " --> pdb=" O GLN C 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN C 168 " --> pdb=" O THR C 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR C 149 " --> pdb=" O GLU C 166 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU C 166 " --> pdb=" O THR C 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS C 162 " --> pdb=" O ASP C 153 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR C 175 " --> pdb=" O ASN C 210 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'D' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL D 195 " --> pdb=" O THR D 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR D 79 " --> pdb=" O VAL D 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR D 147 " --> pdb=" O GLN D 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN D 168 " --> pdb=" O THR D 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR D 149 " --> pdb=" O GLU D 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU D 166 " --> pdb=" O THR D 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS D 162 " --> pdb=" O ASP D 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR D 175 " --> pdb=" O ASN D 210 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'E' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL E 195 " --> pdb=" O THR E 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR E 79 " --> pdb=" O VAL E 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR E 147 " --> pdb=" O GLN E 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN E 168 " --> pdb=" O THR E 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR E 149 " --> pdb=" O GLU E 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU E 166 " --> pdb=" O THR E 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS E 162 " --> pdb=" O ASP E 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR E 175 " --> pdb=" O ASN E 210 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'F' and resid 194 through 196 removed outlier: 9.100A pdb=" N VAL F 195 " --> pdb=" O THR F 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR F 79 " --> pdb=" O VAL F 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR F 147 " --> pdb=" O GLN F 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN F 168 " --> pdb=" O THR F 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR F 149 " --> pdb=" O GLU F 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU F 166 " --> pdb=" O THR F 149 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N HIS F 162 " --> pdb=" O ASP F 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR F 175 " --> pdb=" O ASN F 210 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'G' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL G 195 " --> pdb=" O THR G 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR G 79 " --> pdb=" O VAL G 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR G 147 " --> pdb=" O GLN G 168 " (cutoff:3.500A) removed outlier: 9.624A pdb=" N GLN G 168 " --> pdb=" O THR G 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR G 149 " --> pdb=" O GLU G 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU G 166 " --> pdb=" O THR G 149 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N HIS G 162 " --> pdb=" O ASP G 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR G 175 " --> pdb=" O ASN G 210 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'H' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL H 195 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR H 79 " --> pdb=" O VAL H 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR H 147 " --> pdb=" O GLN H 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN H 168 " --> pdb=" O THR H 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR H 149 " --> pdb=" O GLU H 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU H 166 " --> pdb=" O THR H 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS H 162 " --> pdb=" O ASP H 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR H 175 " --> pdb=" O ASN H 210 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'I' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL I 195 " --> pdb=" O THR I 77 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR I 79 " --> pdb=" O VAL I 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR I 147 " --> pdb=" O GLN I 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN I 168 " --> pdb=" O THR I 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR I 149 " --> pdb=" O GLU I 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU I 166 " --> pdb=" O THR I 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS I 162 " --> pdb=" O ASP I 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR I 175 " --> pdb=" O ASN I 210 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'J' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL J 195 " --> pdb=" O THR J 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR J 79 " --> pdb=" O VAL J 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR J 147 " --> pdb=" O GLN J 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN J 168 " --> pdb=" O THR J 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR J 149 " --> pdb=" O GLU J 166 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU J 166 " --> pdb=" O THR J 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS J 162 " --> pdb=" O ASP J 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR J 175 " --> pdb=" O ASN J 210 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'K' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL K 195 " --> pdb=" O THR K 77 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR K 79 " --> pdb=" O VAL K 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR K 147 " --> pdb=" O GLN K 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN K 168 " --> pdb=" O THR K 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR K 149 " --> pdb=" O GLU K 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU K 166 " --> pdb=" O THR K 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS K 162 " --> pdb=" O ASP K 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR K 175 " --> pdb=" O ASN K 210 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'L' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL L 195 " --> pdb=" O THR L 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR L 79 " --> pdb=" O VAL L 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR L 147 " --> pdb=" O GLN L 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN L 168 " --> pdb=" O THR L 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR L 149 " --> pdb=" O GLU L 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU L 166 " --> pdb=" O THR L 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS L 162 " --> pdb=" O ASP L 153 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR L 175 " --> pdb=" O ASN L 210 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'M' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL M 195 " --> pdb=" O THR M 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR M 79 " --> pdb=" O VAL M 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR M 147 " --> pdb=" O GLN M 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN M 168 " --> pdb=" O THR M 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR M 149 " --> pdb=" O GLU M 166 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU M 166 " --> pdb=" O THR M 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS M 162 " --> pdb=" O ASP M 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR M 175 " --> pdb=" O ASN M 210 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'N' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL N 195 " --> pdb=" O THR N 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR N 79 " --> pdb=" O VAL N 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR N 147 " --> pdb=" O GLN N 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN N 168 " --> pdb=" O THR N 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR N 149 " --> pdb=" O GLU N 166 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU N 166 " --> pdb=" O THR N 149 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N HIS N 162 " --> pdb=" O ASP N 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR N 175 " --> pdb=" O ASN N 210 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'O' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL O 195 " --> pdb=" O THR O 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR O 79 " --> pdb=" O VAL O 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR O 147 " --> pdb=" O GLN O 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN O 168 " --> pdb=" O THR O 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR O 149 " --> pdb=" O GLU O 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU O 166 " --> pdb=" O THR O 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS O 162 " --> pdb=" O ASP O 153 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR O 175 " --> pdb=" O ASN O 210 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'P' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL P 195 " --> pdb=" O THR P 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR P 79 " --> pdb=" O VAL P 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR P 147 " --> pdb=" O GLN P 168 " (cutoff:3.500A) removed outlier: 9.624A pdb=" N GLN P 168 " --> pdb=" O THR P 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR P 149 " --> pdb=" O GLU P 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU P 166 " --> pdb=" O THR P 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS P 162 " --> pdb=" O ASP P 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR P 175 " --> pdb=" O ASN P 210 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'Q' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL Q 195 " --> pdb=" O THR Q 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR Q 79 " --> pdb=" O VAL Q 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR Q 147 " --> pdb=" O GLN Q 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN Q 168 " --> pdb=" O THR Q 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR Q 149 " --> pdb=" O GLU Q 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU Q 166 " --> pdb=" O THR Q 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS Q 162 " --> pdb=" O ASP Q 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR Q 175 " --> pdb=" O ASN Q 210 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'R' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL R 195 " --> pdb=" O THR R 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR R 79 " --> pdb=" O VAL R 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR R 147 " --> pdb=" O GLN R 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN R 168 " --> pdb=" O THR R 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR R 149 " --> pdb=" O GLU R 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU R 166 " --> pdb=" O THR R 149 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N HIS R 162 " --> pdb=" O ASP R 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR R 175 " --> pdb=" O ASN R 210 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'S' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL S 195 " --> pdb=" O THR S 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR S 79 " --> pdb=" O VAL S 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR S 147 " --> pdb=" O GLN S 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN S 168 " --> pdb=" O THR S 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR S 149 " --> pdb=" O GLU S 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU S 166 " --> pdb=" O THR S 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS S 162 " --> pdb=" O ASP S 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR S 175 " --> pdb=" O ASN S 210 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'T' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL T 195 " --> pdb=" O THR T 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR T 79 " --> pdb=" O VAL T 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR T 147 " --> pdb=" O GLN T 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN T 168 " --> pdb=" O THR T 147 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N THR T 149 " --> pdb=" O GLU T 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU T 166 " --> pdb=" O THR T 149 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N HIS T 162 " --> pdb=" O ASP T 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR T 175 " --> pdb=" O ASN T 210 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'U' and resid 194 through 196 removed outlier: 9.102A pdb=" N VAL U 195 " --> pdb=" O THR U 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR U 79 " --> pdb=" O VAL U 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR U 147 " --> pdb=" O GLN U 168 " (cutoff:3.500A) removed outlier: 9.626A pdb=" N GLN U 168 " --> pdb=" O THR U 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR U 149 " --> pdb=" O GLU U 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU U 166 " --> pdb=" O THR U 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS U 162 " --> pdb=" O ASP U 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR U 175 " --> pdb=" O ASN U 210 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'V' and resid 194 through 196 removed outlier: 9.100A pdb=" N VAL V 195 " --> pdb=" O THR V 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR V 79 " --> pdb=" O VAL V 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR V 147 " --> pdb=" O GLN V 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN V 168 " --> pdb=" O THR V 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR V 149 " --> pdb=" O GLU V 166 " (cutoff:3.500A) removed outlier: 5.064A pdb=" N GLU V 166 " --> pdb=" O THR V 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS V 162 " --> pdb=" O ASP V 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR V 175 " --> pdb=" O ASN V 210 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'W' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL W 195 " --> pdb=" O THR W 77 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR W 79 " --> pdb=" O VAL W 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR W 147 " --> pdb=" O GLN W 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN W 168 " --> pdb=" O THR W 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR W 149 " --> pdb=" O GLU W 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU W 166 " --> pdb=" O THR W 149 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N HIS W 162 " --> pdb=" O ASP W 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR W 175 " --> pdb=" O ASN W 210 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'X' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL X 195 " --> pdb=" O THR X 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR X 79 " --> pdb=" O VAL X 195 " (cutoff:3.500A) removed outlier: 13.176A pdb=" N THR X 147 " --> pdb=" O GLN X 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN X 168 " --> pdb=" O THR X 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR X 149 " --> pdb=" O GLU X 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU X 166 " --> pdb=" O THR X 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS X 162 " --> pdb=" O ASP X 153 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N THR X 175 " --> pdb=" O ASN X 210 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'Y' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL Y 195 " --> pdb=" O THR Y 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR Y 79 " --> pdb=" O VAL Y 195 " (cutoff:3.500A) removed outlier: 13.178A pdb=" N THR Y 147 " --> pdb=" O GLN Y 168 " (cutoff:3.500A) removed outlier: 9.624A pdb=" N GLN Y 168 " --> pdb=" O THR Y 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR Y 149 " --> pdb=" O GLU Y 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU Y 166 " --> pdb=" O THR Y 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS Y 162 " --> pdb=" O ASP Y 153 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N THR Y 175 " --> pdb=" O ASN Y 210 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'Z' and resid 194 through 196 removed outlier: 9.101A pdb=" N VAL Z 195 " --> pdb=" O THR Z 77 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N THR Z 79 " --> pdb=" O VAL Z 195 " (cutoff:3.500A) removed outlier: 13.177A pdb=" N THR Z 147 " --> pdb=" O GLN Z 168 " (cutoff:3.500A) removed outlier: 9.625A pdb=" N GLN Z 168 " --> pdb=" O THR Z 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N THR Z 149 " --> pdb=" O GLU Z 166 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU Z 166 " --> pdb=" O THR Z 149 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N HIS Z 162 " --> pdb=" O ASP Z 153 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N THR Z 175 " --> pdb=" O ASN Z 210 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'a' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR a 220 " --> pdb=" O ASP a 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP a 217 " --> pdb=" O THR a 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN a 222 " --> pdb=" O ALA a 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA a 215 " --> pdb=" O GLN a 222 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'a' and resid 34 through 43 Processing sheet with id= AC, first strand: chain 'a' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU a 126 " --> pdb=" O TYR a 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU a 136 " --> pdb=" O THR a 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR a 124 " --> pdb=" O LEU a 136 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'a' and resid 261 through 264 Processing sheet with id= AE, first strand: chain 'a' and resid 273 through 276 Processing sheet with id= AF, first strand: chain 'b' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR b 220 " --> pdb=" O ASP b 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP b 217 " --> pdb=" O THR b 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN b 222 " --> pdb=" O ALA b 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA b 215 " --> pdb=" O GLN b 222 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'b' and resid 34 through 43 Processing sheet with id= AH, first strand: chain 'b' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU b 126 " --> pdb=" O TYR b 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU b 136 " --> pdb=" O THR b 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR b 124 " --> pdb=" O LEU b 136 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'b' and resid 261 through 264 Processing sheet with id= AJ, first strand: chain 'b' and resid 273 through 276 Processing sheet with id= AK, first strand: chain 'c' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR c 220 " --> pdb=" O ASP c 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP c 217 " --> pdb=" O THR c 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN c 222 " --> pdb=" O ALA c 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA c 215 " --> pdb=" O GLN c 222 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'c' and resid 34 through 43 Processing sheet with id= AM, first strand: chain 'c' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU c 126 " --> pdb=" O TYR c 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU c 136 " --> pdb=" O THR c 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR c 124 " --> pdb=" O LEU c 136 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'c' and resid 261 through 264 Processing sheet with id= AO, first strand: chain 'c' and resid 273 through 276 Processing sheet with id= AP, first strand: chain 'd' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR d 220 " --> pdb=" O ASP d 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP d 217 " --> pdb=" O THR d 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN d 222 " --> pdb=" O ALA d 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA d 215 " --> pdb=" O GLN d 222 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'd' and resid 34 through 43 Processing sheet with id= AR, first strand: chain 'd' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU d 126 " --> pdb=" O TYR d 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU d 136 " --> pdb=" O THR d 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR d 124 " --> pdb=" O LEU d 136 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'd' and resid 261 through 264 Processing sheet with id= AT, first strand: chain 'd' and resid 273 through 276 Processing sheet with id= AU, first strand: chain 'e' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR e 220 " --> pdb=" O ASP e 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP e 217 " --> pdb=" O THR e 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN e 222 " --> pdb=" O ALA e 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA e 215 " --> pdb=" O GLN e 222 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'e' and resid 34 through 43 Processing sheet with id= AW, first strand: chain 'e' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU e 126 " --> pdb=" O TYR e 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU e 136 " --> pdb=" O THR e 124 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N THR e 124 " --> pdb=" O LEU e 136 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'e' and resid 261 through 264 Processing sheet with id= AY, first strand: chain 'e' and resid 273 through 276 Processing sheet with id= AZ, first strand: chain 'f' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR f 220 " --> pdb=" O ASP f 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP f 217 " --> pdb=" O THR f 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN f 222 " --> pdb=" O ALA f 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA f 215 " --> pdb=" O GLN f 222 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'f' and resid 34 through 43 Processing sheet with id= BB, first strand: chain 'f' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU f 126 " --> pdb=" O TYR f 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU f 136 " --> pdb=" O THR f 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR f 124 " --> pdb=" O LEU f 136 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'f' and resid 261 through 264 Processing sheet with id= BD, first strand: chain 'f' and resid 273 through 276 Processing sheet with id= BE, first strand: chain 'g' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR g 220 " --> pdb=" O ASP g 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP g 217 " --> pdb=" O THR g 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN g 222 " --> pdb=" O ALA g 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA g 215 " --> pdb=" O GLN g 222 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'g' and resid 34 through 43 Processing sheet with id= BG, first strand: chain 'g' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU g 126 " --> pdb=" O TYR g 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU g 136 " --> pdb=" O THR g 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR g 124 " --> pdb=" O LEU g 136 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'g' and resid 261 through 264 Processing sheet with id= BI, first strand: chain 'g' and resid 273 through 276 Processing sheet with id= BJ, first strand: chain 'h' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR h 220 " --> pdb=" O ASP h 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP h 217 " --> pdb=" O THR h 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN h 222 " --> pdb=" O ALA h 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA h 215 " --> pdb=" O GLN h 222 " (cutoff:3.500A) Processing sheet with id= BK, first strand: chain 'h' and resid 34 through 43 Processing sheet with id= BL, first strand: chain 'h' and resid 169 through 171 removed outlier: 6.790A pdb=" N LEU h 126 " --> pdb=" O TYR h 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU h 136 " --> pdb=" O THR h 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR h 124 " --> pdb=" O LEU h 136 " (cutoff:3.500A) Processing sheet with id= BM, first strand: chain 'h' and resid 261 through 264 Processing sheet with id= BN, first strand: chain 'h' and resid 273 through 276 Processing sheet with id= BO, first strand: chain 'i' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR i 220 " --> pdb=" O ASP i 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP i 217 " --> pdb=" O THR i 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN i 222 " --> pdb=" O ALA i 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA i 215 " --> pdb=" O GLN i 222 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'i' and resid 34 through 43 Processing sheet with id= BQ, first strand: chain 'i' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU i 126 " --> pdb=" O TYR i 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU i 136 " --> pdb=" O THR i 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR i 124 " --> pdb=" O LEU i 136 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'i' and resid 261 through 264 Processing sheet with id= BS, first strand: chain 'i' and resid 273 through 276 Processing sheet with id= BT, first strand: chain 'j' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR j 220 " --> pdb=" O ASP j 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP j 217 " --> pdb=" O THR j 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN j 222 " --> pdb=" O ALA j 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA j 215 " --> pdb=" O GLN j 222 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'j' and resid 34 through 43 Processing sheet with id= BV, first strand: chain 'j' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU j 126 " --> pdb=" O TYR j 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU j 136 " --> pdb=" O THR j 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR j 124 " --> pdb=" O LEU j 136 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'j' and resid 261 through 264 Processing sheet with id= BX, first strand: chain 'j' and resid 273 through 276 Processing sheet with id= BY, first strand: chain 'k' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR k 220 " --> pdb=" O ASP k 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP k 217 " --> pdb=" O THR k 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN k 222 " --> pdb=" O ALA k 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA k 215 " --> pdb=" O GLN k 222 " (cutoff:3.500A) Processing sheet with id= BZ, first strand: chain 'k' and resid 34 through 43 Processing sheet with id= CA, first strand: chain 'k' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU k 126 " --> pdb=" O TYR k 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU k 136 " --> pdb=" O THR k 124 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THR k 124 " --> pdb=" O LEU k 136 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'k' and resid 261 through 264 Processing sheet with id= CC, first strand: chain 'k' and resid 273 through 276 Processing sheet with id= CD, first strand: chain 'l' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR l 220 " --> pdb=" O ASP l 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP l 217 " --> pdb=" O THR l 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN l 222 " --> pdb=" O ALA l 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA l 215 " --> pdb=" O GLN l 222 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'l' and resid 34 through 43 Processing sheet with id= CF, first strand: chain 'l' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU l 126 " --> pdb=" O TYR l 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU l 136 " --> pdb=" O THR l 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR l 124 " --> pdb=" O LEU l 136 " (cutoff:3.500A) Processing sheet with id= CG, first strand: chain 'l' and resid 261 through 264 Processing sheet with id= CH, first strand: chain 'l' and resid 273 through 276 Processing sheet with id= CI, first strand: chain 'm' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR m 220 " --> pdb=" O ASP m 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP m 217 " --> pdb=" O THR m 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN m 222 " --> pdb=" O ALA m 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA m 215 " --> pdb=" O GLN m 222 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'm' and resid 34 through 43 Processing sheet with id= CK, first strand: chain 'm' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU m 126 " --> pdb=" O TYR m 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU m 136 " --> pdb=" O THR m 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR m 124 " --> pdb=" O LEU m 136 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'm' and resid 261 through 264 Processing sheet with id= CM, first strand: chain 'm' and resid 273 through 276 Processing sheet with id= CN, first strand: chain 'n' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR n 220 " --> pdb=" O ASP n 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP n 217 " --> pdb=" O THR n 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN n 222 " --> pdb=" O ALA n 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA n 215 " --> pdb=" O GLN n 222 " (cutoff:3.500A) Processing sheet with id= CO, first strand: chain 'n' and resid 34 through 43 Processing sheet with id= CP, first strand: chain 'n' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU n 126 " --> pdb=" O TYR n 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU n 136 " --> pdb=" O THR n 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR n 124 " --> pdb=" O LEU n 136 " (cutoff:3.500A) Processing sheet with id= CQ, first strand: chain 'n' and resid 261 through 264 Processing sheet with id= CR, first strand: chain 'n' and resid 273 through 276 Processing sheet with id= CS, first strand: chain 'o' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR o 220 " --> pdb=" O ASP o 217 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ASP o 217 " --> pdb=" O THR o 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN o 222 " --> pdb=" O ALA o 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA o 215 " --> pdb=" O GLN o 222 " (cutoff:3.500A) Processing sheet with id= CT, first strand: chain 'o' and resid 34 through 43 Processing sheet with id= CU, first strand: chain 'o' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU o 126 " --> pdb=" O TYR o 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU o 136 " --> pdb=" O THR o 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR o 124 " --> pdb=" O LEU o 136 " (cutoff:3.500A) Processing sheet with id= CV, first strand: chain 'o' and resid 261 through 264 Processing sheet with id= CW, first strand: chain 'o' and resid 273 through 276 Processing sheet with id= CX, first strand: chain 'p' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR p 220 " --> pdb=" O ASP p 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP p 217 " --> pdb=" O THR p 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN p 222 " --> pdb=" O ALA p 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA p 215 " --> pdb=" O GLN p 222 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'p' and resid 34 through 43 Processing sheet with id= CZ, first strand: chain 'p' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU p 126 " --> pdb=" O TYR p 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU p 136 " --> pdb=" O THR p 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR p 124 " --> pdb=" O LEU p 136 " (cutoff:3.500A) Processing sheet with id= DA, first strand: chain 'p' and resid 261 through 264 Processing sheet with id= DB, first strand: chain 'p' and resid 273 through 276 Processing sheet with id= DC, first strand: chain 'q' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR q 220 " --> pdb=" O ASP q 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP q 217 " --> pdb=" O THR q 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN q 222 " --> pdb=" O ALA q 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA q 215 " --> pdb=" O GLN q 222 " (cutoff:3.500A) Processing sheet with id= DD, first strand: chain 'q' and resid 34 through 43 Processing sheet with id= DE, first strand: chain 'q' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU q 126 " --> pdb=" O TYR q 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU q 136 " --> pdb=" O THR q 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR q 124 " --> pdb=" O LEU q 136 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'q' and resid 261 through 264 Processing sheet with id= DG, first strand: chain 'q' and resid 273 through 276 Processing sheet with id= DH, first strand: chain 'r' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR r 220 " --> pdb=" O ASP r 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP r 217 " --> pdb=" O THR r 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN r 222 " --> pdb=" O ALA r 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA r 215 " --> pdb=" O GLN r 222 " (cutoff:3.500A) Processing sheet with id= DI, first strand: chain 'r' and resid 34 through 43 Processing sheet with id= DJ, first strand: chain 'r' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU r 126 " --> pdb=" O TYR r 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU r 136 " --> pdb=" O THR r 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR r 124 " --> pdb=" O LEU r 136 " (cutoff:3.500A) Processing sheet with id= DK, first strand: chain 'r' and resid 261 through 264 Processing sheet with id= DL, first strand: chain 'r' and resid 273 through 276 Processing sheet with id= DM, first strand: chain 's' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR s 220 " --> pdb=" O ASP s 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP s 217 " --> pdb=" O THR s 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN s 222 " --> pdb=" O ALA s 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA s 215 " --> pdb=" O GLN s 222 " (cutoff:3.500A) Processing sheet with id= DN, first strand: chain 's' and resid 34 through 43 Processing sheet with id= DO, first strand: chain 's' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU s 126 " --> pdb=" O TYR s 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU s 136 " --> pdb=" O THR s 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR s 124 " --> pdb=" O LEU s 136 " (cutoff:3.500A) Processing sheet with id= DP, first strand: chain 's' and resid 261 through 264 Processing sheet with id= DQ, first strand: chain 's' and resid 273 through 276 Processing sheet with id= DR, first strand: chain 't' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR t 220 " --> pdb=" O ASP t 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP t 217 " --> pdb=" O THR t 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN t 222 " --> pdb=" O ALA t 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA t 215 " --> pdb=" O GLN t 222 " (cutoff:3.500A) Processing sheet with id= DS, first strand: chain 't' and resid 34 through 43 Processing sheet with id= DT, first strand: chain 't' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU t 126 " --> pdb=" O TYR t 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU t 136 " --> pdb=" O THR t 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR t 124 " --> pdb=" O LEU t 136 " (cutoff:3.500A) Processing sheet with id= DU, first strand: chain 't' and resid 261 through 264 Processing sheet with id= DV, first strand: chain 't' and resid 273 through 276 Processing sheet with id= DW, first strand: chain 'u' and resid 26 through 28 removed outlier: 3.596A pdb=" N THR u 220 " --> pdb=" O ASP u 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP u 217 " --> pdb=" O THR u 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN u 222 " --> pdb=" O ALA u 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA u 215 " --> pdb=" O GLN u 222 " (cutoff:3.500A) Processing sheet with id= DX, first strand: chain 'u' and resid 34 through 43 Processing sheet with id= DY, first strand: chain 'u' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU u 126 " --> pdb=" O TYR u 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU u 136 " --> pdb=" O THR u 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR u 124 " --> pdb=" O LEU u 136 " (cutoff:3.500A) Processing sheet with id= DZ, first strand: chain 'u' and resid 261 through 264 Processing sheet with id= EA, first strand: chain 'u' and resid 273 through 276 Processing sheet with id= ,, first strand: chain 'v' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR v 220 " --> pdb=" O ASP v 217 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ASP v 217 " --> pdb=" O THR v 220 " (cutoff:3.500A) removed outlier: 6.365A pdb=" N GLN v 222 " --> pdb=" O ALA v 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA v 215 " --> pdb=" O GLN v 222 " (cutoff:3.500A) Processing sheet with id= -, first strand: chain 'v' and resid 34 through 43 Processing sheet with id= ., first strand: chain 'v' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU v 126 " --> pdb=" O TYR v 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU v 136 " --> pdb=" O THR v 124 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THR v 124 " --> pdb=" O LEU v 136 " (cutoff:3.500A) Processing sheet with id= /, first strand: chain 'v' and resid 261 through 264 Processing sheet with id= 0, first strand: chain 'v' and resid 273 through 276 Processing sheet with id= 1, first strand: chain 'w' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR w 220 " --> pdb=" O ASP w 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP w 217 " --> pdb=" O THR w 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN w 222 " --> pdb=" O ALA w 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA w 215 " --> pdb=" O GLN w 222 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'w' and resid 34 through 43 Processing sheet with id= 3, first strand: chain 'w' and resid 169 through 171 removed outlier: 6.788A pdb=" N LEU w 126 " --> pdb=" O TYR w 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU w 136 " --> pdb=" O THR w 124 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N THR w 124 " --> pdb=" O LEU w 136 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'w' and resid 261 through 264 Processing sheet with id= 5, first strand: chain 'w' and resid 273 through 276 Processing sheet with id= 6, first strand: chain 'x' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR x 220 " --> pdb=" O ASP x 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP x 217 " --> pdb=" O THR x 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN x 222 " --> pdb=" O ALA x 215 " (cutoff:3.500A) removed outlier: 5.481A pdb=" N ALA x 215 " --> pdb=" O GLN x 222 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'x' and resid 34 through 43 Processing sheet with id= 8, first strand: chain 'x' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU x 126 " --> pdb=" O TYR x 134 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N LEU x 136 " --> pdb=" O THR x 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR x 124 " --> pdb=" O LEU x 136 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'x' and resid 261 through 264 Processing sheet with id= :, first strand: chain 'x' and resid 273 through 276 Processing sheet with id= ;, first strand: chain 'y' and resid 26 through 28 removed outlier: 3.597A pdb=" N THR y 220 " --> pdb=" O ASP y 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP y 217 " --> pdb=" O THR y 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN y 222 " --> pdb=" O ALA y 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA y 215 " --> pdb=" O GLN y 222 " (cutoff:3.500A) Processing sheet with id= <, first strand: chain 'y' and resid 34 through 43 Processing sheet with id= =, first strand: chain 'y' and resid 169 through 171 removed outlier: 6.789A pdb=" N LEU y 126 " --> pdb=" O TYR y 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU y 136 " --> pdb=" O THR y 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR y 124 " --> pdb=" O LEU y 136 " (cutoff:3.500A) Processing sheet with id= >, first strand: chain 'y' and resid 261 through 264 Processing sheet with id= ?, first strand: chain 'y' and resid 273 through 276 Processing sheet with id= @, first strand: chain 'z' and resid 26 through 28 removed outlier: 3.598A pdb=" N THR z 220 " --> pdb=" O ASP z 217 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP z 217 " --> pdb=" O THR z 220 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N GLN z 222 " --> pdb=" O ALA z 215 " (cutoff:3.500A) removed outlier: 5.482A pdb=" N ALA z 215 " --> pdb=" O GLN z 222 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'z' and resid 34 through 43 Processing sheet with id= (, first strand: chain 'z' and resid 169 through 171 removed outlier: 6.788A pdb=" N LEU z 126 " --> pdb=" O TYR z 134 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N LEU z 136 " --> pdb=" O THR z 124 " (cutoff:3.500A) removed outlier: 6.271A pdb=" N THR z 124 " --> pdb=" O LEU z 136 " (cutoff:3.500A) Processing sheet with id= ), first strand: chain 'z' and resid 261 through 264 Processing sheet with id= *, first strand: chain 'z' and resid 273 through 276 3458 hydrogen bonds defined for protein. 9594 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: 44.08 Time building geometry restraints manager: 31.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 34684 1.34 - 1.46: 15576 1.46 - 1.57: 49398 1.57 - 1.69: 0 1.69 - 1.81: 806 Bond restraints: 100464 Sorted by residual: bond pdb=" C1 OCA G 301 " pdb=" C2 OCA G 301 " ideal model delta sigma weight residual 1.539 1.498 0.041 2.00e-02 2.50e+03 4.18e+00 bond pdb=" C1 OCA A 301 " pdb=" C2 OCA A 301 " ideal model delta sigma weight residual 1.539 1.498 0.041 2.00e-02 2.50e+03 4.16e+00 bond pdb=" C1 OCA Z 301 " pdb=" C2 OCA Z 301 " ideal model delta sigma weight residual 1.539 1.498 0.041 2.00e-02 2.50e+03 4.12e+00 bond pdb=" C1 OCA M 301 " pdb=" C2 OCA M 301 " ideal model delta sigma weight residual 1.539 1.498 0.041 2.00e-02 2.50e+03 4.11e+00 bond pdb=" C1 OCA R 301 " pdb=" C2 OCA R 301 " ideal model delta sigma weight residual 1.539 1.498 0.041 2.00e-02 2.50e+03 4.11e+00 ... (remaining 100459 not shown) Histogram of bond angle deviations from ideal: 99.66 - 106.53: 2626 106.53 - 113.40: 56230 113.40 - 120.26: 34056 120.26 - 127.13: 42678 127.13 - 134.00: 702 Bond angle restraints: 136292 Sorted by residual: angle pdb=" C GLY c 111 " pdb=" N ASN c 112 " pdb=" CA ASN c 112 " ideal model delta sigma weight residual 121.54 126.95 -5.41 1.91e+00 2.74e-01 8.03e+00 angle pdb=" C GLY n 111 " pdb=" N ASN n 112 " pdb=" CA ASN n 112 " ideal model delta sigma weight residual 121.54 126.95 -5.41 1.91e+00 2.74e-01 8.02e+00 angle pdb=" C GLY z 111 " pdb=" N ASN z 112 " pdb=" CA ASN z 112 " ideal model delta sigma weight residual 121.54 126.95 -5.41 1.91e+00 2.74e-01 8.02e+00 angle pdb=" C GLY i 111 " pdb=" N ASN i 112 " pdb=" CA ASN i 112 " ideal model delta sigma weight residual 121.54 126.95 -5.41 1.91e+00 2.74e-01 8.01e+00 angle pdb=" C GLY w 111 " pdb=" N ASN w 112 " pdb=" CA ASN w 112 " ideal model delta sigma weight residual 121.54 126.95 -5.41 1.91e+00 2.74e-01 8.01e+00 ... (remaining 136287 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.26: 54651 17.26 - 34.53: 4421 34.53 - 51.79: 1352 51.79 - 69.05: 338 69.05 - 86.32: 78 Dihedral angle restraints: 60840 sinusoidal: 23374 harmonic: 37466 Sorted by residual: dihedral pdb=" CB CYS n 273 " pdb=" SG CYS n 273 " pdb=" SG CYS n 357 " pdb=" CB CYS n 357 " ideal model delta sinusoidal sigma weight residual 93.00 142.48 -49.48 1 1.00e+01 1.00e-02 3.36e+01 dihedral pdb=" CB CYS d 273 " pdb=" SG CYS d 273 " pdb=" SG CYS d 357 " pdb=" CB CYS d 357 " ideal model delta sinusoidal sigma weight residual 93.00 142.47 -49.47 1 1.00e+01 1.00e-02 3.36e+01 dihedral pdb=" CB CYS u 273 " pdb=" SG CYS u 273 " pdb=" SG CYS u 357 " pdb=" CB CYS u 357 " ideal model delta sinusoidal sigma weight residual 93.00 142.46 -49.46 1 1.00e+01 1.00e-02 3.36e+01 ... (remaining 60837 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 9969 0.034 - 0.068: 3834 0.068 - 0.103: 1480 0.103 - 0.137: 758 0.137 - 0.171: 27 Chirality restraints: 16068 Sorted by residual: chirality pdb=" CA ASN o 112 " pdb=" N ASN o 112 " pdb=" C ASN o 112 " pdb=" CB ASN o 112 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.30e-01 chirality pdb=" CA ASN l 112 " pdb=" N ASN l 112 " pdb=" C ASN l 112 " pdb=" CB ASN l 112 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.28e-01 chirality pdb=" CA ASN k 112 " pdb=" N ASN k 112 " pdb=" C ASN k 112 " pdb=" CB ASN k 112 " both_signs ideal model delta sigma weight residual False 2.51 2.34 0.17 2.00e-01 2.50e+01 7.25e-01 ... (remaining 16065 not shown) Planarity restraints: 18200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASN B 172 " -0.005 2.00e-02 2.50e+03 9.85e-03 9.71e-01 pdb=" C ASN B 172 " 0.017 2.00e-02 2.50e+03 pdb=" O ASN B 172 " -0.006 2.00e-02 2.50e+03 pdb=" N GLN B 173 " -0.006 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASN E 185 " -0.016 5.00e-02 4.00e+02 2.45e-02 9.64e-01 pdb=" N PRO E 186 " 0.042 5.00e-02 4.00e+02 pdb=" CA PRO E 186 " -0.013 5.00e-02 4.00e+02 pdb=" CD PRO E 186 " -0.014 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASN Q 172 " 0.005 2.00e-02 2.50e+03 9.82e-03 9.63e-01 pdb=" C ASN Q 172 " -0.017 2.00e-02 2.50e+03 pdb=" O ASN Q 172 " 0.006 2.00e-02 2.50e+03 pdb=" N GLN Q 173 " 0.006 2.00e-02 2.50e+03 ... (remaining 18197 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 4099 2.71 - 3.26: 94781 3.26 - 3.80: 152464 3.80 - 4.35: 200336 4.35 - 4.90: 353084 Nonbonded interactions: 804764 Sorted by model distance: nonbonded pdb=" NH2 ARG T 70 " pdb=" OG1 THR v 72 " model vdw 2.161 2.520 nonbonded pdb=" OE2 GLU T 84 " pdb=" OG SER T 197 " model vdw 2.174 2.440 nonbonded pdb=" OE2 GLU G 84 " pdb=" OG SER G 197 " model vdw 2.174 2.440 nonbonded pdb=" OE2 GLU A 84 " pdb=" OG SER A 197 " model vdw 2.174 2.440 nonbonded pdb=" OE2 GLU L 84 " pdb=" OG SER L 197 " model vdw 2.174 2.440 ... (remaining 804759 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' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' } 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' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.750 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.110 Extract box with map and model: 28.750 Check model and map are aligned: 1.090 Set scattering table: 0.670 Process input model: 207.950 Find NCS groups from input model: 5.980 Set up NCS constraints: 1.770 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:10.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 264.490 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8451 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 : 0.006 0.068 100464 Z= 0.414 Angle : 0.589 7.380 136292 Z= 0.328 Chirality : 0.046 0.171 16068 Planarity : 0.003 0.025 18200 Dihedral : 14.820 86.318 36790 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 5.24 Ramachandran Plot: Outliers : 0.20 % Allowed : 2.98 % Favored : 96.82 % Rotamer: Outliers : 5.25 % Allowed : 11.49 % Favored : 83.25 % 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: -2.55 (0.06), residues: 13156 helix: -0.81 (0.09), residues: 2522 sheet: -1.53 (0.07), residues: 4368 loop : -2.14 (0.07), residues: 6266 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRP W 24 HIS 0.002 0.001 HIS J 162 PHE 0.012 0.001 PHE H 225 TYR 0.012 0.001 TYR P 212 ARG 0.002 0.000 ARG b 224 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2278 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 571 poor density : 1707 time to evaluate : 9.052 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: B 121 ARG cc_start: 0.8066 (ptm160) cc_final: 0.7692 (ptm-80) REVERT: B 127 SER cc_start: 0.9303 (OUTLIER) cc_final: 0.9084 (m) REVERT: C 69 ARG cc_start: 0.8726 (ptt90) cc_final: 0.8409 (ptm-80) REVERT: C 125 GLU cc_start: 0.8140 (tt0) cc_final: 0.7923 (tt0) REVERT: C 215 GLU cc_start: 0.8277 (mt-10) cc_final: 0.8025 (mt-10) REVERT: C 232 MET cc_start: 0.8070 (mtp) cc_final: 0.7779 (mtm) REVERT: D 72 ARG cc_start: 0.8989 (mtt-85) cc_final: 0.8720 (mtt90) REVERT: D 111 ARG cc_start: 0.8001 (ttm170) cc_final: 0.7562 (ttm170) REVERT: E 67 GLU cc_start: 0.8370 (mt-10) cc_final: 0.8127 (mt-10) REVERT: E 111 ARG cc_start: 0.8060 (ttm170) cc_final: 0.7788 (ttm170) REVERT: E 215 GLU cc_start: 0.8471 (mt-10) cc_final: 0.8199 (mt-10) REVERT: F 111 ARG cc_start: 0.8220 (ttm170) cc_final: 0.7947 (tpp80) REVERT: F 125 GLU cc_start: 0.8006 (tt0) cc_final: 0.7787 (tt0) REVERT: F 127 SER cc_start: 0.8819 (OUTLIER) cc_final: 0.8607 (m) REVERT: F 202 ASP cc_start: 0.7781 (m-30) cc_final: 0.7565 (m-30) REVERT: F 215 GLU cc_start: 0.8406 (mt-10) cc_final: 0.7992 (mt-10) REVERT: G 67 GLU cc_start: 0.8429 (mt-10) cc_final: 0.7966 (mt-10) REVERT: G 111 ARG cc_start: 0.8121 (ttm170) cc_final: 0.7919 (mmm-85) REVERT: H 111 ARG cc_start: 0.8196 (ttm170) cc_final: 0.7985 (mmm-85) REVERT: I 111 ARG cc_start: 0.7844 (ttm170) cc_final: 0.7551 (tpp80) REVERT: I 127 SER cc_start: 0.8417 (OUTLIER) cc_final: 0.8216 (m) REVERT: J 111 ARG cc_start: 0.8250 (ttm170) cc_final: 0.8047 (tpp80) REVERT: J 121 ARG cc_start: 0.8181 (ptm160) cc_final: 0.7783 (ptm-80) REVERT: J 123 ASP cc_start: 0.8559 (m-30) cc_final: 0.8342 (m-30) REVERT: K 142 ASN cc_start: 0.8794 (p0) cc_final: 0.8521 (p0) REVERT: K 215 GLU cc_start: 0.8173 (mt-10) cc_final: 0.7958 (mt-10) REVERT: L 112 TYR cc_start: 0.9140 (p90) cc_final: 0.8874 (p90) REVERT: M 111 ARG cc_start: 0.8169 (ttm170) cc_final: 0.7883 (mmm-85) REVERT: M 166 GLU cc_start: 0.7663 (tt0) cc_final: 0.7415 (tt0) REVERT: N 121 ARG cc_start: 0.8097 (ptm160) cc_final: 0.7729 (ptm-80) REVERT: O 67 GLU cc_start: 0.8028 (mt-10) cc_final: 0.7752 (mt-10) REVERT: O 121 ARG cc_start: 0.8179 (ptm160) cc_final: 0.7889 (ptm-80) REVERT: O 145 SER cc_start: 0.8752 (OUTLIER) cc_final: 0.8491 (p) REVERT: P 72 ARG cc_start: 0.8939 (mtt-85) cc_final: 0.8692 (mtm180) REVERT: P 111 ARG cc_start: 0.8047 (ttm170) cc_final: 0.7779 (mmm-85) REVERT: R 154 GLN cc_start: 0.8430 (tt0) cc_final: 0.8209 (tt0) REVERT: R 172 ASN cc_start: 0.8091 (t0) cc_final: 0.7700 (t0) REVERT: R 215 GLU cc_start: 0.8360 (mt-10) cc_final: 0.8095 (mt-10) REVERT: S 67 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7887 (mt-10) REVERT: S 76 ASP cc_start: 0.7926 (m-30) cc_final: 0.7530 (m-30) REVERT: S 121 ARG cc_start: 0.8012 (ptm160) cc_final: 0.7664 (ptm-80) REVERT: S 176 GLU cc_start: 0.7563 (mt-10) cc_final: 0.7349 (mt-10) REVERT: T 24 TRP cc_start: 0.8069 (m-10) cc_final: 0.7776 (m-10) REVERT: T 179 ARG cc_start: 0.8399 (mtt90) cc_final: 0.8109 (mtt90) REVERT: U 111 ARG cc_start: 0.8074 (ttm170) cc_final: 0.7808 (mmm-85) REVERT: U 215 GLU cc_start: 0.7953 (mt-10) cc_final: 0.7707 (mt-10) REVERT: V 111 ARG cc_start: 0.7863 (ttm170) cc_final: 0.7651 (mmm-85) REVERT: V 127 SER cc_start: 0.8659 (OUTLIER) cc_final: 0.8424 (m) REVERT: V 215 GLU cc_start: 0.8040 (mt-10) cc_final: 0.7831 (mt-10) REVERT: W 69 ARG cc_start: 0.8461 (ptt90) cc_final: 0.8185 (ptp90) REVERT: W 127 SER cc_start: 0.8750 (OUTLIER) cc_final: 0.8510 (m) REVERT: X 153 ASP cc_start: 0.8059 (p0) cc_final: 0.7657 (p0) REVERT: X 215 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7766 (mt-10) REVERT: Z 143 THR cc_start: 0.8947 (OUTLIER) cc_final: 0.8495 (t) REVERT: Z 215 GLU cc_start: 0.8312 (mt-10) cc_final: 0.8084 (mt-10) REVERT: a 53 THR cc_start: 0.9449 (OUTLIER) cc_final: 0.9206 (p) REVERT: a 79 MET cc_start: 0.8325 (ttm) cc_final: 0.8035 (ttm) REVERT: a 82 LYS cc_start: 0.8873 (mttt) cc_final: 0.8605 (mttm) REVERT: a 123 MET cc_start: 0.8177 (tpp) cc_final: 0.7973 (mmt) REVERT: a 184 THR cc_start: 0.9193 (OUTLIER) cc_final: 0.8991 (t) REVERT: b 54 GLN cc_start: 0.8444 (mt0) cc_final: 0.8233 (mt0) REVERT: b 185 ILE cc_start: 0.8543 (OUTLIER) cc_final: 0.8248 (tp) REVERT: b 343 MET cc_start: 0.7581 (mmm) cc_final: 0.7192 (mmp) REVERT: c 21 ARG cc_start: 0.8301 (OUTLIER) cc_final: 0.7662 (mtp85) REVERT: c 65 MET cc_start: 0.8713 (ttp) cc_final: 0.8485 (tmm) REVERT: c 192 GLU cc_start: 0.7863 (pm20) cc_final: 0.7602 (pm20) REVERT: c 264 MET cc_start: 0.8730 (mtt) cc_final: 0.8502 (mtm) REVERT: c 281 SER cc_start: 0.9004 (OUTLIER) cc_final: 0.8731 (m) REVERT: c 352 MET cc_start: 0.8649 (mtp) cc_final: 0.8333 (mtm) REVERT: d 231 SER cc_start: 0.8334 (OUTLIER) cc_final: 0.8105 (p) REVERT: d 252 LYS cc_start: 0.8725 (ptpt) cc_final: 0.8300 (ptpt) REVERT: d 281 SER cc_start: 0.8788 (OUTLIER) cc_final: 0.8479 (m) REVERT: d 321 SER cc_start: 0.9104 (OUTLIER) cc_final: 0.8837 (m) REVERT: d 352 MET cc_start: 0.9047 (mtp) cc_final: 0.8735 (mtm) REVERT: e 21 ARG cc_start: 0.8183 (OUTLIER) cc_final: 0.7038 (mmp80) REVERT: e 114 LYS cc_start: 0.8647 (mmtm) cc_final: 0.8409 (mptp) REVERT: e 184 THR cc_start: 0.9359 (OUTLIER) cc_final: 0.9136 (t) REVERT: e 252 LYS cc_start: 0.8777 (ptpt) cc_final: 0.8336 (ptpt) REVERT: e 264 MET cc_start: 0.8718 (mtt) cc_final: 0.8460 (mtm) REVERT: e 352 MET cc_start: 0.8904 (mtp) cc_final: 0.8680 (mtm) REVERT: f 21 ARG cc_start: 0.8171 (OUTLIER) cc_final: 0.7789 (mmt180) REVERT: g 65 MET cc_start: 0.8874 (ttp) cc_final: 0.8645 (ttp) REVERT: g 231 SER cc_start: 0.8280 (OUTLIER) cc_final: 0.8076 (p) REVERT: g 242 MET cc_start: 0.8131 (mtp) cc_final: 0.7882 (mtt) REVERT: g 252 LYS cc_start: 0.8907 (ptpt) cc_final: 0.8684 (ptpt) REVERT: g 264 MET cc_start: 0.8843 (mtt) cc_final: 0.8641 (mtm) REVERT: h 65 MET cc_start: 0.8711 (ttp) cc_final: 0.8484 (ttp) REVERT: h 220 THR cc_start: 0.9008 (OUTLIER) cc_final: 0.8771 (p) REVERT: h 264 MET cc_start: 0.8595 (mtt) cc_final: 0.8253 (mtp) REVERT: i 21 ARG cc_start: 0.8200 (OUTLIER) cc_final: 0.7971 (mtp85) REVERT: i 88 MET cc_start: 0.8366 (mmt) cc_final: 0.8130 (tpp) REVERT: i 241 ASN cc_start: 0.8708 (m-40) cc_final: 0.8483 (m-40) REVERT: i 264 MET cc_start: 0.8638 (mtt) cc_final: 0.8410 (mtt) REVERT: i 343 MET cc_start: 0.7463 (mmm) cc_final: 0.7156 (mmp) REVERT: j 21 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7930 (mtp85) REVERT: j 231 SER cc_start: 0.8105 (OUTLIER) cc_final: 0.7847 (p) REVERT: j 343 MET cc_start: 0.7460 (mmm) cc_final: 0.7208 (mpp) REVERT: k 352 MET cc_start: 0.8972 (mtp) cc_final: 0.8739 (mtp) REVERT: l 21 ARG cc_start: 0.8410 (OUTLIER) cc_final: 0.7967 (mmt180) REVERT: l 33 GLU cc_start: 0.7143 (mt-10) cc_final: 0.6922 (mm-30) REVERT: l 252 LYS cc_start: 0.8838 (ptpt) cc_final: 0.8637 (ptpt) REVERT: m 79 MET cc_start: 0.8408 (ttm) cc_final: 0.7949 (ttp) REVERT: n 24 ASP cc_start: 0.8215 (m-30) cc_final: 0.8002 (m-30) REVERT: n 33 GLU cc_start: 0.7518 (mt-10) cc_final: 0.7251 (mt-10) REVERT: n 243 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7628 (tp30) REVERT: o 33 GLU cc_start: 0.7399 (mt-10) cc_final: 0.7123 (mt-10) REVERT: o 243 GLU cc_start: 0.7916 (mm-30) cc_final: 0.7702 (tp30) REVERT: o 252 LYS cc_start: 0.8747 (ptpt) cc_final: 0.8469 (ptpp) REVERT: o 267 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7719 (mp0) REVERT: o 346 MET cc_start: 0.9076 (mtt) cc_final: 0.8874 (mtt) REVERT: p 267 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7973 (mm-30) REVERT: p 352 MET cc_start: 0.8862 (mtp) cc_final: 0.8499 (mtp) REVERT: q 110 MET cc_start: 0.8493 (ptm) cc_final: 0.8194 (ptm) REVERT: q 174 GLU cc_start: 0.8365 (mt-10) cc_final: 0.8031 (mt-10) REVERT: q 192 GLU cc_start: 0.7861 (pm20) cc_final: 0.7403 (pm20) REVERT: q 352 MET cc_start: 0.8610 (mtp) cc_final: 0.8273 (mtp) REVERT: r 252 LYS cc_start: 0.8501 (ptpt) cc_final: 0.8172 (ptmm) REVERT: r 267 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7811 (mm-30) REVERT: s 267 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7956 (mp0) REVERT: s 271 ASP cc_start: 0.7875 (m-30) cc_final: 0.7549 (m-30) REVERT: t 267 GLU cc_start: 0.8335 (mm-30) cc_final: 0.7863 (mp0) REVERT: t 346 MET cc_start: 0.8723 (mtt) cc_final: 0.8480 (mtt) REVERT: u 88 MET cc_start: 0.8583 (mmt) cc_final: 0.8362 (mmm) REVERT: u 346 MET cc_start: 0.8701 (mtt) cc_final: 0.8479 (mtm) REVERT: v 267 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7791 (mm-30) REVERT: v 357 CYS cc_start: 0.6239 (m) cc_final: 0.5879 (m) REVERT: w 202 ASP cc_start: 0.8140 (m-30) cc_final: 0.7902 (m-30) REVERT: w 250 ASP cc_start: 0.8082 (m-30) cc_final: 0.7874 (m-30) REVERT: w 362 LEU cc_start: 0.9269 (tp) cc_final: 0.9003 (tp) REVERT: x 21 ARG cc_start: 0.8157 (OUTLIER) cc_final: 0.7709 (mmt180) REVERT: x 33 GLU cc_start: 0.7238 (mt-10) cc_final: 0.6917 (mt-10) REVERT: x 65 MET cc_start: 0.8343 (ttp) cc_final: 0.8137 (ttp) REVERT: x 79 MET cc_start: 0.8319 (ttm) cc_final: 0.7784 (ttm) REVERT: x 235 PHE cc_start: 0.8398 (t80) cc_final: 0.8042 (t80) REVERT: x 346 MET cc_start: 0.9058 (mtt) cc_final: 0.8645 (mtm) REVERT: y 21 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7821 (mtp85) REVERT: y 79 MET cc_start: 0.8420 (ttm) cc_final: 0.8081 (ttp) REVERT: y 127 LYS cc_start: 0.8995 (mmtp) cc_final: 0.8783 (mttt) REVERT: z 21 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.7786 (tpt170) REVERT: z 264 MET cc_start: 0.8568 (mtt) cc_final: 0.8278 (mtt) REVERT: z 321 SER cc_start: 0.9081 (OUTLIER) cc_final: 0.8862 (m) REVERT: z 346 MET cc_start: 0.9281 (mtt) cc_final: 0.9060 (mtt) outliers start: 571 outliers final: 265 residues processed: 2211 average time/residue: 1.7638 time to fit residues: 5297.2325 Evaluate side-chains 1697 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 1404 time to evaluate : 8.676 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 89 SER Chi-restraints excluded: chain A residue 103 SER Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain A residue 145 SER Chi-restraints excluded: chain A residue 194 SER Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 89 SER Chi-restraints excluded: chain B residue 103 SER Chi-restraints excluded: chain B residue 127 SER Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 145 SER Chi-restraints excluded: chain C residue 89 SER Chi-restraints excluded: chain C residue 103 SER Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 89 SER Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 143 THR Chi-restraints excluded: chain D residue 145 SER Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 143 THR Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain F residue 44 VAL Chi-restraints excluded: chain F residue 89 SER Chi-restraints excluded: chain F residue 103 SER Chi-restraints excluded: chain F residue 127 SER Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 143 THR Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain F residue 194 SER Chi-restraints excluded: chain G residue 89 SER Chi-restraints excluded: chain G residue 103 SER Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 145 SER Chi-restraints excluded: chain G residue 194 SER Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain H residue 194 SER Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 127 SER Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain I residue 143 THR Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain I residue 194 SER Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain K residue 89 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 194 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 103 SER Chi-restraints excluded: chain L residue 143 THR Chi-restraints excluded: chain L residue 145 SER Chi-restraints excluded: chain L residue 194 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 194 SER Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 145 SER Chi-restraints excluded: chain N residue 194 SER Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 194 SER Chi-restraints excluded: chain P residue 89 SER Chi-restraints excluded: chain P residue 103 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 103 SER Chi-restraints excluded: chain Q residue 194 SER Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 194 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 103 SER Chi-restraints excluded: chain S residue 194 SER Chi-restraints excluded: chain T residue 44 VAL Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 194 SER Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 103 SER Chi-restraints excluded: chain U residue 194 SER Chi-restraints excluded: chain V residue 44 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 127 SER Chi-restraints excluded: chain V residue 141 SER Chi-restraints excluded: chain V residue 145 SER Chi-restraints excluded: chain V residue 194 SER Chi-restraints excluded: chain W residue 44 VAL Chi-restraints excluded: chain W residue 89 SER Chi-restraints excluded: chain W residue 103 SER Chi-restraints excluded: chain W residue 127 SER Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain W residue 143 THR Chi-restraints excluded: chain W residue 145 SER Chi-restraints excluded: chain W residue 194 SER Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain X residue 145 SER Chi-restraints excluded: chain X residue 194 SER Chi-restraints excluded: chain Y residue 44 VAL Chi-restraints excluded: chain Y residue 89 SER Chi-restraints excluded: chain Y residue 103 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 145 SER Chi-restraints excluded: chain Y residue 194 SER Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 103 SER Chi-restraints excluded: chain Z residue 141 SER Chi-restraints excluded: chain Z residue 143 THR Chi-restraints excluded: chain Z residue 145 SER Chi-restraints excluded: chain Z residue 194 SER Chi-restraints excluded: chain a residue 27 SER Chi-restraints excluded: chain a residue 53 THR Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 184 THR Chi-restraints excluded: chain a residue 281 SER Chi-restraints excluded: chain a residue 321 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 231 SER Chi-restraints excluded: chain c residue 21 ARG Chi-restraints excluded: chain c residue 27 SER Chi-restraints excluded: chain c residue 53 THR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 220 THR Chi-restraints excluded: chain c residue 231 SER Chi-restraints excluded: chain c residue 281 SER Chi-restraints excluded: chain d residue 75 THR Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain d residue 281 SER Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain e residue 21 ARG Chi-restraints excluded: chain e residue 27 SER Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 184 THR Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 27 SER Chi-restraints excluded: chain f residue 53 THR Chi-restraints excluded: chain f residue 75 THR Chi-restraints excluded: chain f residue 220 THR Chi-restraints excluded: chain f residue 231 SER Chi-restraints excluded: chain f residue 281 SER Chi-restraints excluded: chain f residue 321 SER Chi-restraints excluded: chain g residue 27 SER Chi-restraints excluded: chain g residue 53 THR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 184 THR Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain g residue 281 SER Chi-restraints excluded: chain g residue 321 SER Chi-restraints excluded: chain h residue 75 THR Chi-restraints excluded: chain h residue 220 THR Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 281 SER Chi-restraints excluded: chain h residue 321 SER Chi-restraints excluded: chain i residue 21 ARG Chi-restraints excluded: chain i residue 53 THR Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 220 THR Chi-restraints excluded: chain i residue 231 SER Chi-restraints excluded: chain i residue 281 SER Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 21 ARG Chi-restraints excluded: chain j residue 75 THR Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 231 SER Chi-restraints excluded: chain j residue 281 SER Chi-restraints excluded: chain j residue 321 SER Chi-restraints excluded: chain k residue 75 THR Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 231 SER Chi-restraints excluded: chain k residue 281 SER Chi-restraints excluded: chain k residue 321 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 53 THR Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 184 THR Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 220 THR Chi-restraints excluded: chain l residue 231 SER Chi-restraints excluded: chain l residue 245 ASN Chi-restraints excluded: chain l residue 281 SER Chi-restraints excluded: chain l residue 321 SER Chi-restraints excluded: chain m residue 27 SER Chi-restraints excluded: chain m residue 53 THR Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 184 THR Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 231 SER Chi-restraints excluded: chain m residue 281 SER Chi-restraints excluded: chain m residue 321 SER Chi-restraints excluded: chain n residue 27 SER Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 231 SER Chi-restraints excluded: chain n residue 281 SER Chi-restraints excluded: chain n residue 321 SER Chi-restraints excluded: chain o residue 27 SER Chi-restraints excluded: chain o residue 53 THR Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 184 THR Chi-restraints excluded: chain o residue 321 SER Chi-restraints excluded: chain p residue 27 SER Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 231 SER Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain p residue 321 SER Chi-restraints excluded: chain p residue 344 ASP Chi-restraints excluded: chain q residue 27 SER Chi-restraints excluded: chain q residue 53 THR Chi-restraints excluded: chain q residue 184 THR Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain r residue 27 SER Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 75 THR Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain r residue 321 SER Chi-restraints excluded: chain s residue 27 SER Chi-restraints excluded: chain s residue 53 THR Chi-restraints excluded: chain s residue 75 THR Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain s residue 321 SER Chi-restraints excluded: chain t residue 27 SER Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 75 THR Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain t residue 321 SER Chi-restraints excluded: chain u residue 27 SER Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 75 THR Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 321 SER Chi-restraints excluded: chain v residue 27 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 321 SER Chi-restraints excluded: chain w residue 53 THR Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain x residue 21 ARG Chi-restraints excluded: chain x residue 27 SER Chi-restraints excluded: chain x residue 53 THR Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 231 SER Chi-restraints excluded: chain x residue 281 SER Chi-restraints excluded: chain y residue 21 ARG Chi-restraints excluded: chain y residue 27 SER Chi-restraints excluded: chain y residue 53 THR Chi-restraints excluded: chain y residue 75 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 231 SER Chi-restraints excluded: chain y residue 321 SER Chi-restraints excluded: chain z residue 21 ARG Chi-restraints excluded: chain z residue 27 SER Chi-restraints excluded: chain z residue 75 THR Chi-restraints excluded: chain z residue 220 THR Chi-restraints excluded: chain z residue 231 SER Chi-restraints excluded: chain z residue 321 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1119 optimal weight: 0.8980 chunk 1005 optimal weight: 3.9990 chunk 557 optimal weight: 1.9990 chunk 343 optimal weight: 2.9990 chunk 677 optimal weight: 1.9990 chunk 536 optimal weight: 3.9990 chunk 1039 optimal weight: 1.9990 chunk 402 optimal weight: 0.7980 chunk 631 optimal weight: 5.9990 chunk 773 optimal weight: 0.9980 chunk 1204 optimal weight: 2.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 63 GLN A 114 GLN A 133 ASN A 172 ASN A 217 GLN B 83 GLN B 114 GLN B 119 ASN B 172 ASN B 217 GLN B 218 ASN C 83 GLN C 114 GLN C 119 ASN C 172 ASN C 217 GLN D 114 GLN D 119 ASN D 172 ASN D 217 GLN D 218 ASN E 83 GLN E 114 GLN E 119 ASN E 172 ASN E 217 GLN F 32 GLN F 114 GLN F 172 ASN F 217 GLN G 83 GLN G 114 GLN G 119 ASN G 172 ASN G 217 GLN H 114 GLN H 119 ASN H 133 ASN H 172 ASN H 217 GLN I 114 GLN I 119 ASN I 172 ASN I 217 GLN J 114 GLN J 119 ASN J 172 ASN J 217 GLN K 114 GLN K 119 ASN K 133 ASN K 172 ASN K 217 GLN L 83 GLN L 114 GLN L 119 ASN L 133 ASN L 172 ASN L 217 GLN M 114 GLN M 119 ASN M 133 ASN M 160 ASN M 172 ASN M 217 GLN N 114 GLN N 119 ASN N 172 ASN N 217 GLN N 218 ASN O 83 GLN O 114 GLN O 119 ASN O 172 ASN O 217 GLN P 114 GLN P 119 ASN P 172 ASN P 217 GLN Q 83 GLN Q 114 GLN Q 119 ASN Q 133 ASN Q 172 ASN Q 217 GLN R 114 GLN R 119 ASN R 172 ASN R 217 GLN S 114 GLN S 119 ASN S 133 ASN S 172 ASN S 217 GLN T 83 GLN T 114 GLN T 119 ASN T 172 ASN T 217 GLN U 114 GLN U 119 ASN U 172 ASN U 217 GLN V 83 GLN V 114 GLN V 119 ASN V 172 ASN V 217 GLN W 83 GLN W 114 GLN W 119 ASN W 172 ASN W 217 GLN X 114 GLN X 119 ASN X 172 ASN X 217 GLN Y 114 GLN Y 119 ASN Y 133 ASN Y 172 ASN Y 217 GLN Z 83 GLN Z 85 ASN Z 114 GLN Z 119 ASN Z 133 ASN Z 172 ASN Z 217 GLN a 159 GLN a 161 ASN a 188 GLN a 198 GLN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 54 GLN b 80 GLN b 159 GLN b 161 ASN b 188 GLN b 198 GLN ** b 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 159 GLN c 161 ASN c 188 GLN ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 68 GLN d 159 GLN d 161 ASN d 188 GLN d 198 GLN ** d 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 68 GLN e 159 GLN e 161 ASN e 188 GLN e 198 GLN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 68 GLN f 80 GLN f 159 GLN f 161 ASN f 188 GLN f 198 GLN ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 68 GLN g 80 GLN g 159 GLN g 161 ASN g 188 GLN g 198 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 80 GLN h 159 GLN h 161 ASN h 188 GLN h 198 GLN ** h 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 68 GLN i 159 GLN i 161 ASN i 188 GLN i 198 GLN ** i 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 80 GLN j 159 GLN j 161 ASN j 188 GLN j 198 GLN ** j 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 68 GLN k 80 GLN k 159 GLN k 161 ASN k 188 GLN k 198 GLN l 159 GLN l 161 ASN l 188 GLN l 198 GLN l 241 ASN m 68 GLN m 80 GLN m 159 GLN m 161 ASN m 188 GLN m 198 GLN m 241 ASN ** m 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 159 GLN n 161 ASN n 188 GLN n 198 GLN n 241 ASN ** n 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 68 GLN o 159 GLN o 161 ASN o 188 GLN o 198 GLN o 241 ASN ** o 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 159 GLN p 161 ASN p 188 GLN p 198 GLN q 68 GLN q 159 GLN q 161 ASN q 188 GLN q 241 ASN q 245 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 54 GLN r 68 GLN r 159 GLN r 161 ASN r 188 GLN r 198 GLN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 159 GLN s 161 ASN s 188 GLN s 198 GLN s 249 GLN ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 159 GLN t 161 ASN t 183 ASN t 188 GLN t 198 GLN u 68 GLN u 80 GLN u 159 GLN u 161 ASN u 188 GLN u 198 GLN ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 68 GLN v 80 GLN v 159 GLN v 161 ASN v 188 GLN v 198 GLN ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 68 GLN w 159 GLN w 161 ASN w 188 GLN w 198 GLN x 68 GLN x 159 GLN x 161 ASN x 167 ASN x 188 GLN x 198 GLN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 54 GLN y 68 GLN y 159 GLN y 161 ASN y 188 GLN y 198 GLN y 249 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** z 68 GLN z 80 GLN z 159 GLN z 161 ASN z 188 GLN z 198 GLN z 249 GLN Total number of N/Q/H flips: 271 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8466 moved from start: 0.1629 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 100464 Z= 0.293 Angle : 0.525 8.105 136292 Z= 0.271 Chirality : 0.046 0.177 16068 Planarity : 0.003 0.030 18200 Dihedral : 7.454 59.832 14684 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 5.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 3.63 % Allowed : 16.37 % Favored : 80.01 % 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: -1.75 (0.07), residues: 13156 helix: 0.06 (0.10), residues: 2548 sheet: -1.26 (0.07), residues: 4290 loop : -1.53 (0.07), residues: 6318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP Q 221 HIS 0.004 0.001 HIS N 162 PHE 0.014 0.001 PHE I 225 TYR 0.014 0.001 TYR P 212 ARG 0.008 0.000 ARG p 224 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1915 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 1521 time to evaluate : 8.843 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: B 116 LEU cc_start: 0.8982 (mp) cc_final: 0.8768 (mm) REVERT: B 121 ARG cc_start: 0.8003 (ptm160) cc_final: 0.7732 (ptm-80) REVERT: C 69 ARG cc_start: 0.8671 (ptt90) cc_final: 0.8284 (ptm-80) REVERT: C 121 ARG cc_start: 0.8139 (OUTLIER) cc_final: 0.7563 (ptp90) REVERT: C 215 GLU cc_start: 0.8306 (mt-10) cc_final: 0.8097 (mt-10) REVERT: C 232 MET cc_start: 0.8017 (mtp) cc_final: 0.7711 (mtm) REVERT: D 72 ARG cc_start: 0.9018 (mtt-85) cc_final: 0.8651 (mtt90) REVERT: D 135 LYS cc_start: 0.8559 (pttp) cc_final: 0.8353 (ptmm) REVERT: E 67 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8079 (mt-10) REVERT: E 145 SER cc_start: 0.8972 (t) cc_final: 0.8749 (p) REVERT: E 215 GLU cc_start: 0.8503 (mt-10) cc_final: 0.8242 (mt-10) REVERT: F 121 ARG cc_start: 0.8074 (ptp90) cc_final: 0.7860 (ptp90) REVERT: F 202 ASP cc_start: 0.7627 (m-30) cc_final: 0.7389 (m-30) REVERT: F 215 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8074 (mt-10) REVERT: G 67 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7953 (mt-10) REVERT: G 69 ARG cc_start: 0.8783 (OUTLIER) cc_final: 0.8478 (ptm-80) REVERT: H 111 ARG cc_start: 0.8184 (ttm170) cc_final: 0.7935 (mmm-85) REVERT: I 111 ARG cc_start: 0.7910 (ttm170) cc_final: 0.7691 (tpp80) REVERT: J 121 ARG cc_start: 0.8132 (ptm160) cc_final: 0.7735 (ptm-80) REVERT: K 142 ASN cc_start: 0.8595 (p0) cc_final: 0.8287 (p0) REVERT: L 111 ARG cc_start: 0.8260 (tpp80) cc_final: 0.7955 (tpp80) REVERT: L 179 ARG cc_start: 0.8318 (mtt90) cc_final: 0.7881 (mtt180) REVERT: M 111 ARG cc_start: 0.8166 (ttm170) cc_final: 0.7877 (mmm-85) REVERT: M 121 ARG cc_start: 0.8152 (ptp-110) cc_final: 0.7929 (ptp-110) REVERT: M 166 GLU cc_start: 0.7656 (tt0) cc_final: 0.7411 (tt0) REVERT: N 111 ARG cc_start: 0.8181 (mmm-85) cc_final: 0.7971 (mmm-85) REVERT: N 121 ARG cc_start: 0.8089 (ptm160) cc_final: 0.7565 (ptm-80) REVERT: N 179 ARG cc_start: 0.7959 (mtt90) cc_final: 0.7464 (mtt180) REVERT: O 63 GLN cc_start: 0.8543 (OUTLIER) cc_final: 0.8008 (mt0) REVERT: O 121 ARG cc_start: 0.8131 (ptm160) cc_final: 0.7869 (ptm-80) REVERT: Q 111 ARG cc_start: 0.7778 (ttm170) cc_final: 0.7568 (ttm170) REVERT: R 215 GLU cc_start: 0.8359 (mt-10) cc_final: 0.8096 (mt-10) REVERT: S 67 GLU cc_start: 0.8292 (mt-10) cc_final: 0.7982 (mt-10) REVERT: T 179 ARG cc_start: 0.8288 (mtt90) cc_final: 0.8016 (mtt90) REVERT: U 111 ARG cc_start: 0.8059 (ttm170) cc_final: 0.7774 (mmm-85) REVERT: U 121 ARG cc_start: 0.7969 (ptp-110) cc_final: 0.7733 (ptp-110) REVERT: U 142 ASN cc_start: 0.8526 (p0) cc_final: 0.8265 (p0) REVERT: U 215 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7716 (mt-10) REVERT: V 111 ARG cc_start: 0.7927 (ttm170) cc_final: 0.7550 (mtm-85) REVERT: V 215 GLU cc_start: 0.8097 (mt-10) cc_final: 0.7861 (mt-10) REVERT: W 69 ARG cc_start: 0.8525 (ptt90) cc_final: 0.8219 (ptp90) REVERT: W 127 SER cc_start: 0.8935 (OUTLIER) cc_final: 0.8628 (m) REVERT: X 153 ASP cc_start: 0.8052 (p0) cc_final: 0.7706 (p0) REVERT: X 215 GLU cc_start: 0.8012 (mt-10) cc_final: 0.7726 (mt-10) REVERT: Z 143 THR cc_start: 0.8892 (p) cc_final: 0.8624 (t) REVERT: Z 215 GLU cc_start: 0.8277 (mt-10) cc_final: 0.8039 (mt-10) REVERT: a 79 MET cc_start: 0.8238 (ttm) cc_final: 0.8031 (ttm) REVERT: a 82 LYS cc_start: 0.8823 (mttt) cc_final: 0.8587 (mttm) REVERT: b 54 GLN cc_start: 0.8415 (mt0) cc_final: 0.8164 (mt0) REVERT: b 185 ILE cc_start: 0.8559 (OUTLIER) cc_final: 0.8284 (tp) REVERT: c 65 MET cc_start: 0.8764 (ttp) cc_final: 0.8465 (tmm) REVERT: c 80 GLN cc_start: 0.8750 (mt0) cc_final: 0.8519 (mt0) REVERT: c 192 GLU cc_start: 0.7831 (pm20) cc_final: 0.7629 (pm20) REVERT: c 352 MET cc_start: 0.8582 (mtp) cc_final: 0.8198 (mtm) REVERT: d 123 MET cc_start: 0.8218 (tpp) cc_final: 0.7919 (mmt) REVERT: d 231 SER cc_start: 0.8342 (OUTLIER) cc_final: 0.8028 (p) REVERT: d 343 MET cc_start: 0.7921 (mmm) cc_final: 0.7520 (mmt) REVERT: d 352 MET cc_start: 0.8994 (mtp) cc_final: 0.8628 (mtm) REVERT: e 54 GLN cc_start: 0.7985 (mt0) cc_final: 0.7683 (mt0) REVERT: e 123 MET cc_start: 0.8180 (tpp) cc_final: 0.7868 (mmt) REVERT: e 252 LYS cc_start: 0.8769 (ptpt) cc_final: 0.8317 (ptpt) REVERT: e 264 MET cc_start: 0.8735 (mtt) cc_final: 0.8517 (mtm) REVERT: f 320 GLN cc_start: 0.9210 (OUTLIER) cc_final: 0.8878 (mt0) REVERT: f 343 MET cc_start: 0.7642 (mmm) cc_final: 0.7425 (mmp) REVERT: h 264 MET cc_start: 0.8546 (mtt) cc_final: 0.8329 (mtp) REVERT: i 54 GLN cc_start: 0.8656 (OUTLIER) cc_final: 0.8160 (mt0) REVERT: i 81 LEU cc_start: 0.9133 (OUTLIER) cc_final: 0.8717 (mt) REVERT: i 241 ASN cc_start: 0.8793 (m-40) cc_final: 0.8525 (m-40) REVERT: i 250 ASP cc_start: 0.7882 (OUTLIER) cc_final: 0.7647 (m-30) REVERT: i 343 MET cc_start: 0.7608 (mmm) cc_final: 0.7385 (mpp) REVERT: j 224 ARG cc_start: 0.6909 (mtm110) cc_final: 0.6634 (ttp-170) REVERT: j 231 SER cc_start: 0.8149 (OUTLIER) cc_final: 0.7824 (p) REVERT: l 21 ARG cc_start: 0.8321 (OUTLIER) cc_final: 0.7783 (mmp-170) REVERT: l 33 GLU cc_start: 0.6780 (mt-10) cc_final: 0.6553 (mm-30) REVERT: l 191 ASP cc_start: 0.8106 (m-30) cc_final: 0.7876 (m-30) REVERT: m 252 LYS cc_start: 0.8400 (ptpt) cc_final: 0.8178 (ptpt) REVERT: n 24 ASP cc_start: 0.8193 (m-30) cc_final: 0.7962 (m-30) REVERT: n 361 LYS cc_start: 0.8225 (tttp) cc_final: 0.7997 (tttp) REVERT: o 33 GLU cc_start: 0.7279 (mt-10) cc_final: 0.7039 (mt-10) REVERT: o 88 MET cc_start: 0.8346 (mmm) cc_final: 0.8009 (mmm) REVERT: o 267 GLU cc_start: 0.8212 (mm-30) cc_final: 0.7831 (mp0) REVERT: p 21 ARG cc_start: 0.8343 (OUTLIER) cc_final: 0.8092 (mmp80) REVERT: p 267 GLU cc_start: 0.8239 (mm-30) cc_final: 0.8029 (mm-30) REVERT: q 54 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8419 (mt0) REVERT: q 344 ASP cc_start: 0.7837 (OUTLIER) cc_final: 0.7446 (m-30) REVERT: r 267 GLU cc_start: 0.8009 (mm-30) cc_final: 0.7641 (mm-30) REVERT: t 51 GLN cc_start: 0.7945 (OUTLIER) cc_final: 0.7622 (mt0) REVERT: t 54 GLN cc_start: 0.8570 (OUTLIER) cc_final: 0.7912 (mt0) REVERT: t 267 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7957 (mp0) REVERT: t 346 MET cc_start: 0.8995 (mtt) cc_final: 0.8709 (mtt) REVERT: u 65 MET cc_start: 0.8826 (ttp) cc_final: 0.8551 (ttm) REVERT: u 88 MET cc_start: 0.8518 (mmt) cc_final: 0.8309 (mmm) REVERT: u 127 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8951 (mmtp) REVERT: u 191 ASP cc_start: 0.8324 (OUTLIER) cc_final: 0.8077 (m-30) REVERT: u 346 MET cc_start: 0.8835 (mtt) cc_final: 0.8620 (mtm) REVERT: v 51 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7557 (mt0) REVERT: v 53 THR cc_start: 0.9319 (OUTLIER) cc_final: 0.9116 (m) REVERT: v 79 MET cc_start: 0.8070 (ttp) cc_final: 0.7813 (ttp) REVERT: v 235 PHE cc_start: 0.8752 (t80) cc_final: 0.8378 (t80) REVERT: v 267 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7650 (mm-30) REVERT: v 346 MET cc_start: 0.8954 (mtt) cc_final: 0.8704 (mtm) REVERT: w 267 GLU cc_start: 0.8360 (mm-30) cc_final: 0.8062 (mm-30) REVERT: w 361 LYS cc_start: 0.8213 (tptp) cc_final: 0.7911 (tttm) REVERT: x 21 ARG cc_start: 0.8238 (OUTLIER) cc_final: 0.7666 (mmt180) REVERT: x 250 ASP cc_start: 0.8265 (OUTLIER) cc_final: 0.7972 (m-30) REVERT: x 346 MET cc_start: 0.9075 (mtt) cc_final: 0.8741 (mtm) REVERT: y 53 THR cc_start: 0.9386 (OUTLIER) cc_final: 0.9123 (p) REVERT: y 79 MET cc_start: 0.8430 (ttm) cc_final: 0.8189 (ttp) REVERT: z 21 ARG cc_start: 0.8242 (OUTLIER) cc_final: 0.7770 (mmm-85) outliers start: 394 outliers final: 231 residues processed: 1820 average time/residue: 1.9351 time to fit residues: 4683.4640 Evaluate side-chains 1670 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 1414 time to evaluate : 8.559 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 145 SER Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain C residue 121 ARG Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 143 THR Chi-restraints excluded: chain D residue 145 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain G residue 69 ARG Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain G residue 145 SER Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain K residue 89 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 194 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 145 SER Chi-restraints excluded: chain L residue 194 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 194 SER Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 194 SER Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 194 SER Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 145 SER Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 145 SER Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 194 SER Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain S residue 194 SER Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 194 SER Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 103 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 194 SER Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 194 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 127 SER Chi-restraints excluded: chain W residue 194 SER Chi-restraints excluded: chain X residue 32 GLN Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain X residue 145 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Y residue 145 SER Chi-restraints excluded: chain Z residue 145 SER Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 196 MET Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 231 SER Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 281 SER Chi-restraints excluded: chain c residue 53 THR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 231 SER Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 75 THR Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 344 ASP Chi-restraints excluded: chain f residue 75 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 231 SER Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 53 THR Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 231 SER Chi-restraints excluded: chain h residue 75 THR Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 231 SER Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 75 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 231 SER Chi-restraints excluded: chain j residue 321 SER Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 54 GLN Chi-restraints excluded: chain k residue 75 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 231 SER Chi-restraints excluded: chain k residue 321 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 231 SER Chi-restraints excluded: chain m residue 53 THR Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 231 SER Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 231 SER Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 245 ASN Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 231 SER Chi-restraints excluded: chain p residue 250 ASP Chi-restraints excluded: chain q residue 53 THR Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 75 THR Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 245 ASN Chi-restraints excluded: chain q residue 344 ASP Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 75 THR Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 321 SER Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 53 THR Chi-restraints excluded: chain s residue 75 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain s residue 344 ASP Chi-restraints excluded: chain t residue 51 GLN Chi-restraints excluded: chain t residue 53 THR Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 75 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 220 THR Chi-restraints excluded: chain t residue 231 SER Chi-restraints excluded: chain t residue 239 ILE Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 75 THR Chi-restraints excluded: chain u residue 127 LYS Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 53 THR Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 53 THR Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 239 ILE Chi-restraints excluded: chain x residue 21 ARG Chi-restraints excluded: chain x residue 53 THR Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 220 THR Chi-restraints excluded: chain x residue 231 SER Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain x residue 344 ASP Chi-restraints excluded: chain y residue 53 THR Chi-restraints excluded: chain y residue 75 THR Chi-restraints excluded: chain y residue 231 SER Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain z residue 21 ARG Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 75 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 231 SER Chi-restraints excluded: chain z residue 252 LYS Chi-restraints excluded: chain z residue 281 SER Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 669 optimal weight: 3.9990 chunk 373 optimal weight: 1.9990 chunk 1002 optimal weight: 2.9990 chunk 819 optimal weight: 2.9990 chunk 332 optimal weight: 0.7980 chunk 1206 optimal weight: 3.9990 chunk 1303 optimal weight: 1.9990 chunk 1074 optimal weight: 4.9990 chunk 1196 optimal weight: 3.9990 chunk 411 optimal weight: 0.6980 chunk 967 optimal weight: 0.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 63 GLN F 217 GLN L 218 ASN ** P 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 32 GLN R 133 ASN a 68 GLN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 80 GLN ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 277 GLN e 161 ASN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 80 GLN h 265 ASN h 277 GLN i 80 GLN ** i 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 68 GLN j 241 ASN ** j 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 80 GLN n 80 GLN n 241 ASN q 198 GLN q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 54 GLN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 245 ASN ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 80 GLN ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 241 ASN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8466 moved from start: 0.1869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 100464 Z= 0.284 Angle : 0.516 7.245 136292 Z= 0.267 Chirality : 0.046 0.171 16068 Planarity : 0.003 0.031 18200 Dihedral : 6.494 59.620 14495 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 5.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.26 % Favored : 96.74 % Rotamer: Outliers : 3.83 % Allowed : 17.85 % Favored : 78.32 % 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: -1.21 (0.07), residues: 13156 helix: 0.74 (0.11), residues: 2392 sheet: -0.99 (0.08), residues: 4290 loop : -1.20 (0.07), residues: 6474 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP Z 24 HIS 0.004 0.001 HIS N 162 PHE 0.013 0.001 PHE V 225 TYR 0.013 0.001 TYR R 112 ARG 0.007 0.000 ARG p 224 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1854 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 1438 time to evaluate : 8.891 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: C 69 ARG cc_start: 0.8628 (ptt90) cc_final: 0.8301 (ptm-80) REVERT: C 232 MET cc_start: 0.8037 (mtp) cc_final: 0.7753 (mtm) REVERT: D 143 THR cc_start: 0.8696 (p) cc_final: 0.8425 (t) REVERT: E 145 SER cc_start: 0.8958 (t) cc_final: 0.8748 (p) REVERT: E 215 GLU cc_start: 0.8520 (mt-10) cc_final: 0.8276 (mt-10) REVERT: F 32 GLN cc_start: 0.8152 (OUTLIER) cc_final: 0.7787 (mm-40) REVERT: F 145 SER cc_start: 0.8569 (OUTLIER) cc_final: 0.8275 (p) REVERT: F 202 ASP cc_start: 0.7650 (m-30) cc_final: 0.7389 (m-30) REVERT: F 215 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8057 (mt-10) REVERT: G 67 GLU cc_start: 0.8347 (mt-10) cc_final: 0.8014 (mt-10) REVERT: G 142 ASN cc_start: 0.8792 (OUTLIER) cc_final: 0.8239 (p0) REVERT: H 111 ARG cc_start: 0.8141 (ttm170) cc_final: 0.7915 (mmm-85) REVERT: I 101 LYS cc_start: 0.8331 (ttpp) cc_final: 0.8109 (ttmm) REVERT: J 76 ASP cc_start: 0.8067 (m-30) cc_final: 0.7860 (m-30) REVERT: J 121 ARG cc_start: 0.8148 (ptm160) cc_final: 0.7737 (ptm-80) REVERT: K 142 ASN cc_start: 0.8556 (p0) cc_final: 0.8233 (p0) REVERT: L 111 ARG cc_start: 0.8203 (tpp80) cc_final: 0.7991 (tpp80) REVERT: L 179 ARG cc_start: 0.8286 (mtt90) cc_final: 0.7913 (mtt180) REVERT: M 111 ARG cc_start: 0.8163 (ttm170) cc_final: 0.7850 (mmm-85) REVERT: M 131 SER cc_start: 0.8731 (OUTLIER) cc_final: 0.8447 (m) REVERT: M 166 GLU cc_start: 0.7655 (tt0) cc_final: 0.7417 (tt0) REVERT: N 111 ARG cc_start: 0.8191 (mmm-85) cc_final: 0.7842 (mmm-85) REVERT: N 121 ARG cc_start: 0.8067 (ptm160) cc_final: 0.7559 (ptm-80) REVERT: O 63 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.8047 (mt0) REVERT: P 145 SER cc_start: 0.8838 (OUTLIER) cc_final: 0.8634 (p) REVERT: R 215 GLU cc_start: 0.8344 (mt-10) cc_final: 0.8058 (mt-10) REVERT: S 67 GLU cc_start: 0.8310 (mt-10) cc_final: 0.7943 (mt-10) REVERT: T 32 GLN cc_start: 0.8092 (OUTLIER) cc_final: 0.7472 (mm-40) REVERT: U 111 ARG cc_start: 0.8027 (ttm170) cc_final: 0.7779 (mmm-85) REVERT: U 142 ASN cc_start: 0.8496 (p0) cc_final: 0.8204 (p0) REVERT: U 215 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7720 (mt-10) REVERT: V 116 LEU cc_start: 0.8926 (mp) cc_final: 0.8585 (mt) REVERT: V 215 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7849 (mt-10) REVERT: W 127 SER cc_start: 0.8669 (OUTLIER) cc_final: 0.8453 (m) REVERT: X 153 ASP cc_start: 0.8083 (p0) cc_final: 0.7749 (p0) REVERT: Z 143 THR cc_start: 0.8843 (p) cc_final: 0.8612 (t) REVERT: Z 215 GLU cc_start: 0.8238 (mt-10) cc_final: 0.8011 (mt-10) REVERT: a 54 GLN cc_start: 0.8435 (OUTLIER) cc_final: 0.8149 (mt0) REVERT: a 82 LYS cc_start: 0.8837 (mttt) cc_final: 0.8572 (mttm) REVERT: a 123 MET cc_start: 0.8179 (tpp) cc_final: 0.7877 (mmt) REVERT: a 320 GLN cc_start: 0.9187 (OUTLIER) cc_final: 0.8859 (mt0) REVERT: b 54 GLN cc_start: 0.8348 (mt0) cc_final: 0.8089 (mt0) REVERT: b 80 GLN cc_start: 0.8427 (mt0) cc_final: 0.8143 (mt0) REVERT: b 185 ILE cc_start: 0.8507 (mt) cc_final: 0.8279 (tp) REVERT: c 80 GLN cc_start: 0.8813 (mt0) cc_final: 0.8612 (mt0) REVERT: c 224 ARG cc_start: 0.7125 (mtm110) cc_final: 0.6898 (ttp-170) REVERT: c 352 MET cc_start: 0.8607 (mtp) cc_final: 0.8226 (mtm) REVERT: d 80 GLN cc_start: 0.8893 (mt0) cc_final: 0.8363 (mt0) REVERT: d 123 MET cc_start: 0.8164 (tpp) cc_final: 0.7909 (mmt) REVERT: d 231 SER cc_start: 0.8308 (OUTLIER) cc_final: 0.8016 (p) REVERT: d 343 MET cc_start: 0.7821 (mmm) cc_final: 0.7446 (mmt) REVERT: d 352 MET cc_start: 0.8957 (mtp) cc_final: 0.8580 (ttm) REVERT: e 54 GLN cc_start: 0.7966 (mt0) cc_final: 0.7695 (mt0) REVERT: e 123 MET cc_start: 0.8162 (tpp) cc_final: 0.7839 (mmt) REVERT: e 196 MET cc_start: 0.8853 (mmm) cc_final: 0.8531 (mmm) REVERT: e 252 LYS cc_start: 0.8790 (ptpt) cc_final: 0.8297 (ptpt) REVERT: e 264 MET cc_start: 0.8744 (mtt) cc_final: 0.8527 (mtm) REVERT: f 21 ARG cc_start: 0.7548 (OUTLIER) cc_final: 0.6138 (mmp80) REVERT: i 81 LEU cc_start: 0.9143 (OUTLIER) cc_final: 0.8725 (mt) REVERT: i 241 ASN cc_start: 0.8785 (m-40) cc_final: 0.8527 (m-40) REVERT: i 250 ASP cc_start: 0.7903 (OUTLIER) cc_final: 0.7660 (m-30) REVERT: j 54 GLN cc_start: 0.8546 (OUTLIER) cc_final: 0.8297 (mt0) REVERT: j 82 LYS cc_start: 0.9132 (OUTLIER) cc_final: 0.8545 (mtpp) REVERT: j 231 SER cc_start: 0.8250 (OUTLIER) cc_final: 0.7871 (p) REVERT: j 249 GLN cc_start: 0.8109 (OUTLIER) cc_final: 0.7389 (mp-120) REVERT: k 239 ILE cc_start: 0.8688 (mt) cc_final: 0.8458 (mm) REVERT: l 21 ARG cc_start: 0.8191 (OUTLIER) cc_final: 0.7811 (mmp-170) REVERT: l 191 ASP cc_start: 0.8178 (OUTLIER) cc_final: 0.7934 (m-30) REVERT: m 53 THR cc_start: 0.9246 (OUTLIER) cc_final: 0.9034 (p) REVERT: m 252 LYS cc_start: 0.8473 (ptpt) cc_final: 0.8173 (ptmm) REVERT: o 33 GLU cc_start: 0.7323 (mt-10) cc_final: 0.7067 (mt-10) REVERT: o 88 MET cc_start: 0.8362 (mmm) cc_final: 0.7980 (mmm) REVERT: o 346 MET cc_start: 0.9107 (mtt) cc_final: 0.8852 (mtt) REVERT: p 21 ARG cc_start: 0.8317 (OUTLIER) cc_final: 0.8019 (mmp80) REVERT: p 267 GLU cc_start: 0.8260 (mm-30) cc_final: 0.8043 (mm-30) REVERT: q 54 GLN cc_start: 0.8649 (OUTLIER) cc_final: 0.8103 (mt0) REVERT: q 252 LYS cc_start: 0.8819 (ptpt) cc_final: 0.8514 (ptmt) REVERT: r 53 THR cc_start: 0.9328 (p) cc_final: 0.9041 (p) REVERT: r 267 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7679 (mm-30) REVERT: t 54 GLN cc_start: 0.8615 (OUTLIER) cc_final: 0.7925 (mm110) REVERT: t 267 GLU cc_start: 0.8291 (mm-30) cc_final: 0.7939 (mp0) REVERT: t 346 MET cc_start: 0.8979 (mtt) cc_final: 0.8696 (mtt) REVERT: u 54 GLN cc_start: 0.8524 (OUTLIER) cc_final: 0.7966 (mt0) REVERT: u 79 MET cc_start: 0.8261 (ttp) cc_final: 0.8024 (ttp) REVERT: u 127 LYS cc_start: 0.9225 (OUTLIER) cc_final: 0.8966 (mmtp) REVERT: u 346 MET cc_start: 0.8809 (mtt) cc_final: 0.8577 (mtm) REVERT: v 79 MET cc_start: 0.8246 (ttp) cc_final: 0.7894 (ttp) REVERT: v 235 PHE cc_start: 0.8703 (t80) cc_final: 0.8317 (t80) REVERT: v 245 ASN cc_start: 0.8305 (OUTLIER) cc_final: 0.8006 (p0) REVERT: v 267 GLU cc_start: 0.8137 (mm-30) cc_final: 0.7690 (mp0) REVERT: w 110 MET cc_start: 0.8409 (ptm) cc_final: 0.8135 (ptm) REVERT: x 21 ARG cc_start: 0.8231 (OUTLIER) cc_final: 0.7679 (mmt180) REVERT: x 250 ASP cc_start: 0.8245 (OUTLIER) cc_final: 0.7982 (m-30) REVERT: x 346 MET cc_start: 0.9047 (mtt) cc_final: 0.8729 (mtm) REVERT: y 79 MET cc_start: 0.8436 (ttm) cc_final: 0.8163 (ttp) REVERT: y 320 GLN cc_start: 0.8976 (OUTLIER) cc_final: 0.8537 (mt0) REVERT: z 21 ARG cc_start: 0.8133 (OUTLIER) cc_final: 0.7710 (mmm-85) outliers start: 416 outliers final: 247 residues processed: 1736 average time/residue: 1.9917 time to fit residues: 4589.1842 Evaluate side-chains 1671 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 1393 time to evaluate : 8.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain H residue 89 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain I residue 145 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 89 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 194 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 145 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 194 SER Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 194 SER Chi-restraints excluded: chain N residue 219 MET Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 194 SER Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 145 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 89 SER Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 145 SER Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 194 SER Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 32 GLN Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 65 LEU Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 194 SER Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 194 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 127 SER Chi-restraints excluded: chain W residue 194 SER Chi-restraints excluded: chain W residue 214 ASN Chi-restraints excluded: chain X residue 32 GLN Chi-restraints excluded: chain X residue 89 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 145 SER Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 231 SER Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 281 SER Chi-restraints excluded: chain c residue 53 THR Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 231 SER Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain d residue 75 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 231 SER Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 231 SER Chi-restraints excluded: chain e residue 344 ASP Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 75 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 231 SER Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain h residue 75 THR Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 54 GLN Chi-restraints excluded: chain j residue 75 THR Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 231 SER Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain j residue 264 MET Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 54 GLN Chi-restraints excluded: chain k residue 75 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 191 ASP Chi-restraints excluded: chain m residue 53 THR Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 231 SER Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 242 MET Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 231 SER Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 75 THR Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain r residue 75 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 245 ASN Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 75 THR Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 75 THR Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 245 ASN Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain t residue 343 MET Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 75 THR Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 127 LYS Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 51 GLN Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain x residue 21 ARG Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 220 THR Chi-restraints excluded: chain x residue 231 SER Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain x residue 344 ASP Chi-restraints excluded: chain y residue 75 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 320 GLN Chi-restraints excluded: chain y residue 344 ASP Chi-restraints excluded: chain z residue 21 ARG Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 75 THR Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 250 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1191 optimal weight: 4.9990 chunk 906 optimal weight: 0.0040 chunk 626 optimal weight: 3.9990 chunk 133 optimal weight: 2.9990 chunk 575 optimal weight: 0.9990 chunk 810 optimal weight: 0.4980 chunk 1210 optimal weight: 3.9990 chunk 1281 optimal weight: 5.9990 chunk 632 optimal weight: 4.9990 chunk 1147 optimal weight: 0.7980 chunk 345 optimal weight: 2.9990 overall best weight: 1.0596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 217 GLN ** P 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 218 ASN U 73 ASN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 80 GLN i 80 GLN i 277 GLN l 245 ASN n 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 54 GLN x 167 ASN x 241 ASN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8453 moved from start: 0.2023 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 100464 Z= 0.238 Angle : 0.494 6.782 136292 Z= 0.257 Chirality : 0.045 0.168 16068 Planarity : 0.003 0.037 18200 Dihedral : 5.950 59.865 14442 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 5.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 3.82 % Allowed : 18.85 % Favored : 77.33 % 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: -0.85 (0.07), residues: 13156 helix: 1.28 (0.11), residues: 2236 sheet: -0.86 (0.08), residues: 4342 loop : -0.94 (0.07), residues: 6578 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP Z 24 HIS 0.002 0.001 HIS N 162 PHE 0.013 0.001 PHE R 225 TYR 0.015 0.001 TYR L 112 ARG 0.008 0.000 ARG i 224 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1861 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 1446 time to evaluate : 8.739 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: B 63 GLN cc_start: 0.8853 (OUTLIER) cc_final: 0.8227 (mt0) REVERT: B 121 ARG cc_start: 0.8250 (ptp90) cc_final: 0.7818 (ptm-80) REVERT: C 69 ARG cc_start: 0.8603 (ptt90) cc_final: 0.8319 (ptm-80) REVERT: C 78 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8360 (tp) REVERT: C 121 ARG cc_start: 0.8058 (ptp90) cc_final: 0.7480 (ptp90) REVERT: C 232 MET cc_start: 0.8008 (mtp) cc_final: 0.7717 (mtm) REVERT: D 143 THR cc_start: 0.8608 (p) cc_final: 0.8390 (t) REVERT: E 78 LEU cc_start: 0.9136 (OUTLIER) cc_final: 0.8694 (tp) REVERT: E 145 SER cc_start: 0.8953 (OUTLIER) cc_final: 0.8743 (p) REVERT: E 215 GLU cc_start: 0.8489 (mt-10) cc_final: 0.8257 (mt-10) REVERT: F 32 GLN cc_start: 0.8165 (OUTLIER) cc_final: 0.7835 (mm-40) REVERT: F 145 SER cc_start: 0.8543 (OUTLIER) cc_final: 0.8253 (p) REVERT: F 215 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8089 (mt-10) REVERT: G 67 GLU cc_start: 0.8347 (mt-10) cc_final: 0.7966 (mt-10) REVERT: G 143 THR cc_start: 0.8665 (p) cc_final: 0.8336 (t) REVERT: I 101 LYS cc_start: 0.8263 (ttpp) cc_final: 0.8047 (ttmm) REVERT: J 121 ARG cc_start: 0.8127 (ptm160) cc_final: 0.7723 (ptm-80) REVERT: K 63 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8320 (mm-40) REVERT: K 142 ASN cc_start: 0.8520 (OUTLIER) cc_final: 0.8189 (p0) REVERT: L 111 ARG cc_start: 0.8178 (tpp80) cc_final: 0.7962 (tpp80) REVERT: L 179 ARG cc_start: 0.8364 (mtt90) cc_final: 0.7935 (mtt180) REVERT: M 111 ARG cc_start: 0.8156 (ttm170) cc_final: 0.7836 (mmm-85) REVERT: M 131 SER cc_start: 0.8720 (OUTLIER) cc_final: 0.8425 (m) REVERT: M 166 GLU cc_start: 0.7645 (tt0) cc_final: 0.7406 (tt0) REVERT: N 65 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8670 (mp) REVERT: N 121 ARG cc_start: 0.8092 (ptm160) cc_final: 0.7608 (ptm-80) REVERT: N 161 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.9088 (mt) REVERT: O 121 ARG cc_start: 0.8064 (ptp90) cc_final: 0.7517 (ptm-80) REVERT: R 215 GLU cc_start: 0.8340 (mt-10) cc_final: 0.8077 (mt-10) REVERT: S 67 GLU cc_start: 0.8299 (mt-10) cc_final: 0.7964 (mt-10) REVERT: T 111 ARG cc_start: 0.8056 (mmm-85) cc_final: 0.7603 (mtm-85) REVERT: U 111 ARG cc_start: 0.8020 (ttm170) cc_final: 0.7765 (mmm-85) REVERT: U 142 ASN cc_start: 0.8530 (p0) cc_final: 0.8182 (p0) REVERT: U 161 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8679 (mt) REVERT: U 215 GLU cc_start: 0.7961 (mt-10) cc_final: 0.7685 (mt-10) REVERT: V 116 LEU cc_start: 0.8920 (mp) cc_final: 0.8571 (mt) REVERT: V 215 GLU cc_start: 0.8065 (mt-10) cc_final: 0.7836 (mt-10) REVERT: X 153 ASP cc_start: 0.8074 (p0) cc_final: 0.7699 (p0) REVERT: Y 111 ARG cc_start: 0.8103 (tpp80) cc_final: 0.7833 (mmm-85) REVERT: a 54 GLN cc_start: 0.8435 (OUTLIER) cc_final: 0.8134 (mt0) REVERT: a 82 LYS cc_start: 0.8773 (mttt) cc_final: 0.8521 (mttm) REVERT: a 123 MET cc_start: 0.8124 (tpp) cc_final: 0.7902 (mmt) REVERT: a 250 ASP cc_start: 0.8093 (OUTLIER) cc_final: 0.7800 (m-30) REVERT: a 320 GLN cc_start: 0.9166 (OUTLIER) cc_final: 0.8781 (mt0) REVERT: b 54 GLN cc_start: 0.8327 (mt0) cc_final: 0.8110 (mt0) REVERT: b 80 GLN cc_start: 0.8400 (mt0) cc_final: 0.8083 (mt0) REVERT: b 185 ILE cc_start: 0.8495 (OUTLIER) cc_final: 0.8251 (tp) REVERT: c 80 GLN cc_start: 0.8798 (mt0) cc_final: 0.8570 (mt0) REVERT: c 224 ARG cc_start: 0.7109 (mtm110) cc_final: 0.6881 (ttp-170) REVERT: c 231 SER cc_start: 0.8640 (OUTLIER) cc_final: 0.8361 (p) REVERT: c 250 ASP cc_start: 0.8185 (OUTLIER) cc_final: 0.7770 (m-30) REVERT: c 352 MET cc_start: 0.8604 (mtp) cc_final: 0.8246 (mtm) REVERT: d 80 GLN cc_start: 0.8897 (mt0) cc_final: 0.8435 (mt0) REVERT: d 343 MET cc_start: 0.7800 (mmm) cc_final: 0.7406 (mmt) REVERT: d 352 MET cc_start: 0.8914 (mtp) cc_final: 0.8571 (mtm) REVERT: e 54 GLN cc_start: 0.7978 (mt0) cc_final: 0.7704 (mt0) REVERT: e 123 MET cc_start: 0.8092 (tpp) cc_final: 0.7790 (mmt) REVERT: e 191 ASP cc_start: 0.8034 (OUTLIER) cc_final: 0.7796 (m-30) REVERT: e 252 LYS cc_start: 0.8780 (ptpt) cc_final: 0.8278 (ptpt) REVERT: f 21 ARG cc_start: 0.7577 (OUTLIER) cc_final: 0.6084 (mmp80) REVERT: f 51 GLN cc_start: 0.7901 (OUTLIER) cc_final: 0.7686 (mp10) REVERT: g 320 GLN cc_start: 0.9157 (OUTLIER) cc_final: 0.8890 (mt0) REVERT: h 320 GLN cc_start: 0.8995 (OUTLIER) cc_final: 0.8697 (mt0) REVERT: i 54 GLN cc_start: 0.8613 (OUTLIER) cc_final: 0.7930 (mt0) REVERT: i 81 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8694 (mt) REVERT: i 241 ASN cc_start: 0.8771 (m-40) cc_final: 0.8506 (m-40) REVERT: i 250 ASP cc_start: 0.7903 (OUTLIER) cc_final: 0.7664 (m-30) REVERT: j 82 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8471 (mtpp) REVERT: j 249 GLN cc_start: 0.8098 (OUTLIER) cc_final: 0.7379 (mp-120) REVERT: l 21 ARG cc_start: 0.8245 (OUTLIER) cc_final: 0.7796 (mmp-170) REVERT: l 33 GLU cc_start: 0.7081 (mm-30) cc_final: 0.6827 (mm-30) REVERT: m 33 GLU cc_start: 0.7121 (mt-10) cc_final: 0.6759 (mt-10) REVERT: m 127 LYS cc_start: 0.9124 (OUTLIER) cc_final: 0.8625 (mttp) REVERT: m 191 ASP cc_start: 0.8427 (OUTLIER) cc_final: 0.8147 (m-30) REVERT: m 252 LYS cc_start: 0.8440 (ptpt) cc_final: 0.8169 (ptmm) REVERT: o 33 GLU cc_start: 0.7291 (mt-10) cc_final: 0.7050 (mt-10) REVERT: o 65 MET cc_start: 0.8652 (ttp) cc_final: 0.8392 (ttp) REVERT: o 88 MET cc_start: 0.8366 (mmm) cc_final: 0.8075 (mmm) REVERT: o 267 GLU cc_start: 0.8170 (mm-30) cc_final: 0.7953 (mm-30) REVERT: o 346 MET cc_start: 0.9115 (mtt) cc_final: 0.8883 (mtt) REVERT: p 21 ARG cc_start: 0.8309 (OUTLIER) cc_final: 0.8017 (mmp80) REVERT: p 267 GLU cc_start: 0.8251 (mm-30) cc_final: 0.8039 (mm-30) REVERT: p 343 MET cc_start: 0.7161 (mmp) cc_final: 0.6873 (mmm) REVERT: q 54 GLN cc_start: 0.8635 (OUTLIER) cc_final: 0.8084 (mt0) REVERT: q 252 LYS cc_start: 0.8774 (ptpt) cc_final: 0.8498 (ptmt) REVERT: q 344 ASP cc_start: 0.7822 (OUTLIER) cc_final: 0.7555 (m-30) REVERT: r 53 THR cc_start: 0.9275 (OUTLIER) cc_final: 0.8984 (p) REVERT: r 267 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7654 (mm-30) REVERT: t 54 GLN cc_start: 0.8604 (OUTLIER) cc_final: 0.8060 (mt0) REVERT: t 267 GLU cc_start: 0.8248 (mm-30) cc_final: 0.7915 (mp0) REVERT: t 346 MET cc_start: 0.9023 (mtt) cc_final: 0.8731 (mtt) REVERT: u 54 GLN cc_start: 0.8550 (OUTLIER) cc_final: 0.7964 (mt0) REVERT: u 79 MET cc_start: 0.8282 (ttp) cc_final: 0.8050 (ttp) REVERT: u 127 LYS cc_start: 0.9196 (OUTLIER) cc_final: 0.8934 (mmtp) REVERT: u 250 ASP cc_start: 0.8000 (OUTLIER) cc_final: 0.7462 (m-30) REVERT: u 343 MET cc_start: 0.7042 (tpp) cc_final: 0.6798 (mmt) REVERT: u 346 MET cc_start: 0.8787 (mtt) cc_final: 0.8552 (mtm) REVERT: v 51 GLN cc_start: 0.7892 (OUTLIER) cc_final: 0.7287 (mt0) REVERT: v 79 MET cc_start: 0.8396 (ttp) cc_final: 0.8056 (ttp) REVERT: v 242 MET cc_start: 0.7834 (OUTLIER) cc_final: 0.7484 (mtm) REVERT: v 245 ASN cc_start: 0.8158 (OUTLIER) cc_final: 0.7876 (p0) REVERT: v 267 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7589 (mp0) REVERT: w 252 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8488 (ptmm) REVERT: x 21 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7506 (mmt180) REVERT: x 250 ASP cc_start: 0.8244 (OUTLIER) cc_final: 0.7983 (m-30) REVERT: x 346 MET cc_start: 0.9046 (mtt) cc_final: 0.8710 (mtm) REVERT: y 79 MET cc_start: 0.8390 (ttm) cc_final: 0.8179 (ttp) REVERT: y 104 ASP cc_start: 0.7341 (m-30) cc_final: 0.7114 (m-30) REVERT: y 320 GLN cc_start: 0.9002 (OUTLIER) cc_final: 0.8613 (mt0) outliers start: 415 outliers final: 259 residues processed: 1735 average time/residue: 2.0392 time to fit residues: 4745.0768 Evaluate side-chains 1709 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 1404 time to evaluate : 9.019 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 214 ASN Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 93 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 194 SER Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain M residue 229 LEU Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 161 LEU Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 194 SER Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 145 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 194 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain X residue 32 GLN Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 281 SER Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 231 SER Chi-restraints excluded: chain c residue 250 ASP Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 75 THR Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain e residue 75 THR Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 191 ASP Chi-restraints excluded: chain e residue 343 MET Chi-restraints excluded: chain e residue 344 ASP Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 51 GLN Chi-restraints excluded: chain f residue 75 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 231 SER Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain h residue 75 THR Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 75 THR Chi-restraints excluded: chain j residue 82 LYS Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain j residue 264 MET Chi-restraints excluded: chain j residue 320 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 54 GLN Chi-restraints excluded: chain k residue 75 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 127 LYS Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 231 SER Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 191 ASP Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 250 ASP Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 75 THR Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain q residue 344 ASP Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 75 THR Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 75 THR Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 110 MET Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 344 ASP Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 75 THR Chi-restraints excluded: chain t residue 102 THR Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 75 THR Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 127 LYS Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 51 GLN Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain v residue 242 MET Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain x residue 21 ARG Chi-restraints excluded: chain x residue 53 THR Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain x residue 344 ASP Chi-restraints excluded: chain y residue 75 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 320 GLN Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain z residue 75 THR Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 250 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 281 SER Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1067 optimal weight: 2.9990 chunk 727 optimal weight: 0.0980 chunk 18 optimal weight: 2.9990 chunk 954 optimal weight: 3.9990 chunk 528 optimal weight: 0.9980 chunk 1093 optimal weight: 3.9990 chunk 885 optimal weight: 3.9990 chunk 1 optimal weight: 2.9990 chunk 654 optimal weight: 6.9990 chunk 1150 optimal weight: 3.9990 chunk 323 optimal weight: 2.9990 overall best weight: 2.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN D 83 GLN F 217 GLN W 83 GLN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 80 GLN i 350 GLN j 277 GLN j 279 ASN k 241 ASN k 277 GLN l 241 ASN m 279 ASN n 80 GLN n 241 ASN ** n 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 279 ASN ** o 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 54 GLN r 83 ASN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 279 ASN ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 83 ASN t 277 GLN ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 54 GLN w 277 GLN x 241 ASN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN y 241 ASN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8486 moved from start: 0.2147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.081 100464 Z= 0.421 Angle : 0.583 7.617 136292 Z= 0.302 Chirality : 0.048 0.206 16068 Planarity : 0.003 0.034 18200 Dihedral : 6.208 59.666 14414 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.07 % Favored : 95.93 % Rotamer: Outliers : 4.55 % Allowed : 18.87 % Favored : 76.58 % 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: -1.08 (0.07), residues: 13156 helix: 0.59 (0.10), residues: 2522 sheet: -0.87 (0.08), residues: 4290 loop : -1.07 (0.07), residues: 6344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP Z 24 HIS 0.005 0.001 HIS N 162 PHE 0.016 0.002 PHE z 57 TYR 0.017 0.002 TYR P 212 ARG 0.009 0.001 ARG i 224 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1914 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 1420 time to evaluate : 9.330 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: A 142 ASN cc_start: 0.8717 (OUTLIER) cc_final: 0.8357 (p0) REVERT: B 63 GLN cc_start: 0.8845 (OUTLIER) cc_final: 0.8195 (mt0) REVERT: B 121 ARG cc_start: 0.8285 (ptp90) cc_final: 0.7844 (ptm-80) REVERT: C 78 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8417 (tp) REVERT: C 125 GLU cc_start: 0.8179 (tt0) cc_final: 0.7912 (tt0) REVERT: C 232 MET cc_start: 0.8035 (mtp) cc_final: 0.7695 (mtm) REVERT: E 67 GLU cc_start: 0.8341 (mt-10) cc_final: 0.8133 (mt-10) REVERT: E 78 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8687 (tp) REVERT: E 145 SER cc_start: 0.8977 (OUTLIER) cc_final: 0.8744 (p) REVERT: E 215 GLU cc_start: 0.8513 (mt-10) cc_final: 0.8285 (mt-10) REVERT: F 32 GLN cc_start: 0.8192 (OUTLIER) cc_final: 0.7874 (mm-40) REVERT: F 215 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8111 (mt-10) REVERT: G 67 GLU cc_start: 0.8389 (mt-10) cc_final: 0.8055 (mt-10) REVERT: G 142 ASN cc_start: 0.8778 (OUTLIER) cc_final: 0.8220 (p0) REVERT: H 78 LEU cc_start: 0.9080 (OUTLIER) cc_final: 0.8839 (tp) REVERT: J 121 ARG cc_start: 0.8166 (ptm160) cc_final: 0.7780 (ptm-80) REVERT: K 63 GLN cc_start: 0.8674 (OUTLIER) cc_final: 0.8315 (mm-40) REVERT: K 142 ASN cc_start: 0.8518 (OUTLIER) cc_final: 0.8201 (p0) REVERT: L 121 ARG cc_start: 0.8092 (ttp-110) cc_final: 0.7733 (ttp-110) REVERT: L 179 ARG cc_start: 0.8315 (mtt90) cc_final: 0.7941 (mtt180) REVERT: M 111 ARG cc_start: 0.8088 (ttm170) cc_final: 0.7819 (mmm-85) REVERT: M 166 GLU cc_start: 0.7665 (tt0) cc_final: 0.7422 (tt0) REVERT: N 65 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8542 (mp) REVERT: N 121 ARG cc_start: 0.8112 (ptm160) cc_final: 0.7616 (ptm-80) REVERT: O 63 GLN cc_start: 0.8667 (OUTLIER) cc_final: 0.8105 (mt0) REVERT: O 121 ARG cc_start: 0.8023 (ptp90) cc_final: 0.7457 (ptm-80) REVERT: P 72 ARG cc_start: 0.8941 (mtm-85) cc_final: 0.8709 (mtm180) REVERT: R 215 GLU cc_start: 0.8356 (mt-10) cc_final: 0.8121 (mt-10) REVERT: S 67 GLU cc_start: 0.8298 (mt-10) cc_final: 0.7951 (mt-10) REVERT: U 111 ARG cc_start: 0.8026 (ttm170) cc_final: 0.7806 (mmm-85) REVERT: U 142 ASN cc_start: 0.8525 (p0) cc_final: 0.8210 (p0) REVERT: U 161 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8701 (mt) REVERT: U 215 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7766 (mt-10) REVERT: V 116 LEU cc_start: 0.8959 (mp) cc_final: 0.8626 (mt) REVERT: W 63 GLN cc_start: 0.8500 (OUTLIER) cc_final: 0.8247 (mm-40) REVERT: X 153 ASP cc_start: 0.8130 (p0) cc_final: 0.7776 (p0) REVERT: Z 215 GLU cc_start: 0.8275 (mt-10) cc_final: 0.8025 (mt-10) REVERT: a 54 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.8112 (mt0) REVERT: a 82 LYS cc_start: 0.8854 (mttt) cc_final: 0.8630 (mttm) REVERT: a 104 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7789 (m-30) REVERT: a 250 ASP cc_start: 0.8076 (OUTLIER) cc_final: 0.7801 (m-30) REVERT: a 320 GLN cc_start: 0.9201 (OUTLIER) cc_final: 0.8811 (mt0) REVERT: b 54 GLN cc_start: 0.8382 (mt0) cc_final: 0.8119 (mt0) REVERT: b 80 GLN cc_start: 0.8446 (mt0) cc_final: 0.8140 (mt0) REVERT: b 185 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8255 (tp) REVERT: c 80 GLN cc_start: 0.8798 (mt0) cc_final: 0.8574 (mt0) REVERT: c 352 MET cc_start: 0.8690 (mtp) cc_final: 0.8391 (mtm) REVERT: d 65 MET cc_start: 0.8890 (ttp) cc_final: 0.8470 (tmm) REVERT: d 80 GLN cc_start: 0.8875 (mt0) cc_final: 0.8442 (mt0) REVERT: d 343 MET cc_start: 0.7815 (mmm) cc_final: 0.7370 (mmt) REVERT: d 352 MET cc_start: 0.8971 (mtp) cc_final: 0.8623 (ttm) REVERT: e 54 GLN cc_start: 0.7975 (mt0) cc_final: 0.7702 (mt0) REVERT: e 191 ASP cc_start: 0.8093 (OUTLIER) cc_final: 0.7837 (m-30) REVERT: e 252 LYS cc_start: 0.8724 (ptpt) cc_final: 0.8255 (ptpt) REVERT: f 21 ARG cc_start: 0.7631 (OUTLIER) cc_final: 0.6285 (mmp80) REVERT: f 104 ASP cc_start: 0.7850 (m-30) cc_final: 0.7551 (m-30) REVERT: f 252 LYS cc_start: 0.8893 (ptpp) cc_final: 0.8651 (ptmm) REVERT: f 320 GLN cc_start: 0.9228 (OUTLIER) cc_final: 0.8878 (mt0) REVERT: g 320 GLN cc_start: 0.9207 (OUTLIER) cc_final: 0.8935 (mt0) REVERT: i 54 GLN cc_start: 0.8621 (OUTLIER) cc_final: 0.7986 (mt0) REVERT: i 81 LEU cc_start: 0.9209 (OUTLIER) cc_final: 0.8723 (mt) REVERT: i 241 ASN cc_start: 0.8834 (m-40) cc_final: 0.8620 (m-40) REVERT: j 249 GLN cc_start: 0.8106 (OUTLIER) cc_final: 0.7416 (mp-120) REVERT: l 21 ARG cc_start: 0.8301 (OUTLIER) cc_final: 0.7082 (mmp80) REVERT: l 33 GLU cc_start: 0.7122 (mm-30) cc_final: 0.6905 (mm-30) REVERT: m 79 MET cc_start: 0.8484 (ttp) cc_final: 0.8214 (ttp) REVERT: m 191 ASP cc_start: 0.8418 (OUTLIER) cc_final: 0.8077 (m-30) REVERT: m 252 LYS cc_start: 0.8510 (ptpt) cc_final: 0.8251 (ptpt) REVERT: o 267 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7987 (mm-30) REVERT: p 267 GLU cc_start: 0.8243 (mm-30) cc_final: 0.8022 (mm-30) REVERT: q 54 GLN cc_start: 0.8668 (OUTLIER) cc_final: 0.8136 (mt0) REVERT: r 53 THR cc_start: 0.9257 (OUTLIER) cc_final: 0.8991 (p) REVERT: r 267 GLU cc_start: 0.7879 (mm-30) cc_final: 0.7658 (mm-30) REVERT: s 193 ASP cc_start: 0.7708 (t0) cc_final: 0.7376 (t0) REVERT: s 264 MET cc_start: 0.8690 (OUTLIER) cc_final: 0.8445 (mtp) REVERT: s 267 GLU cc_start: 0.7913 (OUTLIER) cc_final: 0.7479 (mp0) REVERT: t 54 GLN cc_start: 0.8587 (OUTLIER) cc_final: 0.8086 (mt0) REVERT: t 346 MET cc_start: 0.8932 (mtt) cc_final: 0.8647 (mtt) REVERT: u 54 GLN cc_start: 0.8566 (OUTLIER) cc_final: 0.7996 (mt0) REVERT: u 79 MET cc_start: 0.8289 (ttp) cc_final: 0.8020 (ttp) REVERT: u 250 ASP cc_start: 0.8032 (OUTLIER) cc_final: 0.7483 (m-30) REVERT: u 343 MET cc_start: 0.7104 (tpp) cc_final: 0.6855 (mmt) REVERT: u 346 MET cc_start: 0.8770 (mtt) cc_final: 0.8520 (mtm) REVERT: v 79 MET cc_start: 0.8466 (OUTLIER) cc_final: 0.7995 (ttp) REVERT: v 245 ASN cc_start: 0.8196 (OUTLIER) cc_final: 0.7915 (p0) REVERT: v 267 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7696 (mp0) REVERT: w 320 GLN cc_start: 0.9012 (OUTLIER) cc_final: 0.8545 (mt0) REVERT: x 21 ARG cc_start: 0.8257 (OUTLIER) cc_final: 0.7747 (mmt180) REVERT: x 250 ASP cc_start: 0.8286 (OUTLIER) cc_final: 0.8007 (m-30) REVERT: x 346 MET cc_start: 0.9023 (mtt) cc_final: 0.8749 (mtt) REVERT: y 79 MET cc_start: 0.8448 (ttm) cc_final: 0.8221 (ttp) REVERT: y 320 GLN cc_start: 0.9020 (OUTLIER) cc_final: 0.8649 (mt0) outliers start: 494 outliers final: 350 residues processed: 1783 average time/residue: 1.9271 time to fit residues: 4575.7414 Evaluate side-chains 1797 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1406 time to evaluate : 8.696 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 142 ASN Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain A residue 166 GLU Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 145 SER Chi-restraints excluded: chain B residue 214 ASN Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 131 SER Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 109 VAL Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 121 ARG Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 109 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 93 SER Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 93 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 109 VAL Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 93 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 194 SER Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 93 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 143 THR Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 93 SER Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 229 LEU Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 58 ILE Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 93 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 135 LYS Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 194 SER Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 145 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 93 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 214 ASN Chi-restraints excluded: chain R residue 229 LEU Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 93 SER Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 46 VAL Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 93 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 143 THR Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 93 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 194 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 63 GLN Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 89 SER Chi-restraints excluded: chain W residue 214 ASN Chi-restraints excluded: chain X residue 32 GLN Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 54 GLN Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 102 THR Chi-restraints excluded: chain a residue 104 ASP Chi-restraints excluded: chain a residue 184 THR Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 196 MET Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 217 ASP Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 281 SER Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain c residue 75 THR Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 217 ASP Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 75 THR Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 217 ASP Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 191 ASP Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 75 THR Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 231 SER Chi-restraints excluded: chain f residue 264 MET Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 75 THR Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 185 ILE Chi-restraints excluded: chain g residue 217 ASP Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain h residue 75 THR Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 264 MET Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 75 THR Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 264 MET Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 75 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 54 GLN Chi-restraints excluded: chain k residue 75 THR Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 231 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 220 THR Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 231 SER Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 46 ASP Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 110 MET Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 243 GLU Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 191 ASP Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 35 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 75 THR Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 110 MET Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain q residue 281 SER Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 75 THR Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain s residue 53 THR Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 110 MET Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 264 MET Chi-restraints excluded: chain s residue 267 GLU Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 75 THR Chi-restraints excluded: chain t residue 102 THR Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 239 ILE Chi-restraints excluded: chain t residue 242 MET Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 75 THR Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 129 VAL Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 79 MET Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 196 MET Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain v residue 344 ASP Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 53 THR Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 90 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 239 ILE Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 320 GLN Chi-restraints excluded: chain x residue 21 ARG Chi-restraints excluded: chain x residue 53 THR Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 220 THR Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain y residue 75 THR Chi-restraints excluded: chain y residue 102 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 185 ILE Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 320 GLN Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 431 optimal weight: 2.9990 chunk 1154 optimal weight: 0.6980 chunk 253 optimal weight: 0.9990 chunk 752 optimal weight: 2.9990 chunk 316 optimal weight: 3.9990 chunk 1282 optimal weight: 2.9990 chunk 1065 optimal weight: 0.9990 chunk 594 optimal weight: 4.9990 chunk 106 optimal weight: 0.9990 chunk 424 optimal weight: 1.9990 chunk 673 optimal weight: 0.9980 overall best weight: 0.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 32 GLN A 217 GLN D 32 GLN F 217 GLN N 38 GLN R 218 ASN ** V 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 38 GLN W 83 GLN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 80 GLN i 277 GLN m 279 ASN n 80 GLN n 241 ASN n 279 ASN o 241 ASN q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 54 GLN r 83 ASN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.2193 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 100464 Z= 0.219 Angle : 0.494 7.975 136292 Z= 0.257 Chirality : 0.045 0.236 16068 Planarity : 0.003 0.042 18200 Dihedral : 5.612 59.882 14409 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 3.64 % Allowed : 20.31 % Favored : 76.05 % 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: -0.63 (0.07), residues: 13156 helix: 1.44 (0.11), residues: 2236 sheet: -0.74 (0.08), residues: 4342 loop : -0.77 (0.08), residues: 6578 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP Z 24 HIS 0.002 0.000 HIS N 162 PHE 0.013 0.001 PHE V 225 TYR 0.016 0.001 TYR L 112 ARG 0.011 0.000 ARG l 224 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1825 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 396 poor density : 1429 time to evaluate : 8.828 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: A 142 ASN cc_start: 0.8592 (OUTLIER) cc_final: 0.8203 (p0) REVERT: B 63 GLN cc_start: 0.8866 (OUTLIER) cc_final: 0.8169 (mt0) REVERT: B 121 ARG cc_start: 0.8259 (ptp90) cc_final: 0.7824 (ptm-80) REVERT: C 69 ARG cc_start: 0.8709 (ptt90) cc_final: 0.8412 (ptm-80) REVERT: C 78 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8368 (tp) REVERT: C 232 MET cc_start: 0.8006 (mtp) cc_final: 0.7693 (mtm) REVERT: D 72 ARG cc_start: 0.8978 (mtt-85) cc_final: 0.8449 (mtt90) REVERT: D 143 THR cc_start: 0.8685 (p) cc_final: 0.8377 (t) REVERT: E 67 GLU cc_start: 0.8314 (mt-10) cc_final: 0.8104 (mt-10) REVERT: E 78 LEU cc_start: 0.9141 (OUTLIER) cc_final: 0.8682 (tp) REVERT: E 145 SER cc_start: 0.8940 (t) cc_final: 0.8737 (p) REVERT: E 215 GLU cc_start: 0.8505 (mt-10) cc_final: 0.8263 (mt-10) REVERT: F 32 GLN cc_start: 0.8159 (OUTLIER) cc_final: 0.7791 (mm-40) REVERT: F 145 SER cc_start: 0.8512 (OUTLIER) cc_final: 0.8215 (p) REVERT: F 215 GLU cc_start: 0.8482 (mt-10) cc_final: 0.8103 (mt-10) REVERT: G 67 GLU cc_start: 0.8303 (mt-10) cc_final: 0.7995 (mt-10) REVERT: G 142 ASN cc_start: 0.8794 (OUTLIER) cc_final: 0.8229 (p0) REVERT: G 143 THR cc_start: 0.8622 (OUTLIER) cc_final: 0.8279 (t) REVERT: J 121 ARG cc_start: 0.8151 (ptm160) cc_final: 0.7781 (ptm-80) REVERT: K 63 GLN cc_start: 0.8619 (OUTLIER) cc_final: 0.8287 (mm-40) REVERT: K 111 ARG cc_start: 0.8153 (tpp80) cc_final: 0.7923 (ttp80) REVERT: K 142 ASN cc_start: 0.8495 (OUTLIER) cc_final: 0.8154 (p0) REVERT: L 131 SER cc_start: 0.8893 (OUTLIER) cc_final: 0.8597 (m) REVERT: M 111 ARG cc_start: 0.8166 (ttm170) cc_final: 0.7833 (mmm-85) REVERT: M 131 SER cc_start: 0.8700 (OUTLIER) cc_final: 0.8401 (m) REVERT: M 166 GLU cc_start: 0.7631 (tt0) cc_final: 0.7386 (tt0) REVERT: N 65 LEU cc_start: 0.8905 (OUTLIER) cc_final: 0.8600 (mp) REVERT: N 121 ARG cc_start: 0.8153 (ptm160) cc_final: 0.7662 (ptm-80) REVERT: O 63 GLN cc_start: 0.8630 (OUTLIER) cc_final: 0.8082 (mt0) REVERT: O 121 ARG cc_start: 0.7953 (ptp90) cc_final: 0.7578 (mtp85) REVERT: O 161 LEU cc_start: 0.9330 (OUTLIER) cc_final: 0.8953 (mt) REVERT: Q 63 GLN cc_start: 0.8570 (OUTLIER) cc_final: 0.8187 (mm-40) REVERT: R 215 GLU cc_start: 0.8335 (mt-10) cc_final: 0.8090 (mt-10) REVERT: S 67 GLU cc_start: 0.8288 (mt-10) cc_final: 0.7961 (mt-10) REVERT: S 121 ARG cc_start: 0.7811 (ttm-80) cc_final: 0.7334 (mtp85) REVERT: T 111 ARG cc_start: 0.8057 (mmm-85) cc_final: 0.7622 (mtm-85) REVERT: U 111 ARG cc_start: 0.8053 (ttm170) cc_final: 0.7754 (mmm-85) REVERT: U 142 ASN cc_start: 0.8521 (p0) cc_final: 0.8158 (p0) REVERT: U 161 LEU cc_start: 0.9149 (OUTLIER) cc_final: 0.8708 (mt) REVERT: U 215 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7671 (mt-10) REVERT: V 116 LEU cc_start: 0.8947 (mp) cc_final: 0.8623 (mt) REVERT: V 215 GLU cc_start: 0.8136 (mt-10) cc_final: 0.7931 (mt-10) REVERT: X 125 GLU cc_start: 0.8043 (tt0) cc_final: 0.7815 (tt0) REVERT: X 153 ASP cc_start: 0.8087 (p0) cc_final: 0.7687 (p0) REVERT: Z 179 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.7160 (mtm180) REVERT: a 75 THR cc_start: 0.8938 (OUTLIER) cc_final: 0.8716 (p) REVERT: a 82 LYS cc_start: 0.8789 (mttt) cc_final: 0.8536 (mttm) REVERT: a 104 ASP cc_start: 0.8039 (OUTLIER) cc_final: 0.7810 (m-30) REVERT: a 250 ASP cc_start: 0.8087 (OUTLIER) cc_final: 0.7805 (m-30) REVERT: b 54 GLN cc_start: 0.8344 (mt0) cc_final: 0.8134 (mt0) REVERT: b 185 ILE cc_start: 0.8497 (OUTLIER) cc_final: 0.8277 (tp) REVERT: c 352 MET cc_start: 0.8586 (mtp) cc_final: 0.8130 (mtm) REVERT: d 65 MET cc_start: 0.8855 (ttp) cc_final: 0.8429 (tmm) REVERT: d 80 GLN cc_start: 0.8892 (mt0) cc_final: 0.8461 (mt0) REVERT: d 343 MET cc_start: 0.7771 (mmm) cc_final: 0.7349 (mmt) REVERT: d 352 MET cc_start: 0.8935 (mtp) cc_final: 0.8626 (mtm) REVERT: e 54 GLN cc_start: 0.7951 (mt0) cc_final: 0.7668 (mt0) REVERT: e 252 LYS cc_start: 0.8709 (ptpt) cc_final: 0.8235 (ptpt) REVERT: f 21 ARG cc_start: 0.7562 (OUTLIER) cc_final: 0.6110 (mmp80) REVERT: f 102 THR cc_start: 0.9154 (OUTLIER) cc_final: 0.8765 (p) REVERT: f 104 ASP cc_start: 0.7806 (m-30) cc_final: 0.7535 (m-30) REVERT: f 320 GLN cc_start: 0.9198 (OUTLIER) cc_final: 0.8907 (mt0) REVERT: g 320 GLN cc_start: 0.9151 (OUTLIER) cc_final: 0.8918 (mt0) REVERT: h 320 GLN cc_start: 0.8977 (OUTLIER) cc_final: 0.8629 (mt0) REVERT: i 54 GLN cc_start: 0.8597 (OUTLIER) cc_final: 0.7920 (mt0) REVERT: i 81 LEU cc_start: 0.9148 (OUTLIER) cc_final: 0.8748 (mt) REVERT: i 241 ASN cc_start: 0.8804 (m-40) cc_final: 0.8576 (m-40) REVERT: i 250 ASP cc_start: 0.7864 (OUTLIER) cc_final: 0.7622 (m-30) REVERT: i 320 GLN cc_start: 0.9152 (OUTLIER) cc_final: 0.8378 (mt0) REVERT: j 249 GLN cc_start: 0.8084 (OUTLIER) cc_final: 0.7366 (mp-120) REVERT: l 21 ARG cc_start: 0.8199 (OUTLIER) cc_final: 0.6804 (mmp80) REVERT: l 33 GLU cc_start: 0.7117 (mm-30) cc_final: 0.6869 (mm-30) REVERT: m 79 MET cc_start: 0.8483 (ttp) cc_final: 0.8262 (ttp) REVERT: m 127 LYS cc_start: 0.9113 (OUTLIER) cc_final: 0.8635 (mttp) REVERT: m 191 ASP cc_start: 0.8393 (OUTLIER) cc_final: 0.8097 (m-30) REVERT: m 252 LYS cc_start: 0.8420 (ptpt) cc_final: 0.8153 (ptmm) REVERT: n 51 GLN cc_start: 0.7705 (OUTLIER) cc_final: 0.7400 (tt0) REVERT: n 75 THR cc_start: 0.8680 (OUTLIER) cc_final: 0.8447 (p) REVERT: o 88 MET cc_start: 0.8360 (mmm) cc_final: 0.8043 (mmm) REVERT: o 267 GLU cc_start: 0.8148 (mm-30) cc_final: 0.7883 (mm-30) REVERT: p 21 ARG cc_start: 0.8211 (OUTLIER) cc_final: 0.7929 (mmp80) REVERT: p 267 GLU cc_start: 0.8238 (mm-30) cc_final: 0.8020 (mm-30) REVERT: p 343 MET cc_start: 0.7085 (mmp) cc_final: 0.6859 (mmm) REVERT: q 54 GLN cc_start: 0.8623 (OUTLIER) cc_final: 0.8075 (mt0) REVERT: r 53 THR cc_start: 0.9253 (p) cc_final: 0.9009 (p) REVERT: r 267 GLU cc_start: 0.7905 (mm-30) cc_final: 0.7664 (mm-30) REVERT: s 193 ASP cc_start: 0.7571 (t0) cc_final: 0.7250 (t0) REVERT: s 264 MET cc_start: 0.8647 (OUTLIER) cc_final: 0.8362 (mtp) REVERT: s 267 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7520 (mp0) REVERT: t 82 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8414 (mtmm) REVERT: t 346 MET cc_start: 0.8976 (mtt) cc_final: 0.8682 (mtt) REVERT: u 54 GLN cc_start: 0.8575 (OUTLIER) cc_final: 0.7988 (mt0) REVERT: u 79 MET cc_start: 0.8351 (ttp) cc_final: 0.8128 (ttp) REVERT: u 250 ASP cc_start: 0.7998 (OUTLIER) cc_final: 0.7445 (m-30) REVERT: u 343 MET cc_start: 0.6985 (tpp) cc_final: 0.6754 (mmt) REVERT: u 346 MET cc_start: 0.8771 (mtt) cc_final: 0.8521 (mtm) REVERT: v 245 ASN cc_start: 0.8295 (OUTLIER) cc_final: 0.7998 (p0) REVERT: v 267 GLU cc_start: 0.8113 (mm-30) cc_final: 0.7660 (mp0) REVERT: w 252 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8502 (ptmm) REVERT: w 320 GLN cc_start: 0.8977 (OUTLIER) cc_final: 0.8448 (mt0) REVERT: x 250 ASP cc_start: 0.8241 (OUTLIER) cc_final: 0.7949 (m-30) REVERT: x 343 MET cc_start: 0.7257 (tpp) cc_final: 0.7049 (tpt) REVERT: x 346 MET cc_start: 0.9034 (mtt) cc_final: 0.8713 (mtm) REVERT: y 79 MET cc_start: 0.8421 (ttm) cc_final: 0.8195 (ttp) REVERT: y 264 MET cc_start: 0.8934 (OUTLIER) cc_final: 0.8711 (mtm) REVERT: y 320 GLN cc_start: 0.9034 (OUTLIER) cc_final: 0.8672 (mt0) outliers start: 396 outliers final: 285 residues processed: 1708 average time/residue: 1.9520 time to fit residues: 4417.7165 Evaluate side-chains 1730 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1395 time to evaluate : 8.668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 142 ASN Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 109 VAL Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 109 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 93 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 93 SER Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 194 SER Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 93 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 93 SER Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 161 LEU Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 89 SER Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 63 GLN Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 93 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 93 SER Chi-restraints excluded: chain S residue 103 SER Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 93 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 46 VAL Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 103 SER Chi-restraints excluded: chain X residue 32 GLN Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 179 ARG Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 75 THR Chi-restraints excluded: chain a residue 104 ASP Chi-restraints excluded: chain a residue 110 MET Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 245 ASN Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 281 SER Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain c residue 344 ASP Chi-restraints excluded: chain d residue 21 ARG Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain d residue 344 ASP Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 264 MET Chi-restraints excluded: chain e residue 343 MET Chi-restraints excluded: chain e residue 344 ASP Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 264 MET Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 191 ASP Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 264 MET Chi-restraints excluded: chain i residue 320 GLN Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 264 MET Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 127 LYS Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 191 ASP Chi-restraints excluded: chain o residue 245 ASN Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain o residue 344 ASP Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain s residue 53 THR Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 264 MET Chi-restraints excluded: chain s residue 267 GLU Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain t residue 82 LYS Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 236 LEU Chi-restraints excluded: chain t residue 242 MET Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 129 VAL Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 239 ILE Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 196 MET Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 320 GLN Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain y residue 35 SER Chi-restraints excluded: chain y residue 102 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 320 GLN Chi-restraints excluded: chain y residue 344 ASP Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 250 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1236 optimal weight: 4.9990 chunk 144 optimal weight: 0.7980 chunk 730 optimal weight: 3.9990 chunk 936 optimal weight: 3.9990 chunk 725 optimal weight: 2.9990 chunk 1079 optimal weight: 3.9990 chunk 716 optimal weight: 4.9990 chunk 1278 optimal weight: 2.9990 chunk 799 optimal weight: 5.9990 chunk 779 optimal weight: 0.0470 chunk 590 optimal weight: 0.8980 overall best weight: 1.5482 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 38 GLN F 217 GLN ** V 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 80 GLN ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN ** g 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 80 GLN i 277 GLN n 80 GLN n 241 ASN ** n 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 279 ASN q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 83 ASN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 83 ASN ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 54 GLN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8469 moved from start: 0.2232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 100464 Z= 0.331 Angle : 0.547 8.930 136292 Z= 0.283 Chirality : 0.047 0.233 16068 Planarity : 0.003 0.043 18200 Dihedral : 5.731 59.682 14387 Min Nonbonded Distance : 2.125 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.66 % Favored : 96.34 % Rotamer: Outliers : 4.46 % Allowed : 19.83 % Favored : 75.71 % 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: -0.81 (0.07), residues: 13156 helix: 0.84 (0.11), residues: 2522 sheet: -0.71 (0.08), residues: 4290 loop : -0.90 (0.08), residues: 6344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP Z 24 HIS 0.003 0.001 HIS N 162 PHE 0.014 0.001 PHE V 225 TYR 0.015 0.002 TYR K 112 ARG 0.012 0.000 ARG l 224 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1898 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 485 poor density : 1413 time to evaluate : 8.738 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: A 78 LEU cc_start: 0.9109 (OUTLIER) cc_final: 0.8829 (tp) REVERT: A 142 ASN cc_start: 0.8683 (OUTLIER) cc_final: 0.8319 (p0) REVERT: B 63 GLN cc_start: 0.8832 (OUTLIER) cc_final: 0.8165 (mt0) REVERT: B 121 ARG cc_start: 0.8276 (ptp90) cc_final: 0.7839 (ptm-80) REVERT: C 78 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8358 (tp) REVERT: C 125 GLU cc_start: 0.8171 (tt0) cc_final: 0.7903 (tt0) REVERT: C 232 MET cc_start: 0.8055 (mtp) cc_final: 0.7736 (mtm) REVERT: D 143 THR cc_start: 0.8743 (p) cc_final: 0.8370 (t) REVERT: E 67 GLU cc_start: 0.8333 (mt-10) cc_final: 0.8119 (mt-10) REVERT: E 78 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8695 (tp) REVERT: E 145 SER cc_start: 0.8959 (OUTLIER) cc_final: 0.8727 (p) REVERT: E 215 GLU cc_start: 0.8514 (mt-10) cc_final: 0.8282 (mt-10) REVERT: F 32 GLN cc_start: 0.8117 (OUTLIER) cc_final: 0.7809 (mm-40) REVERT: F 78 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8877 (tp) REVERT: F 215 GLU cc_start: 0.8492 (mt-10) cc_final: 0.8098 (mt-10) REVERT: G 67 GLU cc_start: 0.8336 (mt-10) cc_final: 0.8041 (mt-10) REVERT: G 78 LEU cc_start: 0.9062 (OUTLIER) cc_final: 0.8625 (tp) REVERT: G 142 ASN cc_start: 0.8776 (OUTLIER) cc_final: 0.8219 (p0) REVERT: H 78 LEU cc_start: 0.9051 (OUTLIER) cc_final: 0.8770 (tp) REVERT: J 121 ARG cc_start: 0.8154 (ptm160) cc_final: 0.7773 (ptm-80) REVERT: K 63 GLN cc_start: 0.8656 (OUTLIER) cc_final: 0.8310 (mm-40) REVERT: K 142 ASN cc_start: 0.8510 (OUTLIER) cc_final: 0.8171 (p0) REVERT: M 111 ARG cc_start: 0.8089 (ttm170) cc_final: 0.7812 (mmm-85) REVERT: M 166 GLU cc_start: 0.7651 (tt0) cc_final: 0.7414 (tt0) REVERT: N 65 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8615 (mp) REVERT: N 121 ARG cc_start: 0.8169 (ptm160) cc_final: 0.7674 (ptm-80) REVERT: O 63 GLN cc_start: 0.8665 (OUTLIER) cc_final: 0.8115 (mt0) REVERT: O 161 LEU cc_start: 0.9351 (OUTLIER) cc_final: 0.8936 (mt) REVERT: Q 63 GLN cc_start: 0.8601 (OUTLIER) cc_final: 0.8211 (mm-40) REVERT: R 215 GLU cc_start: 0.8347 (mt-10) cc_final: 0.8105 (mt-10) REVERT: S 67 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7942 (mt-10) REVERT: S 121 ARG cc_start: 0.7792 (ttm-80) cc_final: 0.7325 (mtp85) REVERT: T 111 ARG cc_start: 0.8066 (mmm-85) cc_final: 0.7594 (mtm-85) REVERT: T 142 ASN cc_start: 0.8534 (OUTLIER) cc_final: 0.7994 (p0) REVERT: U 111 ARG cc_start: 0.8047 (ttm170) cc_final: 0.7815 (mmm-85) REVERT: U 142 ASN cc_start: 0.8509 (p0) cc_final: 0.8164 (p0) REVERT: U 161 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8718 (mt) REVERT: U 215 GLU cc_start: 0.8000 (mt-10) cc_final: 0.7732 (mt-10) REVERT: V 116 LEU cc_start: 0.8943 (mp) cc_final: 0.8621 (mt) REVERT: V 215 GLU cc_start: 0.8124 (mt-10) cc_final: 0.7908 (mt-10) REVERT: X 125 GLU cc_start: 0.8048 (tt0) cc_final: 0.7808 (tt0) REVERT: X 153 ASP cc_start: 0.8103 (p0) cc_final: 0.7719 (p0) REVERT: Z 179 ARG cc_start: 0.8377 (OUTLIER) cc_final: 0.7169 (mtm180) REVERT: a 82 LYS cc_start: 0.8846 (mttt) cc_final: 0.8598 (mttm) REVERT: a 104 ASP cc_start: 0.8053 (OUTLIER) cc_final: 0.7818 (m-30) REVERT: a 250 ASP cc_start: 0.8080 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: a 320 GLN cc_start: 0.9176 (OUTLIER) cc_final: 0.8765 (mt0) REVERT: b 54 GLN cc_start: 0.8347 (mt0) cc_final: 0.8140 (mt0) REVERT: b 185 ILE cc_start: 0.8518 (OUTLIER) cc_final: 0.8261 (tp) REVERT: c 250 ASP cc_start: 0.8170 (OUTLIER) cc_final: 0.7776 (m-30) REVERT: c 352 MET cc_start: 0.8606 (mtp) cc_final: 0.8196 (mtm) REVERT: d 80 GLN cc_start: 0.8894 (mt0) cc_final: 0.8434 (mt0) REVERT: d 252 LYS cc_start: 0.8762 (ptpt) cc_final: 0.8320 (ptpt) REVERT: d 343 MET cc_start: 0.7763 (mmm) cc_final: 0.7338 (mmt) REVERT: d 352 MET cc_start: 0.8914 (mtp) cc_final: 0.8581 (ttm) REVERT: e 191 ASP cc_start: 0.8024 (OUTLIER) cc_final: 0.7772 (m-30) REVERT: e 252 LYS cc_start: 0.8704 (ptpt) cc_final: 0.8200 (ptpt) REVERT: f 21 ARG cc_start: 0.7582 (OUTLIER) cc_final: 0.6257 (mmp80) REVERT: f 102 THR cc_start: 0.9149 (OUTLIER) cc_final: 0.8790 (p) REVERT: f 104 ASP cc_start: 0.7897 (m-30) cc_final: 0.7633 (m-30) REVERT: f 252 LYS cc_start: 0.8812 (ptmm) cc_final: 0.8513 (ptmm) REVERT: f 320 GLN cc_start: 0.9214 (OUTLIER) cc_final: 0.8874 (mt0) REVERT: f 363 GLU cc_start: 0.7620 (mt-10) cc_final: 0.7203 (mt-10) REVERT: g 191 ASP cc_start: 0.8050 (OUTLIER) cc_final: 0.7786 (m-30) REVERT: g 320 GLN cc_start: 0.9220 (OUTLIER) cc_final: 0.8975 (mt0) REVERT: i 54 GLN cc_start: 0.8606 (OUTLIER) cc_final: 0.7973 (mt0) REVERT: i 81 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8702 (mt) REVERT: i 241 ASN cc_start: 0.8789 (m-40) cc_final: 0.8574 (m-40) REVERT: i 250 ASP cc_start: 0.7893 (OUTLIER) cc_final: 0.7653 (m-30) REVERT: i 320 GLN cc_start: 0.9112 (OUTLIER) cc_final: 0.8336 (mt0) REVERT: j 249 GLN cc_start: 0.8077 (OUTLIER) cc_final: 0.7606 (mp-120) REVERT: l 21 ARG cc_start: 0.8247 (OUTLIER) cc_final: 0.6964 (mmp80) REVERT: l 33 GLU cc_start: 0.7012 (mt-10) cc_final: 0.6757 (mm-30) REVERT: l 242 MET cc_start: 0.7869 (OUTLIER) cc_final: 0.7666 (mtt) REVERT: m 75 THR cc_start: 0.9061 (OUTLIER) cc_final: 0.8818 (p) REVERT: m 79 MET cc_start: 0.8488 (ttp) cc_final: 0.8245 (ttp) REVERT: m 191 ASP cc_start: 0.8389 (OUTLIER) cc_final: 0.8076 (m-30) REVERT: m 193 ASP cc_start: 0.7325 (t0) cc_final: 0.7024 (t70) REVERT: m 252 LYS cc_start: 0.8452 (ptpt) cc_final: 0.8181 (ptmm) REVERT: n 51 GLN cc_start: 0.7722 (OUTLIER) cc_final: 0.7314 (tt0) REVERT: n 75 THR cc_start: 0.8660 (OUTLIER) cc_final: 0.8425 (p) REVERT: o 88 MET cc_start: 0.8454 (mmm) cc_final: 0.8123 (mmm) REVERT: o 267 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7951 (mm-30) REVERT: p 21 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.7915 (mmp80) REVERT: p 267 GLU cc_start: 0.8233 (mm-30) cc_final: 0.8032 (mm-30) REVERT: q 54 GLN cc_start: 0.8653 (OUTLIER) cc_final: 0.8104 (mt0) REVERT: r 53 THR cc_start: 0.9281 (OUTLIER) cc_final: 0.9048 (p) REVERT: r 267 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7662 (mm-30) REVERT: s 264 MET cc_start: 0.8666 (OUTLIER) cc_final: 0.8420 (mtp) REVERT: s 267 GLU cc_start: 0.7908 (OUTLIER) cc_final: 0.7502 (mp0) REVERT: t 82 LYS cc_start: 0.8724 (OUTLIER) cc_final: 0.8456 (mtmm) REVERT: t 346 MET cc_start: 0.8934 (mtt) cc_final: 0.8649 (mtt) REVERT: u 54 GLN cc_start: 0.8594 (OUTLIER) cc_final: 0.8004 (mt0) REVERT: u 79 MET cc_start: 0.8302 (ttp) cc_final: 0.8016 (ttp) REVERT: u 99 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.8275 (pp30) REVERT: u 250 ASP cc_start: 0.8023 (OUTLIER) cc_final: 0.7476 (m-30) REVERT: u 346 MET cc_start: 0.8770 (mtt) cc_final: 0.8520 (mtm) REVERT: v 245 ASN cc_start: 0.8167 (OUTLIER) cc_final: 0.7887 (p0) REVERT: v 267 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7560 (mp0) REVERT: w 252 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8533 (ptmm) REVERT: w 320 GLN cc_start: 0.8990 (OUTLIER) cc_final: 0.8480 (mt0) REVERT: x 242 MET cc_start: 0.7787 (OUTLIER) cc_final: 0.7384 (mtt) REVERT: x 250 ASP cc_start: 0.8239 (OUTLIER) cc_final: 0.7984 (m-30) REVERT: x 343 MET cc_start: 0.7327 (tpp) cc_final: 0.7104 (tpt) REVERT: x 346 MET cc_start: 0.9014 (mtt) cc_final: 0.8686 (mtm) REVERT: y 79 MET cc_start: 0.8459 (ttm) cc_final: 0.8229 (ttp) REVERT: y 320 GLN cc_start: 0.9006 (OUTLIER) cc_final: 0.8547 (mt0) outliers start: 485 outliers final: 368 residues processed: 1781 average time/residue: 1.9198 time to fit residues: 4551.2851 Evaluate side-chains 1819 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 425 poor density : 1394 time to evaluate : 8.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 142 ASN Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain A residue 145 SER Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 145 SER Chi-restraints excluded: chain B residue 214 ASN Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 89 SER Chi-restraints excluded: chain G residue 93 SER Chi-restraints excluded: chain G residue 109 VAL Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 109 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 93 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 93 SER Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 109 VAL Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 93 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 109 VAL Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 93 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 93 SER Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 219 MET Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 93 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 161 LEU Chi-restraints excluded: chain O residue 219 MET Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 89 SER Chi-restraints excluded: chain P residue 93 SER Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 63 GLN Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 103 SER Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 93 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 219 MET Chi-restraints excluded: chain S residue 46 VAL Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 93 SER Chi-restraints excluded: chain S residue 103 SER Chi-restraints excluded: chain S residue 109 VAL Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 46 VAL Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 93 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 142 ASN Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 93 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 103 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 141 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 46 VAL Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 89 SER Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 103 SER Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain X residue 32 GLN Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 109 VAL Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 179 ARG Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 104 ASP Chi-restraints excluded: chain a residue 110 MET Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 217 ASP Chi-restraints excluded: chain b residue 245 ASN Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 217 ASP Chi-restraints excluded: chain c residue 250 ASP Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain c residue 344 ASP Chi-restraints excluded: chain d residue 21 ARG Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 217 ASP Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain d residue 344 ASP Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 191 ASP Chi-restraints excluded: chain e residue 264 MET Chi-restraints excluded: chain e residue 344 ASP Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 102 THR Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 191 ASP Chi-restraints excluded: chain g residue 217 ASP Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 264 MET Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 191 ASP Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 264 MET Chi-restraints excluded: chain i residue 320 GLN Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 264 MET Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 75 THR Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 242 MET Chi-restraints excluded: chain m residue 75 THR Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 90 THR Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 46 ASP Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 75 THR Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 129 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 191 ASP Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 75 THR Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain q residue 281 SER Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 53 THR Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 110 MET Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 264 MET Chi-restraints excluded: chain s residue 267 GLU Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain t residue 82 LYS Chi-restraints excluded: chain t residue 102 THR Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 242 MET Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 99 GLN Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 129 VAL Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 239 ILE Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 196 MET Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain v residue 344 ASP Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 53 THR Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 90 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 239 ILE Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 320 GLN Chi-restraints excluded: chain x residue 75 THR Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 242 MET Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain y residue 35 SER Chi-restraints excluded: chain y residue 102 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 320 GLN Chi-restraints excluded: chain y residue 344 ASP Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 790 optimal weight: 0.8980 chunk 510 optimal weight: 2.9990 chunk 763 optimal weight: 2.9990 chunk 384 optimal weight: 0.8980 chunk 251 optimal weight: 3.9990 chunk 247 optimal weight: 1.9990 chunk 812 optimal weight: 3.9990 chunk 870 optimal weight: 0.9980 chunk 631 optimal weight: 4.9990 chunk 119 optimal weight: 1.9990 chunk 1004 optimal weight: 2.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN E 38 GLN F 217 GLN L 217 GLN ** V 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 80 GLN ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 GLN e 161 ASN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN h 80 GLN i 277 GLN n 80 GLN n 241 ASN ** n 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 279 ASN q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 54 GLN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 moved from start: 0.2263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 100464 Z= 0.295 Angle : 0.533 10.429 136292 Z= 0.276 Chirality : 0.046 0.235 16068 Planarity : 0.003 0.050 18200 Dihedral : 5.604 59.734 14384 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.03 % Favored : 96.97 % Rotamer: Outliers : 4.33 % Allowed : 20.32 % Favored : 75.35 % 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: -0.63 (0.07), residues: 13156 helix: 1.20 (0.11), residues: 2366 sheet: -0.66 (0.08), residues: 4290 loop : -0.78 (0.08), residues: 6500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP Z 24 HIS 0.003 0.001 HIS N 162 PHE 0.014 0.001 PHE V 225 TYR 0.018 0.001 TYR L 112 ARG 0.014 0.000 ARG l 224 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1872 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 1401 time to evaluate : 8.894 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: A 78 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8811 (tp) REVERT: A 142 ASN cc_start: 0.8627 (OUTLIER) cc_final: 0.8262 (p0) REVERT: B 63 GLN cc_start: 0.8869 (OUTLIER) cc_final: 0.8144 (mt0) REVERT: B 78 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8399 (tp) REVERT: B 121 ARG cc_start: 0.8266 (ptp90) cc_final: 0.7834 (ptm-80) REVERT: C 78 LEU cc_start: 0.9115 (OUTLIER) cc_final: 0.8352 (tp) REVERT: C 121 ARG cc_start: 0.8073 (ptp90) cc_final: 0.7835 (ptp90) REVERT: C 125 GLU cc_start: 0.8170 (tt0) cc_final: 0.7904 (tt0) REVERT: C 232 MET cc_start: 0.8049 (mtp) cc_final: 0.7727 (mtm) REVERT: D 143 THR cc_start: 0.8722 (OUTLIER) cc_final: 0.8361 (t) REVERT: E 67 GLU cc_start: 0.8328 (mt-10) cc_final: 0.8106 (mt-10) REVERT: E 78 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8686 (tp) REVERT: E 145 SER cc_start: 0.8952 (OUTLIER) cc_final: 0.8727 (p) REVERT: E 215 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8261 (mt-10) REVERT: F 32 GLN cc_start: 0.8105 (OUTLIER) cc_final: 0.7742 (mm-40) REVERT: F 111 ARG cc_start: 0.8206 (tpp80) cc_final: 0.7968 (tpp80) REVERT: F 215 GLU cc_start: 0.8486 (mt-10) cc_final: 0.8093 (mt-10) REVERT: G 67 GLU cc_start: 0.8332 (mt-10) cc_final: 0.8045 (mt-10) REVERT: G 78 LEU cc_start: 0.9057 (OUTLIER) cc_final: 0.8617 (tp) REVERT: G 142 ASN cc_start: 0.8778 (OUTLIER) cc_final: 0.8217 (p0) REVERT: H 78 LEU cc_start: 0.9041 (OUTLIER) cc_final: 0.8759 (tp) REVERT: J 121 ARG cc_start: 0.8147 (ptm160) cc_final: 0.7767 (ptm-80) REVERT: K 63 GLN cc_start: 0.8645 (OUTLIER) cc_final: 0.8301 (mm-40) REVERT: K 111 ARG cc_start: 0.8123 (ttp80) cc_final: 0.7787 (mmm-85) REVERT: K 142 ASN cc_start: 0.8497 (OUTLIER) cc_final: 0.8160 (p0) REVERT: M 111 ARG cc_start: 0.8079 (ttm170) cc_final: 0.7809 (mmm-85) REVERT: M 131 SER cc_start: 0.8707 (OUTLIER) cc_final: 0.8425 (m) REVERT: M 166 GLU cc_start: 0.7644 (tt0) cc_final: 0.7409 (tt0) REVERT: N 65 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8621 (mp) REVERT: N 111 ARG cc_start: 0.8140 (mtm-85) cc_final: 0.7843 (mtm-85) REVERT: N 121 ARG cc_start: 0.8090 (ptm160) cc_final: 0.7654 (ptm-80) REVERT: O 63 GLN cc_start: 0.8660 (OUTLIER) cc_final: 0.8109 (mt0) REVERT: O 84 GLU cc_start: 0.7326 (mp0) cc_final: 0.6718 (mp0) REVERT: O 111 ARG cc_start: 0.8122 (tpp80) cc_final: 0.7885 (mmm-85) REVERT: O 161 LEU cc_start: 0.9345 (OUTLIER) cc_final: 0.8939 (mt) REVERT: P 72 ARG cc_start: 0.8925 (OUTLIER) cc_final: 0.8373 (mtt-85) REVERT: Q 63 GLN cc_start: 0.8591 (OUTLIER) cc_final: 0.8205 (mm-40) REVERT: R 215 GLU cc_start: 0.8355 (mt-10) cc_final: 0.8115 (mt-10) REVERT: S 67 GLU cc_start: 0.8282 (mt-10) cc_final: 0.7963 (mt-10) REVERT: S 121 ARG cc_start: 0.7744 (ttm-80) cc_final: 0.7203 (mtp85) REVERT: T 111 ARG cc_start: 0.8056 (mmm-85) cc_final: 0.7592 (mtm-85) REVERT: T 142 ASN cc_start: 0.8531 (OUTLIER) cc_final: 0.8012 (p0) REVERT: U 111 ARG cc_start: 0.8043 (ttm170) cc_final: 0.7821 (mmm-85) REVERT: U 142 ASN cc_start: 0.8503 (p0) cc_final: 0.8154 (p0) REVERT: U 161 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8693 (mt) REVERT: U 215 GLU cc_start: 0.7930 (mt-10) cc_final: 0.7674 (mt-10) REVERT: V 116 LEU cc_start: 0.8945 (mp) cc_final: 0.8618 (mt) REVERT: V 215 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7907 (mt-10) REVERT: X 153 ASP cc_start: 0.8101 (p0) cc_final: 0.7690 (p0) REVERT: Z 179 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.7091 (mtm180) REVERT: a 82 LYS cc_start: 0.8814 (mttt) cc_final: 0.8572 (mttm) REVERT: a 104 ASP cc_start: 0.8043 (OUTLIER) cc_final: 0.7807 (m-30) REVERT: a 250 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7806 (m-30) REVERT: a 320 GLN cc_start: 0.9170 (OUTLIER) cc_final: 0.8766 (mt0) REVERT: b 54 GLN cc_start: 0.8335 (mt0) cc_final: 0.8132 (mt0) REVERT: b 185 ILE cc_start: 0.8513 (OUTLIER) cc_final: 0.8274 (tp) REVERT: c 250 ASP cc_start: 0.8193 (OUTLIER) cc_final: 0.7776 (m-30) REVERT: c 352 MET cc_start: 0.8594 (mtp) cc_final: 0.8222 (mtm) REVERT: d 65 MET cc_start: 0.8833 (ttp) cc_final: 0.8378 (tmm) REVERT: d 80 GLN cc_start: 0.8882 (mt0) cc_final: 0.8423 (mt0) REVERT: d 252 LYS cc_start: 0.8750 (ptpt) cc_final: 0.8336 (ptpt) REVERT: d 343 MET cc_start: 0.7745 (mmm) cc_final: 0.7312 (mmt) REVERT: d 352 MET cc_start: 0.8938 (mtp) cc_final: 0.8587 (ttm) REVERT: e 252 LYS cc_start: 0.8697 (ptpt) cc_final: 0.8190 (ptpt) REVERT: f 21 ARG cc_start: 0.7580 (OUTLIER) cc_final: 0.6148 (mmp80) REVERT: f 102 THR cc_start: 0.9148 (OUTLIER) cc_final: 0.8786 (p) REVERT: f 104 ASP cc_start: 0.7894 (m-30) cc_final: 0.7642 (m-30) REVERT: f 320 GLN cc_start: 0.9205 (OUTLIER) cc_final: 0.8912 (mt0) REVERT: f 363 GLU cc_start: 0.7573 (mt-10) cc_final: 0.7205 (mt-10) REVERT: g 191 ASP cc_start: 0.8071 (OUTLIER) cc_final: 0.7812 (m-30) REVERT: g 320 GLN cc_start: 0.9224 (OUTLIER) cc_final: 0.8998 (mt0) REVERT: h 320 GLN cc_start: 0.8984 (OUTLIER) cc_final: 0.8685 (mt0) REVERT: i 54 GLN cc_start: 0.8617 (OUTLIER) cc_final: 0.7944 (mt0) REVERT: i 81 LEU cc_start: 0.9158 (OUTLIER) cc_final: 0.8727 (mt) REVERT: i 241 ASN cc_start: 0.8798 (m-40) cc_final: 0.8569 (m-40) REVERT: i 250 ASP cc_start: 0.7886 (OUTLIER) cc_final: 0.7641 (m-30) REVERT: i 320 GLN cc_start: 0.9176 (OUTLIER) cc_final: 0.8418 (mt0) REVERT: j 81 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8753 (mt) REVERT: j 249 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7393 (mp-120) REVERT: l 21 ARG cc_start: 0.8203 (OUTLIER) cc_final: 0.7734 (mmp-170) REVERT: l 33 GLU cc_start: 0.7003 (mt-10) cc_final: 0.6740 (mm-30) REVERT: l 242 MET cc_start: 0.7746 (OUTLIER) cc_final: 0.7418 (mtt) REVERT: m 79 MET cc_start: 0.8442 (ttp) cc_final: 0.8218 (ttp) REVERT: m 127 LYS cc_start: 0.9135 (OUTLIER) cc_final: 0.8754 (mttp) REVERT: m 191 ASP cc_start: 0.8394 (OUTLIER) cc_final: 0.8079 (m-30) REVERT: m 252 LYS cc_start: 0.8443 (ptpt) cc_final: 0.8175 (ptmm) REVERT: n 51 GLN cc_start: 0.7721 (OUTLIER) cc_final: 0.7303 (tt0) REVERT: o 88 MET cc_start: 0.8441 (mmm) cc_final: 0.8184 (mmm) REVERT: o 267 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7944 (mm-30) REVERT: p 21 ARG cc_start: 0.8279 (OUTLIER) cc_final: 0.7831 (mmp80) REVERT: p 243 GLU cc_start: 0.8208 (mm-30) cc_final: 0.7981 (tp30) REVERT: p 267 GLU cc_start: 0.8231 (mm-30) cc_final: 0.8030 (mm-30) REVERT: q 54 GLN cc_start: 0.8647 (OUTLIER) cc_final: 0.8091 (mt0) REVERT: r 53 THR cc_start: 0.9276 (OUTLIER) cc_final: 0.9046 (p) REVERT: s 267 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7489 (mp0) REVERT: t 51 GLN cc_start: 0.7877 (mp10) cc_final: 0.7638 (mt0) REVERT: t 54 GLN cc_start: 0.8634 (OUTLIER) cc_final: 0.8413 (mm-40) REVERT: t 82 LYS cc_start: 0.8700 (OUTLIER) cc_final: 0.8426 (mtmm) REVERT: t 99 GLN cc_start: 0.8782 (OUTLIER) cc_final: 0.8556 (pp30) REVERT: t 346 MET cc_start: 0.8936 (mtt) cc_final: 0.8649 (mtt) REVERT: u 54 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.7995 (mt0) REVERT: u 79 MET cc_start: 0.8294 (ttp) cc_final: 0.8076 (ttp) REVERT: u 250 ASP cc_start: 0.8015 (OUTLIER) cc_final: 0.7468 (m-30) REVERT: u 346 MET cc_start: 0.8768 (mtt) cc_final: 0.8520 (mtm) REVERT: v 245 ASN cc_start: 0.8160 (OUTLIER) cc_final: 0.7872 (p0) REVERT: v 267 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7588 (mp0) REVERT: w 320 GLN cc_start: 0.8996 (OUTLIER) cc_final: 0.8451 (mt0) REVERT: x 250 ASP cc_start: 0.8248 (OUTLIER) cc_final: 0.7962 (m-30) REVERT: x 343 MET cc_start: 0.7312 (tpp) cc_final: 0.7079 (tpt) REVERT: x 346 MET cc_start: 0.9018 (mtt) cc_final: 0.8703 (mtm) REVERT: y 79 MET cc_start: 0.8470 (ttm) cc_final: 0.8238 (ttp) REVERT: y 320 GLN cc_start: 0.9006 (OUTLIER) cc_final: 0.8552 (mt0) outliers start: 471 outliers final: 378 residues processed: 1761 average time/residue: 1.9273 time to fit residues: 4522.8703 Evaluate side-chains 1829 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 436 poor density : 1393 time to evaluate : 8.668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 142 ASN Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain A residue 145 SER Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 214 ASN Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 124 MET Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 143 THR Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 135 LYS Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 109 VAL Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 89 SER Chi-restraints excluded: chain G residue 109 VAL Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 109 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 93 SER Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 93 SER Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 109 VAL Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 93 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 109 VAL Chi-restraints excluded: chain L residue 116 LEU Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 93 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 65 LEU Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 93 SER Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 219 MET Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 93 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 141 SER Chi-restraints excluded: chain O residue 161 LEU Chi-restraints excluded: chain O residue 219 MET Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 63 GLN Chi-restraints excluded: chain P residue 65 LEU Chi-restraints excluded: chain P residue 72 ARG Chi-restraints excluded: chain P residue 89 SER Chi-restraints excluded: chain P residue 93 SER Chi-restraints excluded: chain P residue 109 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 63 GLN Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 103 SER Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 93 SER Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 219 MET Chi-restraints excluded: chain S residue 46 VAL Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 93 SER Chi-restraints excluded: chain S residue 103 SER Chi-restraints excluded: chain S residue 109 VAL Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 46 VAL Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 93 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 142 ASN Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 93 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 101 LYS Chi-restraints excluded: chain U residue 103 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 143 THR Chi-restraints excluded: chain U residue 145 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 141 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 46 VAL Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 89 SER Chi-restraints excluded: chain W residue 93 SER Chi-restraints excluded: chain W residue 103 SER Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 103 SER Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 109 VAL Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 179 ARG Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 102 THR Chi-restraints excluded: chain a residue 104 ASP Chi-restraints excluded: chain a residue 110 MET Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 245 ASN Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain b residue 358 LEU Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 217 ASP Chi-restraints excluded: chain c residue 250 ASP Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain c residue 344 ASP Chi-restraints excluded: chain d residue 21 ARG Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain d residue 344 ASP Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 102 THR Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 264 MET Chi-restraints excluded: chain e residue 344 ASP Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 191 ASP Chi-restraints excluded: chain g residue 217 ASP Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 217 ASP Chi-restraints excluded: chain h residue 264 MET Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 191 ASP Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 264 MET Chi-restraints excluded: chain i residue 320 GLN Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 81 LEU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 196 MET Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 264 MET Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 220 THR Chi-restraints excluded: chain l residue 242 MET Chi-restraints excluded: chain l residue 343 MET Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 90 THR Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 127 LYS Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 46 ASP Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 129 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 129 VAL Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 191 ASP Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain o residue 281 SER Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 141 ILE Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 245 ASN Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 35 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain q residue 281 SER Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 53 THR Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 110 MET Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 267 GLU Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain s residue 344 ASP Chi-restraints excluded: chain t residue 54 GLN Chi-restraints excluded: chain t residue 82 LYS Chi-restraints excluded: chain t residue 99 GLN Chi-restraints excluded: chain t residue 102 THR Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 236 LEU Chi-restraints excluded: chain t residue 239 ILE Chi-restraints excluded: chain t residue 242 MET Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 129 VAL Chi-restraints excluded: chain u residue 157 VAL Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 185 ILE Chi-restraints excluded: chain v residue 196 MET Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain v residue 344 ASP Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 53 THR Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 75 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 239 ILE Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 320 GLN Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 220 THR Chi-restraints excluded: chain x residue 242 MET Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain y residue 35 SER Chi-restraints excluded: chain y residue 102 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 320 GLN Chi-restraints excluded: chain y residue 344 ASP Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 184 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 1162 optimal weight: 2.9990 chunk 1224 optimal weight: 4.9990 chunk 1117 optimal weight: 0.7980 chunk 1190 optimal weight: 0.6980 chunk 716 optimal weight: 2.9990 chunk 518 optimal weight: 2.9990 chunk 935 optimal weight: 0.8980 chunk 365 optimal weight: 0.9980 chunk 1076 optimal weight: 3.9990 chunk 1126 optimal weight: 0.8980 chunk 1186 optimal weight: 0.8980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 217 GLN E 38 GLN F 217 GLN ** V 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 218 ASN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 80 GLN ** c 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 54 GLN ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN h 80 GLN i 277 GLN n 80 GLN n 241 ASN n 279 ASN q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 54 GLN ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8438 moved from start: 0.2310 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 100464 Z= 0.204 Angle : 0.495 10.572 136292 Z= 0.257 Chirality : 0.045 0.218 16068 Planarity : 0.003 0.055 18200 Dihedral : 5.188 59.868 14380 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.83 % Favored : 97.17 % Rotamer: Outliers : 3.90 % Allowed : 20.94 % Favored : 75.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.43 (0.07), residues: 13156 helix: 1.68 (0.11), residues: 2210 sheet: -0.62 (0.08), residues: 4186 loop : -0.66 (0.08), residues: 6760 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP Z 24 HIS 0.002 0.000 HIS I 162 PHE 0.013 0.001 PHE V 225 TYR 0.016 0.001 TYR W 112 ARG 0.014 0.000 ARG p 224 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1880 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 1456 time to evaluate : 8.801 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: A 78 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8789 (tp) REVERT: A 142 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8263 (p0) REVERT: B 63 GLN cc_start: 0.8857 (OUTLIER) cc_final: 0.8130 (mt0) REVERT: B 121 ARG cc_start: 0.8256 (ptp90) cc_final: 0.7820 (ptm-80) REVERT: C 69 ARG cc_start: 0.8575 (ptt90) cc_final: 0.8319 (ptm-80) REVERT: C 78 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8594 (tp) REVERT: C 121 ARG cc_start: 0.8056 (ptp90) cc_final: 0.7443 (ptp90) REVERT: C 125 GLU cc_start: 0.8154 (tt0) cc_final: 0.7921 (tt0) REVERT: C 232 MET cc_start: 0.8001 (mtp) cc_final: 0.7676 (mtm) REVERT: D 143 THR cc_start: 0.8636 (p) cc_final: 0.8360 (t) REVERT: E 78 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8669 (tp) REVERT: E 145 SER cc_start: 0.8934 (OUTLIER) cc_final: 0.8727 (p) REVERT: E 215 GLU cc_start: 0.8487 (mt-10) cc_final: 0.8238 (mt-10) REVERT: F 145 SER cc_start: 0.8472 (OUTLIER) cc_final: 0.8170 (p) REVERT: F 215 GLU cc_start: 0.8436 (mt-10) cc_final: 0.8036 (mt-10) REVERT: G 67 GLU cc_start: 0.8276 (mt-10) cc_final: 0.7966 (mt-10) REVERT: G 78 LEU cc_start: 0.9007 (OUTLIER) cc_final: 0.8590 (tp) REVERT: G 121 ARG cc_start: 0.7854 (ttp-110) cc_final: 0.7605 (ttm-80) REVERT: G 142 ASN cc_start: 0.8775 (OUTLIER) cc_final: 0.8206 (p0) REVERT: G 143 THR cc_start: 0.8589 (OUTLIER) cc_final: 0.8295 (t) REVERT: J 111 ARG cc_start: 0.8206 (ttp80) cc_final: 0.7937 (mtm-85) REVERT: J 121 ARG cc_start: 0.8136 (ptm160) cc_final: 0.7862 (ptm160) REVERT: K 63 GLN cc_start: 0.8615 (OUTLIER) cc_final: 0.8193 (mm-40) REVERT: K 111 ARG cc_start: 0.8076 (ttp80) cc_final: 0.7866 (mmm-85) REVERT: K 142 ASN cc_start: 0.8487 (OUTLIER) cc_final: 0.8147 (p0) REVERT: L 131 SER cc_start: 0.8889 (OUTLIER) cc_final: 0.8601 (m) REVERT: M 111 ARG cc_start: 0.8067 (ttm170) cc_final: 0.7758 (mmm-85) REVERT: M 131 SER cc_start: 0.8692 (OUTLIER) cc_final: 0.8381 (m) REVERT: M 166 GLU cc_start: 0.7635 (tt0) cc_final: 0.7397 (tt0) REVERT: N 121 ARG cc_start: 0.8095 (ptm160) cc_final: 0.7703 (ptm-80) REVERT: O 63 GLN cc_start: 0.8699 (OUTLIER) cc_final: 0.8179 (mt0) REVERT: O 84 GLU cc_start: 0.7354 (mp0) cc_final: 0.6753 (mp0) REVERT: O 111 ARG cc_start: 0.8077 (tpp80) cc_final: 0.7875 (mmm-85) REVERT: O 121 ARG cc_start: 0.7920 (ptp90) cc_final: 0.7630 (mtp85) REVERT: O 161 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8936 (mt) REVERT: Q 63 GLN cc_start: 0.8583 (OUTLIER) cc_final: 0.8218 (mm-40) REVERT: Q 131 SER cc_start: 0.8927 (OUTLIER) cc_final: 0.8569 (m) REVERT: R 215 GLU cc_start: 0.8346 (mt-10) cc_final: 0.8094 (mt-10) REVERT: S 67 GLU cc_start: 0.8282 (mt-10) cc_final: 0.7954 (mt-10) REVERT: T 111 ARG cc_start: 0.8043 (mmm-85) cc_final: 0.7578 (mtm-85) REVERT: T 142 ASN cc_start: 0.8517 (OUTLIER) cc_final: 0.7980 (p0) REVERT: U 111 ARG cc_start: 0.8030 (ttm170) cc_final: 0.7823 (mmm-85) REVERT: U 142 ASN cc_start: 0.8509 (p0) cc_final: 0.8159 (p0) REVERT: U 161 LEU cc_start: 0.9173 (OUTLIER) cc_final: 0.8748 (mt) REVERT: U 215 GLU cc_start: 0.7918 (mt-10) cc_final: 0.7660 (mt-10) REVERT: V 116 LEU cc_start: 0.8936 (mp) cc_final: 0.8615 (mt) REVERT: V 215 GLU cc_start: 0.8118 (mt-10) cc_final: 0.7902 (mt-10) REVERT: X 153 ASP cc_start: 0.8082 (p0) cc_final: 0.7656 (p0) REVERT: Z 179 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7086 (mtm180) REVERT: a 82 LYS cc_start: 0.8782 (mttt) cc_final: 0.8531 (mttm) REVERT: a 104 ASP cc_start: 0.8038 (OUTLIER) cc_final: 0.7715 (m-30) REVERT: a 250 ASP cc_start: 0.8070 (OUTLIER) cc_final: 0.7773 (m-30) REVERT: a 252 LYS cc_start: 0.8799 (ptpp) cc_final: 0.8465 (ptmm) REVERT: a 320 GLN cc_start: 0.9147 (OUTLIER) cc_final: 0.8757 (mt0) REVERT: b 185 ILE cc_start: 0.8472 (OUTLIER) cc_final: 0.8248 (tp) REVERT: c 250 ASP cc_start: 0.8172 (OUTLIER) cc_final: 0.7771 (m-30) REVERT: c 352 MET cc_start: 0.8601 (mtp) cc_final: 0.8234 (mtm) REVERT: d 65 MET cc_start: 0.8784 (ttp) cc_final: 0.8355 (tmm) REVERT: d 80 GLN cc_start: 0.8909 (mt0) cc_final: 0.8472 (mt0) REVERT: d 252 LYS cc_start: 0.8718 (ptpt) cc_final: 0.8305 (ptpt) REVERT: d 343 MET cc_start: 0.7810 (mmm) cc_final: 0.7392 (mmt) REVERT: d 352 MET cc_start: 0.8870 (mtp) cc_final: 0.8518 (mtm) REVERT: e 90 THR cc_start: 0.8760 (p) cc_final: 0.8466 (p) REVERT: e 252 LYS cc_start: 0.8673 (ptpt) cc_final: 0.8199 (ptpt) REVERT: f 21 ARG cc_start: 0.7593 (OUTLIER) cc_final: 0.6087 (mmp80) REVERT: f 88 MET cc_start: 0.8715 (mmt) cc_final: 0.8511 (tpp) REVERT: f 102 THR cc_start: 0.9202 (OUTLIER) cc_final: 0.8769 (p) REVERT: f 104 ASP cc_start: 0.7880 (m-30) cc_final: 0.7630 (m-30) REVERT: f 320 GLN cc_start: 0.9187 (OUTLIER) cc_final: 0.8904 (mt0) REVERT: g 191 ASP cc_start: 0.8096 (OUTLIER) cc_final: 0.7830 (m-30) REVERT: g 320 GLN cc_start: 0.9212 (OUTLIER) cc_final: 0.8979 (mt0) REVERT: h 320 GLN cc_start: 0.8976 (OUTLIER) cc_final: 0.8606 (mt0) REVERT: i 54 GLN cc_start: 0.8584 (OUTLIER) cc_final: 0.7899 (mt0) REVERT: i 81 LEU cc_start: 0.9134 (OUTLIER) cc_final: 0.8751 (mt) REVERT: i 224 ARG cc_start: 0.7670 (mtm110) cc_final: 0.7100 (ttm170) REVERT: i 250 ASP cc_start: 0.7863 (OUTLIER) cc_final: 0.7636 (m-30) REVERT: i 252 LYS cc_start: 0.8769 (ptpp) cc_final: 0.8382 (ptmm) REVERT: i 320 GLN cc_start: 0.9162 (OUTLIER) cc_final: 0.8404 (mt0) REVERT: j 208 ARG cc_start: 0.7519 (mmm160) cc_final: 0.7254 (mmt180) REVERT: j 249 GLN cc_start: 0.8067 (OUTLIER) cc_final: 0.7373 (mp-120) REVERT: j 346 MET cc_start: 0.8841 (mtt) cc_final: 0.8626 (mtt) REVERT: l 21 ARG cc_start: 0.8174 (OUTLIER) cc_final: 0.6839 (mmp80) REVERT: l 33 GLU cc_start: 0.6998 (mt-10) cc_final: 0.6734 (mm-30) REVERT: l 242 MET cc_start: 0.7747 (OUTLIER) cc_final: 0.7409 (mtt) REVERT: m 127 LYS cc_start: 0.9083 (OUTLIER) cc_final: 0.8628 (mttp) REVERT: m 191 ASP cc_start: 0.8392 (OUTLIER) cc_final: 0.8092 (m-30) REVERT: m 252 LYS cc_start: 0.8442 (ptpt) cc_final: 0.8178 (ptmm) REVERT: n 51 GLN cc_start: 0.7648 (OUTLIER) cc_final: 0.7206 (tt0) REVERT: o 88 MET cc_start: 0.8397 (mmm) cc_final: 0.8003 (mmm) REVERT: o 267 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7904 (mm-30) REVERT: p 21 ARG cc_start: 0.8245 (OUTLIER) cc_final: 0.7728 (mmp80) REVERT: p 243 GLU cc_start: 0.8229 (mm-30) cc_final: 0.8011 (tp30) REVERT: q 54 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.8068 (mt0) REVERT: q 88 MET cc_start: 0.8088 (tpp) cc_final: 0.7348 (mpp) REVERT: q 346 MET cc_start: 0.9190 (mtt) cc_final: 0.8980 (mtm) REVERT: r 53 THR cc_start: 0.9242 (OUTLIER) cc_final: 0.9014 (p) REVERT: s 267 GLU cc_start: 0.7918 (OUTLIER) cc_final: 0.7518 (mp0) REVERT: t 82 LYS cc_start: 0.8693 (OUTLIER) cc_final: 0.8418 (mtmm) REVERT: t 99 GLN cc_start: 0.8769 (OUTLIER) cc_final: 0.8523 (pp30) REVERT: t 346 MET cc_start: 0.8990 (mtt) cc_final: 0.8712 (mtt) REVERT: u 54 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.7968 (mt0) REVERT: u 79 MET cc_start: 0.8362 (ttp) cc_final: 0.8065 (ttp) REVERT: u 250 ASP cc_start: 0.7964 (OUTLIER) cc_final: 0.7418 (m-30) REVERT: u 343 MET cc_start: 0.6975 (tpp) cc_final: 0.6734 (mmt) REVERT: u 346 MET cc_start: 0.8769 (mtt) cc_final: 0.8512 (mtm) REVERT: v 245 ASN cc_start: 0.8132 (OUTLIER) cc_final: 0.7888 (p0) REVERT: v 267 GLU cc_start: 0.7964 (mm-30) cc_final: 0.7556 (mp0) REVERT: w 320 GLN cc_start: 0.8981 (OUTLIER) cc_final: 0.8499 (mt0) REVERT: x 250 ASP cc_start: 0.8220 (OUTLIER) cc_final: 0.7772 (m-30) REVERT: x 343 MET cc_start: 0.7279 (tpp) cc_final: 0.7045 (tpt) REVERT: x 346 MET cc_start: 0.9023 (mtt) cc_final: 0.8705 (mtm) REVERT: y 79 MET cc_start: 0.8454 (ttm) cc_final: 0.8220 (ttp) REVERT: y 104 ASP cc_start: 0.7523 (m-30) cc_final: 0.7285 (m-30) REVERT: y 264 MET cc_start: 0.8905 (OUTLIER) cc_final: 0.8676 (mtm) outliers start: 424 outliers final: 322 residues processed: 1771 average time/residue: 1.9391 time to fit residues: 4581.9995 Evaluate side-chains 1780 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 376 poor density : 1404 time to evaluate : 8.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 142 ASN Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 135 LYS Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain E residue 145 SER Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 109 VAL Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 89 SER Chi-restraints excluded: chain G residue 93 SER Chi-restraints excluded: chain G residue 109 VAL Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 109 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 93 SER Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 93 SER Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 93 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 109 VAL Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain K residue 214 ASN Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 93 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 93 SER Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 109 VAL Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 161 LEU Chi-restraints excluded: chain O residue 219 MET Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 89 SER Chi-restraints excluded: chain P residue 93 SER Chi-restraints excluded: chain P residue 109 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 63 GLN Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 93 SER Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 219 MET Chi-restraints excluded: chain S residue 46 VAL Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 93 SER Chi-restraints excluded: chain S residue 103 SER Chi-restraints excluded: chain S residue 109 VAL Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain T residue 46 VAL Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 93 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 142 ASN Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 103 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 46 VAL Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 179 ARG Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 102 THR Chi-restraints excluded: chain a residue 104 ASP Chi-restraints excluded: chain a residue 110 MET Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 196 MET Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 27 SER Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 245 ASN Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 250 ASP Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain c residue 344 ASP Chi-restraints excluded: chain d residue 21 ARG Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain d residue 344 ASP Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 264 MET Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 191 ASP Chi-restraints excluded: chain g residue 217 ASP Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 264 MET Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 320 GLN Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 231 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 220 THR Chi-restraints excluded: chain l residue 242 MET Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 127 LYS Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 129 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 250 ASP Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 35 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain q residue 281 SER Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 250 ASP Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 110 MET Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 267 GLU Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain t residue 82 LYS Chi-restraints excluded: chain t residue 99 GLN Chi-restraints excluded: chain t residue 102 THR Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 239 ILE Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 129 VAL Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 196 MET Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain v residue 245 ASN Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 90 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 320 GLN Chi-restraints excluded: chain w residue 344 ASP Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 242 MET Chi-restraints excluded: chain x residue 245 ASN Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain x residue 344 ASP Chi-restraints excluded: chain y residue 35 SER Chi-restraints excluded: chain y residue 102 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 344 ASP Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 250 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 782 optimal weight: 0.1980 chunk 1259 optimal weight: 0.7980 chunk 768 optimal weight: 1.9990 chunk 597 optimal weight: 3.9990 chunk 875 optimal weight: 0.0980 chunk 1321 optimal weight: 5.9990 chunk 1215 optimal weight: 3.9990 chunk 1051 optimal weight: 4.9990 chunk 109 optimal weight: 2.9990 chunk 812 optimal weight: 4.9990 chunk 645 optimal weight: 1.9990 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 38 GLN F 217 GLN K 217 GLN P 172 ASN T 83 GLN W 38 GLN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 80 GLN e 54 GLN ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN h 80 GLN i 277 GLN m 279 ASN n 80 GLN n 241 ASN n 279 ASN q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 279 ASN r 54 GLN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8444 moved from start: 0.2331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 100464 Z= 0.235 Angle : 0.515 11.790 136292 Z= 0.267 Chirality : 0.045 0.217 16068 Planarity : 0.003 0.057 18200 Dihedral : 5.207 59.869 14379 Min Nonbonded Distance : 2.144 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 3.84 % Allowed : 21.08 % Favored : 75.08 % 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: -0.41 (0.07), residues: 13156 helix: 1.40 (0.11), residues: 2366 sheet: -0.51 (0.08), residues: 4290 loop : -0.65 (0.08), residues: 6500 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP Z 24 HIS 0.002 0.001 HIS Q 162 PHE 0.014 0.001 PHE V 225 TYR 0.018 0.001 TYR L 112 ARG 0.014 0.000 ARG p 224 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26312 Ramachandran restraints generated. 13156 Oldfield, 0 Emsley, 13156 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1814 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 1397 time to evaluate : 8.864 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: A 78 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8786 (tp) REVERT: A 142 ASN cc_start: 0.8609 (OUTLIER) cc_final: 0.8251 (p0) REVERT: B 63 GLN cc_start: 0.8854 (OUTLIER) cc_final: 0.8118 (mt0) REVERT: B 78 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8398 (tp) REVERT: B 121 ARG cc_start: 0.8252 (ptp90) cc_final: 0.7817 (ptm-80) REVERT: C 69 ARG cc_start: 0.8566 (ptt90) cc_final: 0.8309 (ptm-80) REVERT: C 78 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8337 (tp) REVERT: C 121 ARG cc_start: 0.8064 (ptp90) cc_final: 0.7826 (ptp90) REVERT: C 125 GLU cc_start: 0.8163 (tt0) cc_final: 0.7898 (tt0) REVERT: C 232 MET cc_start: 0.8012 (mtp) cc_final: 0.7689 (mtm) REVERT: D 28 LYS cc_start: 0.8627 (mtmm) cc_final: 0.8382 (ptpp) REVERT: D 143 THR cc_start: 0.8655 (OUTLIER) cc_final: 0.8357 (t) REVERT: E 67 GLU cc_start: 0.8310 (mt-10) cc_final: 0.8004 (mt-10) REVERT: E 78 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8679 (tp) REVERT: E 215 GLU cc_start: 0.8467 (mt-10) cc_final: 0.8224 (mt-10) REVERT: F 32 GLN cc_start: 0.8105 (OUTLIER) cc_final: 0.7774 (mm-40) REVERT: F 78 LEU cc_start: 0.9255 (OUTLIER) cc_final: 0.8869 (tp) REVERT: F 145 SER cc_start: 0.8497 (OUTLIER) cc_final: 0.8186 (p) REVERT: F 215 GLU cc_start: 0.8437 (mt-10) cc_final: 0.8028 (mt-10) REVERT: G 67 GLU cc_start: 0.8306 (mt-10) cc_final: 0.7960 (mt-10) REVERT: G 78 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8580 (tp) REVERT: G 142 ASN cc_start: 0.8762 (OUTLIER) cc_final: 0.8201 (p0) REVERT: G 143 THR cc_start: 0.8609 (OUTLIER) cc_final: 0.8305 (t) REVERT: G 232 MET cc_start: 0.8256 (mtp) cc_final: 0.7982 (mtm) REVERT: J 121 ARG cc_start: 0.8139 (ptm160) cc_final: 0.7865 (ptm160) REVERT: K 63 GLN cc_start: 0.8633 (OUTLIER) cc_final: 0.8307 (mm-40) REVERT: K 142 ASN cc_start: 0.8494 (OUTLIER) cc_final: 0.8158 (p0) REVERT: L 121 ARG cc_start: 0.8004 (ttp-110) cc_final: 0.7465 (mtp-110) REVERT: M 111 ARG cc_start: 0.7961 (ttm170) cc_final: 0.7647 (mmm-85) REVERT: M 116 LEU cc_start: 0.8909 (mt) cc_final: 0.8688 (mm) REVERT: M 131 SER cc_start: 0.8696 (OUTLIER) cc_final: 0.8391 (m) REVERT: M 166 GLU cc_start: 0.7645 (tt0) cc_final: 0.7405 (tt0) REVERT: N 121 ARG cc_start: 0.8096 (ptm160) cc_final: 0.7693 (ptm-80) REVERT: O 63 GLN cc_start: 0.8711 (OUTLIER) cc_final: 0.8184 (mt0) REVERT: O 84 GLU cc_start: 0.7376 (mp0) cc_final: 0.6771 (mp0) REVERT: O 111 ARG cc_start: 0.8077 (tpp80) cc_final: 0.7874 (mmm-85) REVERT: O 161 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.8915 (mt) REVERT: Q 63 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.8207 (mm-40) REVERT: R 215 GLU cc_start: 0.8324 (mt-10) cc_final: 0.8082 (mt-10) REVERT: S 67 GLU cc_start: 0.8285 (mt-10) cc_final: 0.7957 (mt-10) REVERT: T 111 ARG cc_start: 0.8042 (mmm-85) cc_final: 0.7502 (mtm-85) REVERT: T 142 ASN cc_start: 0.8494 (OUTLIER) cc_final: 0.7974 (p0) REVERT: U 111 ARG cc_start: 0.8031 (ttm170) cc_final: 0.7823 (mmm-85) REVERT: U 142 ASN cc_start: 0.8489 (p0) cc_final: 0.8139 (p0) REVERT: U 161 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8708 (mt) REVERT: U 215 GLU cc_start: 0.7927 (mt-10) cc_final: 0.7668 (mt-10) REVERT: V 116 LEU cc_start: 0.8935 (mp) cc_final: 0.8607 (mt) REVERT: V 215 GLU cc_start: 0.8110 (mt-10) cc_final: 0.7895 (mt-10) REVERT: X 153 ASP cc_start: 0.8086 (p0) cc_final: 0.7681 (p0) REVERT: Z 179 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.6946 (mtm180) REVERT: a 82 LYS cc_start: 0.8787 (mttt) cc_final: 0.8528 (mttm) REVERT: a 104 ASP cc_start: 0.8042 (OUTLIER) cc_final: 0.7718 (m-30) REVERT: a 123 MET cc_start: 0.8195 (tpp) cc_final: 0.7945 (mmt) REVERT: a 250 ASP cc_start: 0.8077 (OUTLIER) cc_final: 0.7798 (m-30) REVERT: a 320 GLN cc_start: 0.9153 (OUTLIER) cc_final: 0.8759 (mt0) REVERT: b 185 ILE cc_start: 0.8481 (OUTLIER) cc_final: 0.8256 (tp) REVERT: c 250 ASP cc_start: 0.8175 (OUTLIER) cc_final: 0.7795 (m-30) REVERT: c 352 MET cc_start: 0.8609 (mtp) cc_final: 0.8257 (mtm) REVERT: d 65 MET cc_start: 0.8748 (ttp) cc_final: 0.8311 (tmm) REVERT: d 80 GLN cc_start: 0.8910 (mt0) cc_final: 0.8467 (mt0) REVERT: d 252 LYS cc_start: 0.8738 (ptpt) cc_final: 0.8312 (ptpt) REVERT: d 343 MET cc_start: 0.7824 (mmm) cc_final: 0.7421 (mmt) REVERT: d 352 MET cc_start: 0.8898 (mtp) cc_final: 0.8508 (ttm) REVERT: e 252 LYS cc_start: 0.8693 (ptpt) cc_final: 0.8207 (ptpt) REVERT: f 21 ARG cc_start: 0.7560 (OUTLIER) cc_final: 0.6082 (mmp80) REVERT: f 102 THR cc_start: 0.9201 (OUTLIER) cc_final: 0.8776 (p) REVERT: f 104 ASP cc_start: 0.7906 (m-30) cc_final: 0.7652 (m-30) REVERT: f 320 GLN cc_start: 0.9193 (OUTLIER) cc_final: 0.8910 (mt0) REVERT: g 110 MET cc_start: 0.8148 (OUTLIER) cc_final: 0.7722 (ptp) REVERT: g 191 ASP cc_start: 0.8105 (OUTLIER) cc_final: 0.7838 (m-30) REVERT: g 320 GLN cc_start: 0.9219 (OUTLIER) cc_final: 0.8985 (mt0) REVERT: h 320 GLN cc_start: 0.8980 (OUTLIER) cc_final: 0.8624 (mt0) REVERT: i 54 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.7908 (mt0) REVERT: i 81 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8749 (mt) REVERT: i 224 ARG cc_start: 0.7670 (mtm110) cc_final: 0.7103 (ttm170) REVERT: i 250 ASP cc_start: 0.7875 (OUTLIER) cc_final: 0.7639 (m-30) REVERT: i 320 GLN cc_start: 0.9173 (OUTLIER) cc_final: 0.8432 (mt0) REVERT: j 208 ARG cc_start: 0.7488 (mmm160) cc_final: 0.7239 (mmt180) REVERT: j 249 GLN cc_start: 0.8071 (OUTLIER) cc_final: 0.7595 (mp-120) REVERT: l 21 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.6917 (mmp80) REVERT: l 33 GLU cc_start: 0.6996 (mt-10) cc_final: 0.6731 (mm-30) REVERT: l 242 MET cc_start: 0.7736 (OUTLIER) cc_final: 0.7384 (mtt) REVERT: m 127 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8691 (mttp) REVERT: m 191 ASP cc_start: 0.8392 (OUTLIER) cc_final: 0.8093 (m-30) REVERT: m 252 LYS cc_start: 0.8471 (ptpt) cc_final: 0.8197 (ptmm) REVERT: n 51 GLN cc_start: 0.7678 (OUTLIER) cc_final: 0.7215 (tt0) REVERT: o 88 MET cc_start: 0.8414 (mmm) cc_final: 0.8026 (mmm) REVERT: o 267 GLU cc_start: 0.8173 (mm-30) cc_final: 0.7931 (mm-30) REVERT: p 21 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7755 (mmp80) REVERT: p 243 GLU cc_start: 0.8225 (mm-30) cc_final: 0.8015 (tp30) REVERT: p 343 MET cc_start: 0.7029 (mmm) cc_final: 0.6686 (mmm) REVERT: q 54 GLN cc_start: 0.8624 (OUTLIER) cc_final: 0.8074 (mt0) REVERT: r 53 THR cc_start: 0.9249 (OUTLIER) cc_final: 0.9026 (p) REVERT: s 267 GLU cc_start: 0.7875 (OUTLIER) cc_final: 0.7470 (mp0) REVERT: t 82 LYS cc_start: 0.8696 (OUTLIER) cc_final: 0.8426 (mtmm) REVERT: t 99 GLN cc_start: 0.8767 (OUTLIER) cc_final: 0.8539 (pp30) REVERT: t 252 LYS cc_start: 0.8633 (ptpp) cc_final: 0.8377 (ptmt) REVERT: t 346 MET cc_start: 0.8949 (mtt) cc_final: 0.8669 (mtt) REVERT: u 54 GLN cc_start: 0.8565 (OUTLIER) cc_final: 0.7977 (mt0) REVERT: u 79 MET cc_start: 0.8283 (ttp) cc_final: 0.8047 (ttp) REVERT: u 250 ASP cc_start: 0.7971 (OUTLIER) cc_final: 0.7428 (m-30) REVERT: u 343 MET cc_start: 0.6985 (tpp) cc_final: 0.6740 (mmt) REVERT: u 346 MET cc_start: 0.8768 (mtt) cc_final: 0.8513 (mtm) REVERT: v 267 GLU cc_start: 0.7970 (mm-30) cc_final: 0.7569 (mp0) REVERT: w 320 GLN cc_start: 0.8991 (OUTLIER) cc_final: 0.8506 (mt0) REVERT: x 250 ASP cc_start: 0.8210 (OUTLIER) cc_final: 0.7925 (m-30) REVERT: x 346 MET cc_start: 0.9016 (mtt) cc_final: 0.8674 (mtm) REVERT: y 79 MET cc_start: 0.8499 (ttm) cc_final: 0.8275 (ttp) outliers start: 417 outliers final: 346 residues processed: 1712 average time/residue: 1.9585 time to fit residues: 4467.7217 Evaluate side-chains 1789 residues out of total 10868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 400 poor density : 1389 time to evaluate : 8.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 141 SER Chi-restraints excluded: chain A residue 142 ASN Chi-restraints excluded: chain A residue 143 THR Chi-restraints excluded: chain B residue 63 GLN Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 143 THR Chi-restraints excluded: chain B residue 145 SER Chi-restraints excluded: chain B residue 214 ASN Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 141 SER Chi-restraints excluded: chain C residue 143 THR Chi-restraints excluded: chain C residue 145 SER Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain D residue 103 SER Chi-restraints excluded: chain D residue 109 VAL Chi-restraints excluded: chain D residue 141 SER Chi-restraints excluded: chain D residue 143 THR Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 89 SER Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 103 SER Chi-restraints excluded: chain E residue 135 LYS Chi-restraints excluded: chain E residue 141 SER Chi-restraints excluded: chain F residue 32 GLN Chi-restraints excluded: chain F residue 63 GLN Chi-restraints excluded: chain F residue 72 ARG Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 109 VAL Chi-restraints excluded: chain F residue 141 SER Chi-restraints excluded: chain F residue 145 SER Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 89 SER Chi-restraints excluded: chain G residue 93 SER Chi-restraints excluded: chain G residue 109 VAL Chi-restraints excluded: chain G residue 135 LYS Chi-restraints excluded: chain G residue 141 SER Chi-restraints excluded: chain G residue 142 ASN Chi-restraints excluded: chain G residue 143 THR Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 103 SER Chi-restraints excluded: chain H residue 109 VAL Chi-restraints excluded: chain H residue 141 SER Chi-restraints excluded: chain H residue 143 THR Chi-restraints excluded: chain H residue 145 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 89 SER Chi-restraints excluded: chain I residue 93 SER Chi-restraints excluded: chain I residue 103 SER Chi-restraints excluded: chain I residue 109 VAL Chi-restraints excluded: chain I residue 131 SER Chi-restraints excluded: chain I residue 135 LYS Chi-restraints excluded: chain I residue 141 SER Chi-restraints excluded: chain J residue 44 VAL Chi-restraints excluded: chain J residue 89 SER Chi-restraints excluded: chain J residue 93 SER Chi-restraints excluded: chain J residue 97 SER Chi-restraints excluded: chain J residue 103 SER Chi-restraints excluded: chain J residue 109 VAL Chi-restraints excluded: chain J residue 127 SER Chi-restraints excluded: chain J residue 131 SER Chi-restraints excluded: chain J residue 141 SER Chi-restraints excluded: chain J residue 145 SER Chi-restraints excluded: chain J residue 194 SER Chi-restraints excluded: chain J residue 214 ASN Chi-restraints excluded: chain K residue 63 GLN Chi-restraints excluded: chain K residue 93 SER Chi-restraints excluded: chain K residue 103 SER Chi-restraints excluded: chain K residue 109 VAL Chi-restraints excluded: chain K residue 127 SER Chi-restraints excluded: chain K residue 131 SER Chi-restraints excluded: chain K residue 141 SER Chi-restraints excluded: chain K residue 142 ASN Chi-restraints excluded: chain K residue 145 SER Chi-restraints excluded: chain L residue 46 VAL Chi-restraints excluded: chain L residue 89 SER Chi-restraints excluded: chain L residue 93 SER Chi-restraints excluded: chain L residue 131 SER Chi-restraints excluded: chain L residue 219 MET Chi-restraints excluded: chain M residue 89 SER Chi-restraints excluded: chain M residue 93 SER Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 103 SER Chi-restraints excluded: chain M residue 131 SER Chi-restraints excluded: chain M residue 145 SER Chi-restraints excluded: chain M residue 161 LEU Chi-restraints excluded: chain M residue 219 MET Chi-restraints excluded: chain N residue 46 VAL Chi-restraints excluded: chain N residue 89 SER Chi-restraints excluded: chain N residue 93 SER Chi-restraints excluded: chain N residue 103 SER Chi-restraints excluded: chain N residue 127 SER Chi-restraints excluded: chain N residue 219 MET Chi-restraints excluded: chain O residue 46 VAL Chi-restraints excluded: chain O residue 63 GLN Chi-restraints excluded: chain O residue 89 SER Chi-restraints excluded: chain O residue 93 SER Chi-restraints excluded: chain O residue 103 SER Chi-restraints excluded: chain O residue 109 VAL Chi-restraints excluded: chain O residue 131 SER Chi-restraints excluded: chain O residue 161 LEU Chi-restraints excluded: chain O residue 219 MET Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 46 VAL Chi-restraints excluded: chain P residue 89 SER Chi-restraints excluded: chain P residue 93 SER Chi-restraints excluded: chain P residue 109 VAL Chi-restraints excluded: chain P residue 131 SER Chi-restraints excluded: chain P residue 194 SER Chi-restraints excluded: chain Q residue 46 VAL Chi-restraints excluded: chain Q residue 63 GLN Chi-restraints excluded: chain Q residue 69 ARG Chi-restraints excluded: chain Q residue 93 SER Chi-restraints excluded: chain Q residue 109 VAL Chi-restraints excluded: chain Q residue 131 SER Chi-restraints excluded: chain Q residue 219 MET Chi-restraints excluded: chain R residue 89 SER Chi-restraints excluded: chain R residue 93 SER Chi-restraints excluded: chain R residue 97 SER Chi-restraints excluded: chain R residue 103 SER Chi-restraints excluded: chain R residue 131 SER Chi-restraints excluded: chain R residue 219 MET Chi-restraints excluded: chain S residue 46 VAL Chi-restraints excluded: chain S residue 89 SER Chi-restraints excluded: chain S residue 93 SER Chi-restraints excluded: chain S residue 103 SER Chi-restraints excluded: chain S residue 109 VAL Chi-restraints excluded: chain S residue 131 SER Chi-restraints excluded: chain S residue 141 SER Chi-restraints excluded: chain T residue 46 VAL Chi-restraints excluded: chain T residue 77 THR Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 93 SER Chi-restraints excluded: chain T residue 103 SER Chi-restraints excluded: chain T residue 109 VAL Chi-restraints excluded: chain T residue 141 SER Chi-restraints excluded: chain T residue 142 ASN Chi-restraints excluded: chain T residue 219 MET Chi-restraints excluded: chain U residue 46 VAL Chi-restraints excluded: chain U residue 89 SER Chi-restraints excluded: chain U residue 93 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 101 LYS Chi-restraints excluded: chain U residue 103 SER Chi-restraints excluded: chain U residue 141 SER Chi-restraints excluded: chain U residue 161 LEU Chi-restraints excluded: chain U residue 219 MET Chi-restraints excluded: chain V residue 46 VAL Chi-restraints excluded: chain V residue 89 SER Chi-restraints excluded: chain V residue 93 SER Chi-restraints excluded: chain V residue 103 SER Chi-restraints excluded: chain V residue 131 SER Chi-restraints excluded: chain V residue 219 MET Chi-restraints excluded: chain W residue 46 VAL Chi-restraints excluded: chain W residue 69 ARG Chi-restraints excluded: chain W residue 103 SER Chi-restraints excluded: chain W residue 141 SER Chi-restraints excluded: chain X residue 46 VAL Chi-restraints excluded: chain X residue 141 SER Chi-restraints excluded: chain X residue 143 THR Chi-restraints excluded: chain Y residue 69 ARG Chi-restraints excluded: chain Y residue 78 LEU Chi-restraints excluded: chain Y residue 97 SER Chi-restraints excluded: chain Y residue 141 SER Chi-restraints excluded: chain Z residue 46 VAL Chi-restraints excluded: chain Z residue 63 GLN Chi-restraints excluded: chain Z residue 89 SER Chi-restraints excluded: chain Z residue 97 SER Chi-restraints excluded: chain Z residue 179 ARG Chi-restraints excluded: chain Z residue 219 MET Chi-restraints excluded: chain a residue 102 THR Chi-restraints excluded: chain a residue 104 ASP Chi-restraints excluded: chain a residue 110 MET Chi-restraints excluded: chain a residue 185 ILE Chi-restraints excluded: chain a residue 196 MET Chi-restraints excluded: chain a residue 250 ASP Chi-restraints excluded: chain a residue 264 MET Chi-restraints excluded: chain a residue 320 GLN Chi-restraints excluded: chain b residue 53 THR Chi-restraints excluded: chain b residue 75 THR Chi-restraints excluded: chain b residue 102 THR Chi-restraints excluded: chain b residue 157 VAL Chi-restraints excluded: chain b residue 185 ILE Chi-restraints excluded: chain b residue 245 ASN Chi-restraints excluded: chain b residue 264 MET Chi-restraints excluded: chain c residue 102 THR Chi-restraints excluded: chain c residue 157 VAL Chi-restraints excluded: chain c residue 184 THR Chi-restraints excluded: chain c residue 185 ILE Chi-restraints excluded: chain c residue 250 ASP Chi-restraints excluded: chain c residue 264 MET Chi-restraints excluded: chain c residue 344 ASP Chi-restraints excluded: chain d residue 21 ARG Chi-restraints excluded: chain d residue 27 SER Chi-restraints excluded: chain d residue 102 THR Chi-restraints excluded: chain d residue 157 VAL Chi-restraints excluded: chain d residue 185 ILE Chi-restraints excluded: chain d residue 196 MET Chi-restraints excluded: chain d residue 220 THR Chi-restraints excluded: chain d residue 321 SER Chi-restraints excluded: chain d residue 344 ASP Chi-restraints excluded: chain e residue 53 THR Chi-restraints excluded: chain e residue 157 VAL Chi-restraints excluded: chain e residue 185 ILE Chi-restraints excluded: chain e residue 264 MET Chi-restraints excluded: chain f residue 21 ARG Chi-restraints excluded: chain f residue 54 GLN Chi-restraints excluded: chain f residue 81 LEU Chi-restraints excluded: chain f residue 102 THR Chi-restraints excluded: chain f residue 157 VAL Chi-restraints excluded: chain f residue 185 ILE Chi-restraints excluded: chain f residue 217 ASP Chi-restraints excluded: chain f residue 264 MET Chi-restraints excluded: chain f residue 320 GLN Chi-restraints excluded: chain g residue 81 LEU Chi-restraints excluded: chain g residue 102 THR Chi-restraints excluded: chain g residue 110 MET Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 191 ASP Chi-restraints excluded: chain g residue 217 ASP Chi-restraints excluded: chain g residue 264 MET Chi-restraints excluded: chain g residue 320 GLN Chi-restraints excluded: chain g residue 344 ASP Chi-restraints excluded: chain h residue 81 LEU Chi-restraints excluded: chain h residue 157 VAL Chi-restraints excluded: chain h residue 231 SER Chi-restraints excluded: chain h residue 264 MET Chi-restraints excluded: chain h residue 320 GLN Chi-restraints excluded: chain i residue 54 GLN Chi-restraints excluded: chain i residue 65 MET Chi-restraints excluded: chain i residue 81 LEU Chi-restraints excluded: chain i residue 102 THR Chi-restraints excluded: chain i residue 157 VAL Chi-restraints excluded: chain i residue 184 THR Chi-restraints excluded: chain i residue 185 ILE Chi-restraints excluded: chain i residue 250 ASP Chi-restraints excluded: chain i residue 320 GLN Chi-restraints excluded: chain i residue 321 SER Chi-restraints excluded: chain j residue 27 SER Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 184 THR Chi-restraints excluded: chain j residue 185 ILE Chi-restraints excluded: chain j residue 196 MET Chi-restraints excluded: chain j residue 245 ASN Chi-restraints excluded: chain j residue 249 GLN Chi-restraints excluded: chain k residue 27 SER Chi-restraints excluded: chain k residue 35 SER Chi-restraints excluded: chain k residue 81 LEU Chi-restraints excluded: chain k residue 129 VAL Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 184 THR Chi-restraints excluded: chain k residue 185 ILE Chi-restraints excluded: chain k residue 231 SER Chi-restraints excluded: chain l residue 21 ARG Chi-restraints excluded: chain l residue 27 SER Chi-restraints excluded: chain l residue 81 LEU Chi-restraints excluded: chain l residue 90 THR Chi-restraints excluded: chain l residue 102 THR Chi-restraints excluded: chain l residue 129 VAL Chi-restraints excluded: chain l residue 157 VAL Chi-restraints excluded: chain l residue 185 ILE Chi-restraints excluded: chain l residue 220 THR Chi-restraints excluded: chain l residue 242 MET Chi-restraints excluded: chain l residue 245 ASN Chi-restraints excluded: chain m residue 81 LEU Chi-restraints excluded: chain m residue 102 THR Chi-restraints excluded: chain m residue 127 LYS Chi-restraints excluded: chain m residue 129 VAL Chi-restraints excluded: chain m residue 157 VAL Chi-restraints excluded: chain m residue 185 ILE Chi-restraints excluded: chain m residue 191 ASP Chi-restraints excluded: chain m residue 216 LEU Chi-restraints excluded: chain m residue 245 ASN Chi-restraints excluded: chain m residue 264 MET Chi-restraints excluded: chain m residue 344 ASP Chi-restraints excluded: chain n residue 35 SER Chi-restraints excluded: chain n residue 46 ASP Chi-restraints excluded: chain n residue 51 GLN Chi-restraints excluded: chain n residue 53 THR Chi-restraints excluded: chain n residue 67 SER Chi-restraints excluded: chain n residue 82 LYS Chi-restraints excluded: chain n residue 90 THR Chi-restraints excluded: chain n residue 102 THR Chi-restraints excluded: chain n residue 129 VAL Chi-restraints excluded: chain n residue 157 VAL Chi-restraints excluded: chain n residue 184 THR Chi-restraints excluded: chain n residue 185 ILE Chi-restraints excluded: chain n residue 191 ASP Chi-restraints excluded: chain n residue 245 ASN Chi-restraints excluded: chain n residue 264 MET Chi-restraints excluded: chain o residue 73 VAL Chi-restraints excluded: chain o residue 75 THR Chi-restraints excluded: chain o residue 90 THR Chi-restraints excluded: chain o residue 102 THR Chi-restraints excluded: chain o residue 157 VAL Chi-restraints excluded: chain o residue 185 ILE Chi-restraints excluded: chain o residue 264 MET Chi-restraints excluded: chain p residue 21 ARG Chi-restraints excluded: chain p residue 75 THR Chi-restraints excluded: chain p residue 102 THR Chi-restraints excluded: chain p residue 184 THR Chi-restraints excluded: chain p residue 185 ILE Chi-restraints excluded: chain p residue 250 ASP Chi-restraints excluded: chain p residue 264 MET Chi-restraints excluded: chain p residue 281 SER Chi-restraints excluded: chain q residue 35 SER Chi-restraints excluded: chain q residue 54 GLN Chi-restraints excluded: chain q residue 75 THR Chi-restraints excluded: chain q residue 90 THR Chi-restraints excluded: chain q residue 157 VAL Chi-restraints excluded: chain q residue 185 ILE Chi-restraints excluded: chain q residue 231 SER Chi-restraints excluded: chain q residue 250 ASP Chi-restraints excluded: chain q residue 281 SER Chi-restraints excluded: chain r residue 53 THR Chi-restraints excluded: chain r residue 110 MET Chi-restraints excluded: chain r residue 184 THR Chi-restraints excluded: chain r residue 185 ILE Chi-restraints excluded: chain r residue 231 SER Chi-restraints excluded: chain r residue 281 SER Chi-restraints excluded: chain r residue 344 ASP Chi-restraints excluded: chain s residue 102 THR Chi-restraints excluded: chain s residue 110 MET Chi-restraints excluded: chain s residue 157 VAL Chi-restraints excluded: chain s residue 184 THR Chi-restraints excluded: chain s residue 185 ILE Chi-restraints excluded: chain s residue 231 SER Chi-restraints excluded: chain s residue 239 ILE Chi-restraints excluded: chain s residue 267 GLU Chi-restraints excluded: chain s residue 281 SER Chi-restraints excluded: chain t residue 82 LYS Chi-restraints excluded: chain t residue 99 GLN Chi-restraints excluded: chain t residue 102 THR Chi-restraints excluded: chain t residue 157 VAL Chi-restraints excluded: chain t residue 184 THR Chi-restraints excluded: chain t residue 185 ILE Chi-restraints excluded: chain t residue 239 ILE Chi-restraints excluded: chain t residue 250 ASP Chi-restraints excluded: chain t residue 264 MET Chi-restraints excluded: chain u residue 53 THR Chi-restraints excluded: chain u residue 54 GLN Chi-restraints excluded: chain u residue 102 THR Chi-restraints excluded: chain u residue 129 VAL Chi-restraints excluded: chain u residue 184 THR Chi-restraints excluded: chain u residue 185 ILE Chi-restraints excluded: chain u residue 191 ASP Chi-restraints excluded: chain u residue 231 SER Chi-restraints excluded: chain u residue 245 ASN Chi-restraints excluded: chain u residue 250 ASP Chi-restraints excluded: chain u residue 264 MET Chi-restraints excluded: chain v residue 35 SER Chi-restraints excluded: chain v residue 75 THR Chi-restraints excluded: chain v residue 90 THR Chi-restraints excluded: chain v residue 157 VAL Chi-restraints excluded: chain v residue 184 THR Chi-restraints excluded: chain v residue 196 MET Chi-restraints excluded: chain v residue 231 SER Chi-restraints excluded: chain v residue 239 ILE Chi-restraints excluded: chain w residue 27 SER Chi-restraints excluded: chain w residue 37 ILE Chi-restraints excluded: chain w residue 67 SER Chi-restraints excluded: chain w residue 90 THR Chi-restraints excluded: chain w residue 102 THR Chi-restraints excluded: chain w residue 157 VAL Chi-restraints excluded: chain w residue 175 LEU Chi-restraints excluded: chain w residue 184 THR Chi-restraints excluded: chain w residue 185 ILE Chi-restraints excluded: chain w residue 191 ASP Chi-restraints excluded: chain w residue 231 SER Chi-restraints excluded: chain w residue 245 ASN Chi-restraints excluded: chain w residue 252 LYS Chi-restraints excluded: chain w residue 320 GLN Chi-restraints excluded: chain x residue 90 THR Chi-restraints excluded: chain x residue 102 THR Chi-restraints excluded: chain x residue 104 ASP Chi-restraints excluded: chain x residue 157 VAL Chi-restraints excluded: chain x residue 184 THR Chi-restraints excluded: chain x residue 185 ILE Chi-restraints excluded: chain x residue 242 MET Chi-restraints excluded: chain x residue 250 ASP Chi-restraints excluded: chain x residue 320 GLN Chi-restraints excluded: chain x residue 321 SER Chi-restraints excluded: chain x residue 344 ASP Chi-restraints excluded: chain y residue 102 THR Chi-restraints excluded: chain y residue 184 THR Chi-restraints excluded: chain y residue 191 ASP Chi-restraints excluded: chain y residue 264 MET Chi-restraints excluded: chain y residue 269 THR Chi-restraints excluded: chain y residue 281 SER Chi-restraints excluded: chain y residue 344 ASP Chi-restraints excluded: chain z residue 53 THR Chi-restraints excluded: chain z residue 54 GLN Chi-restraints excluded: chain z residue 102 THR Chi-restraints excluded: chain z residue 185 ILE Chi-restraints excluded: chain z residue 217 ASP Chi-restraints excluded: chain z residue 250 ASP Chi-restraints excluded: chain z residue 264 MET Chi-restraints excluded: chain z residue 344 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1326 random chunks: chunk 835 optimal weight: 4.9990 chunk 1120 optimal weight: 3.9990 chunk 322 optimal weight: 3.9990 chunk 969 optimal weight: 0.7980 chunk 155 optimal weight: 1.9990 chunk 292 optimal weight: 2.9990 chunk 1053 optimal weight: 2.9990 chunk 440 optimal weight: 2.9990 chunk 1081 optimal weight: 3.9990 chunk 133 optimal weight: 1.9990 chunk 194 optimal weight: 0.8980 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 32 GLN E 38 GLN F 217 GLN Q 32 GLN T 83 GLN ** a 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 80 GLN c 198 GLN e 54 GLN ** e 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 80 GLN h 80 GLN i 277 GLN m 83 ASN m 279 ASN n 80 GLN n 241 ASN ** n 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 279 ASN o 241 ASN ** o 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 241 ASN ** q 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 54 GLN ** r 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 279 ASN y 54 GLN ** y 277 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.105452 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2939 r_free = 0.2939 target = 0.083385 restraints weight = 135229.431| |-----------------------------------------------------------------------------| r_work (start): 0.2947 rms_B_bonded: 2.24 r_work: 0.2830 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.2692 rms_B_bonded: 4.10 restraints_weight: 0.2500 r_work (final): 0.2692 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8514 moved from start: 0.2339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.071 100464 Z= 0.369 Angle : 0.578 10.212 136292 Z= 0.299 Chirality : 0.047 0.216 16068 Planarity : 0.003 0.060 18200 Dihedral : 5.492 59.829 14379 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 5.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.78 % Favored : 96.22 % Rotamer: Outliers : 4.04 % Allowed : 20.97 % Favored : 74.99 % 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: -0.71 (0.07), residues: 13156 helix: 0.80 (0.11), residues: 2548 sheet: -0.63 (0.08), residues: 4290 loop : -0.80 (0.08), residues: 6318 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.001 TRP Z 24 HIS 0.004 0.001 HIS N 162 PHE 0.014 0.002 PHE V 225 TYR 0.020 0.002 TYR F 212 ARG 0.014 0.001 ARG l 224 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 55915.79 seconds wall clock time: 963 minutes 20.97 seconds (57800.97 seconds total)