Starting phenix.real_space_refine on Tue Mar 19 22:37:51 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kde_22820/03_2024/7kde_22820_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kde_22820/03_2024/7kde_22820.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.55 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kde_22820/03_2024/7kde_22820.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kde_22820/03_2024/7kde_22820.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kde_22820/03_2024/7kde_22820_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7kde_22820/03_2024/7kde_22820_neut.pdb" } resolution = 3.55 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.003 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 132 5.16 5 C 15941 2.51 5 N 4195 2.21 5 O 5219 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 588": "NH1" <-> "NH2" Residue "A ASP 589": "OD1" <-> "OD2" Residue "A ASP 624": "OD1" <-> "OD2" Residue "A TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 584": "OE1" <-> "OE2" Residue "B ARG 588": "NH1" <-> "NH2" Residue "B GLU 634": "OE1" <-> "OE2" Residue "B TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 647": "OE1" <-> "OE2" Residue "B GLU 657": "OE1" <-> "OE2" Residue "B ASP 659": "OD1" <-> "OD2" Residue "C GLU 584": "OE1" <-> "OE2" Residue "C ARG 588": "NH1" <-> "NH2" Residue "C ASP 589": "OD1" <-> "OD2" Residue "C TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 647": "OE1" <-> "OE2" Residue "C GLU 657": "OE1" <-> "OE2" Residue "E TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 78": "OD1" <-> "OD2" Residue "E GLU 91": "OE1" <-> "OE2" Residue "E GLU 92": "OE1" <-> "OE2" Residue "E ASP 107": "OD1" <-> "OD2" Residue "E ASP 113": "OD1" <-> "OD2" Residue "E GLU 153": "OE1" <-> "OE2" Residue "E ASP 167": "OD1" <-> "OD2" Residue "E TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 321": "OD1" <-> "OD2" Residue "E ARG 327": "NH1" <-> "NH2" Residue "E PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 456": "NH1" <-> "NH2" Residue "E ASP 457": "OD1" <-> "OD2" Residue "E ARG 469": "NH1" <-> "NH2" Residue "E ASP 474": "OD1" <-> "OD2" Residue "E GLU 482": "OE1" <-> "OE2" Residue "E GLU 492": "OE1" <-> "OE2" Residue "F TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 102": "OE1" <-> "OE2" Residue "F ASP 107": "OD1" <-> "OD2" Residue "F GLU 153": "OE1" <-> "OE2" Residue "F PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 217": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 321": "OD1" <-> "OD2" Residue "F ARG 327": "NH1" <-> "NH2" Residue "F GLU 340": "OE1" <-> "OE2" Residue "F GLU 370": "OE1" <-> "OE2" Residue "F GLU 381": "OE1" <-> "OE2" Residue "F PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 383": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 456": "NH1" <-> "NH2" Residue "F ARG 469": "NH1" <-> "NH2" Residue "F GLU 482": "OE1" <-> "OE2" Residue "F GLU 492": "OE1" <-> "OE2" Residue "G TYR 39": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 91": "OE1" <-> "OE2" Residue "G ASP 107": "OD1" <-> "OD2" Residue "G GLU 153": "OE1" <-> "OE2" Residue "G ASP 167": "OD1" <-> "OD2" Residue "G TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 267": "OE1" <-> "OE2" Residue "G GLU 275": "OE1" <-> "OE2" Residue "G TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 321": "OD1" <-> "OD2" Residue "G ARG 327": "NH1" <-> "NH2" Residue "G GLU 340": "OE1" <-> "OE2" Residue "G PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 384": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 456": "NH1" <-> "NH2" Residue "G ASP 457": "OD1" <-> "OD2" Residue "G GLU 466": "OE1" <-> "OE2" Residue "G PHE 468": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 469": "NH1" <-> "NH2" Residue "G ASP 474": "OD1" <-> "OD2" Residue "G GLU 482": "OE1" <-> "OE2" Residue "G TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 492": "OE1" <-> "OE2" Residue "H TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 55": "OE1" <-> "OE2" Residue "H TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 101": "OE1" <-> "OE2" Residue "H PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 86": "OD1" <-> "OD2" Residue "J TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 101": "OE1" <-> "OE2" Residue "M PHE 102": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 10": "OE1" <-> "OE2" Residue "O PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 85": "OD1" <-> "OD2" Residue "O TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 100": "NH1" <-> "NH2" Residue "O ASP 100": "OD1" <-> "OD2" Residue "P TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 81": "OE1" <-> "OE2" Residue "P PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ASP 92": "OD1" <-> "OD2" Residue "P PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 10": "OE1" <-> "OE2" Residue "Q TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ASP 73": "OD1" <-> "OD2" Residue "Q PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 100": "NH1" <-> "NH2" Residue "R TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 70": "OD1" <-> "OD2" Residue "R GLU 81": "OE1" <-> "OE2" Residue "R PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 10": "OE1" <-> "OE2" Residue "S TYR 25": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 47": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 63": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 73": "OD1" <-> "OD2" Residue "S ASP 85": "OD1" <-> "OD2" Residue "S PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ARG 100": "NH1" <-> "NH2" Residue "T TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 81": "OE1" <-> "OE2" Residue "T PHE 98": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 17": "NH1" <-> "NH2" Residue "I ASP 59": "OD1" <-> "OD2" Residue "I PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 84": "OD1" <-> "OD2" Residue "I TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 95": "NH1" <-> "NH2" Residue "L ARG 17": "NH1" <-> "NH2" Residue "L TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 59": "OD1" <-> "OD2" Residue "L PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 84": "OD1" <-> "OD2" Residue "L ARG 95": "NH1" <-> "NH2" Residue "L TYR 95": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 17": "NH1" <-> "NH2" Residue "N ASP 59": "OD1" <-> "OD2" Residue "N PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 80": "OD1" <-> "OD2" Residue "N TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 95": "NH1" <-> "NH2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 25487 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 982 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 1, 'TRANS': 121} Chain breaks: 1 Chain: "B" Number of atoms: 982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 982 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 1, 'TRANS': 121} Chain breaks: 1 Chain: "C" Number of atoms: 982 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 982 Classifications: {'peptide': 123} Link IDs: {'PTRANS': 1, 'TRANS': 121} Chain breaks: 1 Chain: "E" Number of atoms: 3378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 429, 3378 Classifications: {'peptide': 429} Link IDs: {'PTRANS': 20, 'TRANS': 408} Chain breaks: 5 Chain: "F" Number of atoms: 3378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 429, 3378 Classifications: {'peptide': 429} Link IDs: {'PTRANS': 20, 'TRANS': 408} Chain breaks: 5 Chain: "G" Number of atoms: 3378 Number of conformers: 1 Conformer: "" Number of residues, atoms: 429, 3378 Classifications: {'peptide': 429} Link IDs: {'PTRANS': 20, 'TRANS': 408} Chain breaks: 5 Chain: "H" Number of atoms: 1023 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1023 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 4, 'TRANS': 124} Chain: "J" Number of atoms: 1023 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1023 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 4, 'TRANS': 124} Chain: "M" Number of atoms: 1023 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1023 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 4, 'TRANS': 124} Chain: "O" Number of atoms: 970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 970 Classifications: {'peptide': 132} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 4, 'TRANS': 127} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 1, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "P" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 790 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 3, 'TRANS': 101} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "Q" Number of atoms: 970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 970 Classifications: {'peptide': 132} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 4, 'TRANS': 127} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 1, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "R" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 790 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 3, 'TRANS': 101} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "S" Number of atoms: 970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 970 Classifications: {'peptide': 132} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 4, 'TRANS': 127} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 53 Unresolved non-hydrogen dihedrals: 43 Planarities with less than four sites: {'GLN:plan1': 2, 'ARG:plan': 1, 'HIS:plan': 2} Unresolved non-hydrogen planarities: 23 Chain: "T" Number of atoms: 790 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 790 Classifications: {'peptide': 107} Incomplete info: {'truncation_to_alanine': 5} Link IDs: {'PCIS': 2, 'PTRANS': 3, 'TRANS': 101} Unresolved non-hydrogen bonds: 24 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 21 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 14 Chain: "I" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 780 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 5, 'TRANS': 97} Chain breaks: 1 Chain: "L" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 780 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 5, 'TRANS': 97} Chain breaks: 1 Chain: "N" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 780 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 5, 'TRANS': 97} Chain breaks: 1 Chain: "D" Number of atoms: 49 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 49 Unusual residues: {'BMA': 1, 'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "K" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "U" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "V" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "W" Number of atoms: 105 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 105 Unusual residues: {'BMA': 1, 'MAN': 6, 'NAG': 2} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "X" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "Y" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "Z" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 83 Unusual residues: {'BMA': 1, 'MAN': 4, 'NAG': 2} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Chain: "a" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "c" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 94 Unusual residues: {'BMA': 1, 'MAN': 5, 'NAG': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "d" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "f" Number of atoms: 83 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 83 Unusual residues: {'BMA': 1, 'MAN': 4, 'NAG': 2} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Chain: "g" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "h" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "i" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "j" Number of atoms: 94 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 94 Unusual residues: {'BMA': 1, 'MAN': 5, 'NAG': 2} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "k" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "l" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "m" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "n" Number of atoms: 72 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 72 Unusual residues: {'BMA': 1, 'MAN': 3, 'NAG': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "o" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "p" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "F" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "G" Number of atoms: 98 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 98 Unusual residues: {'NAG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Time building chain proxies: 12.62, per 1000 atoms: 0.50 Number of scatterers: 25487 At special positions: 0 Unit cell: (170.43, 158.769, 181.194, 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 132 16.00 O 5219 8.00 N 4195 7.00 C 15941 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS A 598 " - pdb=" SG CYS A 604 " distance=2.02 Simple disulfide: pdb=" SG CYS A 605 " - pdb=" SG CYS E 501 " distance=2.03 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.03 Simple disulfide: pdb=" SG CYS B 605 " - pdb=" SG CYS G 501 " distance=2.04 Simple disulfide: pdb=" SG CYS C 598 " - pdb=" SG CYS C 604 " distance=2.02 Simple disulfide: pdb=" SG CYS C 605 " - pdb=" SG CYS F 501 " distance=2.03 Simple disulfide: pdb=" SG CYS E 54 " - pdb=" SG CYS E 74 " distance=2.04 Simple disulfide: pdb=" SG CYS E 119 " - pdb=" SG CYS E 205 " distance=2.05 Simple disulfide: pdb=" SG CYS E 126 " - pdb=" SG CYS E 196 " distance=2.04 Simple disulfide: pdb=" SG CYS E 131 " - pdb=" SG CYS E 157 " distance=2.02 Simple disulfide: pdb=" SG CYS E 218 " - pdb=" SG CYS E 247 " distance=2.05 Simple disulfide: pdb=" SG CYS E 228 " - pdb=" SG CYS E 239 " distance=2.03 Simple disulfide: pdb=" SG CYS E 296 " - pdb=" SG CYS E 331 " distance=2.02 Simple disulfide: pdb=" SG CYS E 378 " - pdb=" SG CYS E 445 " distance=2.03 Simple disulfide: pdb=" SG CYS E 385 " - pdb=" SG CYS E 418 " distance=2.03 Simple disulfide: pdb=" SG CYS F 54 " - pdb=" SG CYS F 74 " distance=2.04 Simple disulfide: pdb=" SG CYS F 119 " - pdb=" SG CYS F 205 " distance=2.05 Simple disulfide: pdb=" SG CYS F 126 " - pdb=" SG CYS F 196 " distance=2.03 Simple disulfide: pdb=" SG CYS F 131 " - pdb=" SG CYS F 157 " distance=2.02 Simple disulfide: pdb=" SG CYS F 218 " - pdb=" SG CYS F 247 " distance=2.05 Simple disulfide: pdb=" SG CYS F 228 " - pdb=" SG CYS F 239 " distance=2.03 Simple disulfide: pdb=" SG CYS F 296 " - pdb=" SG CYS F 331 " distance=2.02 Simple disulfide: pdb=" SG CYS F 378 " - pdb=" SG CYS F 445 " distance=2.03 Simple disulfide: pdb=" SG CYS F 385 " - pdb=" SG CYS F 418 " distance=2.03 Simple disulfide: pdb=" SG CYS G 54 " - pdb=" SG CYS G 74 " distance=2.04 Simple disulfide: pdb=" SG CYS G 119 " - pdb=" SG CYS G 205 " distance=2.04 Simple disulfide: pdb=" SG CYS G 126 " - pdb=" SG CYS G 196 " distance=2.03 Simple disulfide: pdb=" SG CYS G 131 " - pdb=" SG CYS G 157 " distance=2.02 Simple disulfide: pdb=" SG CYS G 218 " - pdb=" SG CYS G 247 " distance=2.05 Simple disulfide: pdb=" SG CYS G 228 " - pdb=" SG CYS G 239 " distance=2.03 Simple disulfide: pdb=" SG CYS G 296 " - pdb=" SG CYS G 331 " distance=2.02 Simple disulfide: pdb=" SG CYS G 378 " - pdb=" SG CYS G 445 " distance=2.03 Simple disulfide: pdb=" SG CYS G 385 " - pdb=" SG CYS G 418 " distance=2.02 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.03 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS J 92 " distance=2.03 Simple disulfide: pdb=" SG CYS M 22 " - pdb=" SG CYS M 92 " distance=2.04 Simple disulfide: pdb=" SG CYS O 22 " - pdb=" SG CYS O 92 " distance=2.04 Simple disulfide: pdb=" SG CYS P 23 " - pdb=" SG CYS P 88 " distance=2.04 Simple disulfide: pdb=" SG CYS Q 22 " - pdb=" SG CYS Q 92 " distance=2.04 Simple disulfide: pdb=" SG CYS R 23 " - pdb=" SG CYS R 88 " distance=2.04 Simple disulfide: pdb=" SG CYS S 22 " - pdb=" SG CYS S 92 " distance=2.03 Simple disulfide: pdb=" SG CYS T 23 " - pdb=" SG CYS T 88 " distance=2.04 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 87 " distance=2.04 Simple disulfide: pdb=" SG CYS L 22 " - pdb=" SG CYS L 87 " distance=2.04 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 87 " 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=0, symmetry=0 Links applied ALPHA1-2 " MAN W 4 " - " MAN W 5 " " MAN W 5 " - " MAN W 6 " " MAN Z 4 " - " MAN Z 5 " " MAN Z 5 " - " MAN Z 6 " " MAN c 4 " - " MAN c 5 " " MAN f 4 " - " MAN f 5 " " MAN f 5 " - " MAN f 6 " " MAN j 4 " - " MAN j 5 " " MAN n 4 " - " MAN n 5 " ALPHA1-3 " BMA V 3 " - " MAN V 4 " " BMA W 3 " - " MAN W 4 " " MAN W 7 " - " MAN W 8 " " BMA Z 3 " - " MAN Z 4 " " BMA b 3 " - " MAN b 4 " " BMA c 3 " - " MAN c 4 " " MAN c 6 " - " MAN c 7 " " BMA e 3 " - " MAN e 4 " " BMA f 3 " - " MAN f 4 " " BMA i 3 " - " MAN i 4 " " BMA j 3 " - " MAN j 4 " " MAN j 6 " - " MAN j 7 " " BMA l 3 " - " MAN l 4 " " BMA n 3 " - " MAN n 4 " ALPHA1-6 " BMA W 3 " - " MAN W 7 " " MAN W 7 " - " MAN W 9 " " BMA Z 3 " - " MAN Z 7 " " BMA c 3 " - " MAN c 6 " " MAN c 6 " - " MAN c 8 " " BMA e 3 " - " MAN e 5 " " BMA f 3 " - " MAN f 7 " " BMA i 3 " - " MAN i 5 " " BMA j 3 " - " MAN j 6 " " MAN j 6 " - " MAN j 8 " " BMA l 3 " - " MAN l 5 " " BMA n 3 " - " MAN n 6 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG D 2 " - " BMA D 3 " " NAG K 1 " - " NAG K 2 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " " NAG V 2 " - " BMA V 3 " " NAG W 1 " - " NAG W 2 " " NAG W 2 " - " BMA W 3 " " NAG X 1 " - " NAG X 2 " " NAG X 2 " - " BMA X 3 " " NAG Y 1 " - " NAG Y 2 " " NAG Y 2 " - " BMA Y 3 " " NAG Z 1 " - " NAG Z 2 " " NAG Z 2 " - " BMA Z 3 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG b 2 " - " BMA b 3 " " NAG c 1 " - " NAG c 2 " " NAG c 2 " - " BMA c 3 " " NAG d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " NAG e 2 " - " BMA e 3 " " NAG f 1 " - " NAG f 2 " " NAG f 2 " - " BMA f 3 " " NAG g 1 " - " NAG g 2 " " NAG h 1 " - " NAG h 2 " " NAG i 1 " - " NAG i 2 " " NAG i 2 " - " BMA i 3 " " NAG j 1 " - " NAG j 2 " " NAG j 2 " - " BMA j 3 " " NAG k 1 " - " NAG k 2 " " NAG l 1 " - " NAG l 2 " " NAG l 2 " - " BMA l 3 " " NAG m 1 " - " NAG m 2 " " NAG n 1 " - " NAG n 2 " " NAG n 2 " - " BMA n 3 " " NAG o 1 " - " NAG o 2 " " NAG p 1 " - " NAG p 2 " BETA1-6 " NAG D 1 " - " FUC D 4 " ~> Even though FUC is an alpha isomer, a beta linkage is required... " NAG K 1 " - " FUC K 3 " NAG-ASN " NAG A 701 " - " ASN A 618 " " NAG A 702 " - " ASN A 611 " " NAG B 701 " - " ASN B 611 " " NAG B 702 " - " ASN B 618 " " NAG C 701 " - " ASN C 611 " " NAG C 702 " - " ASN C 618 " " NAG D 1 " - " ASN A 637 " " NAG E 601 " - " ASN E 88 " " NAG E 602 " - " ASN E 133 " " NAG E 603 " - " ASN E 160 " " NAG E 604 " - " ASN E 197 " " NAG E 605 " - " ASN E 295 " " NAG E 606 " - " ASN E 301 " " NAG E 607 " - " ASN E 339 " " NAG E 608 " - " ASN E 363 " " NAG E 609 " - " ASN E 392 " " NAG E 610 " - " ASN E 448 " " NAG F 601 " - " ASN F 88 " " NAG F 602 " - " ASN F 133 " " NAG F 603 " - " ASN F 160 " " NAG F 604 " - " ASN F 197 " " NAG F 605 " - " ASN F 295 " " NAG F 606 " - " ASN F 301 " " NAG F 607 " - " ASN F 339 " " NAG F 608 " - " ASN F 355 " " NAG F 609 " - " ASN F 363 " " NAG F 610 " - " ASN F 392 " " NAG F 611 " - " ASN F 448 " " NAG G 601 " - " ASN G 88 " " NAG G 602 " - " ASN G 160 " " NAG G 603 " - " ASN G 197 " " NAG G 604 " - " ASN G 301 " " NAG G 605 " - " ASN G 339 " " NAG G 606 " - " ASN G 363 " " NAG G 607 " - " ASN G 392 " " NAG K 1 " - " ASN B 637 " " NAG U 1 " - " ASN C 637 " " NAG V 1 " - " ASN E 156 " " NAG W 1 " - " ASN E 234 " " NAG X 1 " - " ASN E 262 " " NAG Y 1 " - " ASN E 276 " " NAG Z 1 " - " ASN E 332 " " NAG a 1 " - " ASN E 386 " " NAG b 1 " - " ASN F 156 " " NAG c 1 " - " ASN F 234 " " NAG d 1 " - " ASN F 262 " " NAG e 1 " - " ASN F 276 " " NAG f 1 " - " ASN F 332 " " NAG g 1 " - " ASN F 386 " " NAG h 1 " - " ASN G 133 " " NAG i 1 " - " ASN G 156 " " NAG j 1 " - " ASN G 234 " " NAG k 1 " - " ASN G 262 " " NAG l 1 " - " ASN G 276 " " NAG m 1 " - " ASN G 295 " " NAG n 1 " - " ASN G 332 " " NAG o 1 " - " ASN G 386 " " NAG p 1 " - " ASN G 448 " Time building additional restraints: 11.32 Conformation dependent library (CDL) restraints added in 4.5 seconds 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5646 Finding SS restraints... Secondary structure from input PDB file: 40 helices and 73 sheets defined 12.6% alpha, 24.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.81 Creating SS restraints... Processing helix chain 'A' and resid 530 through 534 removed outlier: 3.529A pdb=" N ALA A 533 " --> pdb=" O MET A 530 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N SER A 534 " --> pdb=" O GLY A 531 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 530 through 534' Processing helix chain 'A' and resid 570 through 579 removed outlier: 3.886A pdb=" N LYS A 574 " --> pdb=" O VAL A 570 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU A 576 " --> pdb=" O GLY A 572 " (cutoff:3.500A) Processing helix chain 'A' and resid 580 through 585 removed outlier: 3.695A pdb=" N GLU A 584 " --> pdb=" O VAL A 580 " (cutoff:3.500A) Processing helix chain 'A' and resid 586 through 596 removed outlier: 3.920A pdb=" N LEU A 592 " --> pdb=" O ARG A 588 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU A 593 " --> pdb=" O ASP A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 627 through 635 removed outlier: 3.792A pdb=" N LYS A 633 " --> pdb=" O LEU A 629 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLU A 634 " --> pdb=" O GLN A 630 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ILE A 635 " --> pdb=" O TRP A 631 " (cutoff:3.500A) Processing helix chain 'A' and resid 638 through 663 removed outlier: 3.522A pdb=" N TYR A 643 " --> pdb=" O THR A 639 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N GLY A 644 " --> pdb=" O GLN A 640 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLU A 647 " --> pdb=" O TYR A 643 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N GLU A 648 " --> pdb=" O GLY A 644 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N GLN A 650 " --> pdb=" O LEU A 646 " (cutoff:3.500A) removed outlier: 4.188A pdb=" N GLN A 653 " --> pdb=" O SER A 649 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS A 655 " --> pdb=" O ASN A 651 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ASN A 656 " --> pdb=" O GLN A 652 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N GLN A 658 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 4.602A pdb=" N ASP A 659 " --> pdb=" O LYS A 655 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N LEU A 663 " --> pdb=" O ASP A 659 " (cutoff:3.500A) Processing helix chain 'B' and resid 536 through 542 removed outlier: 4.234A pdb=" N GLN B 540 " --> pdb=" O THR B 536 " (cutoff:3.500A) Processing helix chain 'B' and resid 570 through 597 removed outlier: 3.668A pdb=" N LYS B 574 " --> pdb=" O VAL B 570 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N LEU B 576 " --> pdb=" O GLY B 572 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLN B 577 " --> pdb=" O ILE B 573 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ALA B 578 " --> pdb=" O LYS B 574 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N VAL B 580 " --> pdb=" O LEU B 576 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N LEU B 581 " --> pdb=" O GLN B 577 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA B 582 " --> pdb=" O ALA B 578 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N GLU B 584 " --> pdb=" O VAL B 580 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N TYR B 586 " --> pdb=" O ALA B 582 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ARG B 588 " --> pdb=" O GLU B 584 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N ASP B 589 " --> pdb=" O ARG B 585 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LEU B 592 " --> pdb=" O ARG B 588 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU B 593 " --> pdb=" O ASP B 589 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLY B 594 " --> pdb=" O GLN B 590 " (cutoff:3.500A) Processing helix chain 'B' and resid 618 through 622 Processing helix chain 'B' and resid 627 through 635 removed outlier: 4.212A pdb=" N LYS B 633 " --> pdb=" O LEU B 629 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N GLU B 634 " --> pdb=" O GLN B 630 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE B 635 " --> pdb=" O TRP B 631 " (cutoff:3.500A) Processing helix chain 'B' and resid 638 through 661 removed outlier: 3.600A pdb=" N ILE B 642 " --> pdb=" O TYR B 638 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLY B 644 " --> pdb=" O GLN B 640 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU B 647 " --> pdb=" O TYR B 643 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU B 648 " --> pdb=" O GLY B 644 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N GLN B 650 " --> pdb=" O LEU B 646 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASN B 651 " --> pdb=" O GLU B 647 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N GLN B 652 " --> pdb=" O GLU B 648 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N GLN B 653 " --> pdb=" O SER B 649 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LYS B 655 " --> pdb=" O ASN B 651 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ASP B 659 " --> pdb=" O LYS B 655 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU B 661 " --> pdb=" O GLU B 657 " (cutoff:3.500A) Processing helix chain 'C' and resid 536 through 542 removed outlier: 4.493A pdb=" N GLN C 540 " --> pdb=" O THR C 536 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ARG C 542 " --> pdb=" O THR C 538 " (cutoff:3.500A) Processing helix chain 'C' and resid 570 through 574 removed outlier: 3.597A pdb=" N LYS C 574 " --> pdb=" O VAL C 570 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 570 through 574' Processing helix chain 'C' and resid 579 through 596 removed outlier: 3.825A pdb=" N VAL C 583 " --> pdb=" O ARG C 579 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLU C 584 " --> pdb=" O VAL C 580 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N ASP C 589 " --> pdb=" O ARG C 585 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN C 591 " --> pdb=" O LEU C 587 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N LEU C 592 " --> pdb=" O ARG C 588 " (cutoff:3.500A) Processing helix chain 'C' and resid 618 through 622 Processing helix chain 'C' and resid 627 through 635 removed outlier: 4.299A pdb=" N LYS C 633 " --> pdb=" O LEU C 629 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLU C 634 " --> pdb=" O GLN C 630 " (cutoff:3.500A) removed outlier: 4.079A pdb=" N ILE C 635 " --> pdb=" O TRP C 631 " (cutoff:3.500A) Processing helix chain 'C' and resid 638 through 663 removed outlier: 3.848A pdb=" N ILE C 642 " --> pdb=" O TYR C 638 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLY C 644 " --> pdb=" O GLN C 640 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N GLU C 647 " --> pdb=" O TYR C 643 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N GLU C 648 " --> pdb=" O GLY C 644 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLN C 650 " --> pdb=" O LEU C 646 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ASN C 651 " --> pdb=" O GLU C 647 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N GLN C 653 " --> pdb=" O SER C 649 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS C 655 " --> pdb=" O ASN C 651 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ASN C 656 " --> pdb=" O GLN C 652 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU C 661 " --> pdb=" O GLU C 657 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N ALA C 662 " --> pdb=" O GLN C 658 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N LEU C 663 " --> pdb=" O ASP C 659 " (cutoff:3.500A) Processing helix chain 'E' and resid 99 through 113 removed outlier: 3.523A pdb=" N GLN E 103 " --> pdb=" O ASN E 99 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N MET E 104 " --> pdb=" O MET E 100 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N THR E 106 " --> pdb=" O GLU E 102 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ASP E 113 " --> pdb=" O ILE E 109 " (cutoff:3.500A) Processing helix chain 'E' and resid 335 through 342 Processing helix chain 'E' and resid 342 through 351 removed outlier: 3.825A pdb=" N VAL E 346 " --> pdb=" O LEU E 342 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS E 351 " --> pdb=" O LYS E 347 " (cutoff:3.500A) Processing helix chain 'E' and resid 475 through 480 removed outlier: 4.111A pdb=" N TRP E 479 " --> pdb=" O MET E 475 " (cutoff:3.500A) Processing helix chain 'F' and resid 100 through 113 removed outlier: 4.276A pdb=" N THR F 106 " --> pdb=" O GLU F 102 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ILE F 109 " --> pdb=" O HIS F 105 " (cutoff:3.500A) Processing helix chain 'F' and resid 122 through 126 removed outlier: 3.784A pdb=" N LEU F 125 " --> pdb=" O LEU F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 335 through 350 removed outlier: 3.591A pdb=" N VAL F 346 " --> pdb=" O LEU F 342 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LYS F 347 " --> pdb=" O GLY F 343 " (cutoff:3.500A) Processing helix chain 'F' and resid 351 through 353 No H-bonds generated for 'chain 'F' and resid 351 through 353' Processing helix chain 'F' and resid 475 through 480 removed outlier: 4.155A pdb=" N TRP F 479 " --> pdb=" O MET F 475 " (cutoff:3.500A) Processing helix chain 'G' and resid 99 through 113 removed outlier: 3.863A pdb=" N THR G 106 " --> pdb=" O GLU G 102 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 126 removed outlier: 3.529A pdb=" N LEU G 125 " --> pdb=" O LEU G 122 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N CYS G 126 " --> pdb=" O THR G 123 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 122 through 126' Processing helix chain 'G' and resid 334 through 350 removed outlier: 3.602A pdb=" N VAL G 346 " --> pdb=" O LEU G 342 " (cutoff:3.500A) Processing helix chain 'G' and resid 475 through 480 removed outlier: 4.061A pdb=" N TRP G 479 " --> pdb=" O MET G 475 " (cutoff:3.500A) Processing helix chain 'J' and resid 83 through 87 removed outlier: 3.921A pdb=" N THR J 87 " --> pdb=" O ASP J 84 " (cutoff:3.500A) Processing helix chain 'M' and resid 83 through 87 removed outlier: 3.672A pdb=" N THR M 87 " --> pdb=" O ASP M 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 83 through 87 removed outlier: 4.159A pdb=" N THR O 87 " --> pdb=" O SER O 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 79 through 83 removed outlier: 3.997A pdb=" N PHE P 83 " --> pdb=" O ALA P 80 " (cutoff:3.500A) Processing helix chain 'Q' and resid 83 through 87 removed outlier: 4.127A pdb=" N THR Q 87 " --> pdb=" O SER Q 84 " (cutoff:3.500A) Processing helix chain 'R' and resid 79 through 83 Processing helix chain 'T' and resid 79 through 83 removed outlier: 3.612A pdb=" N PHE T 83 " --> pdb=" O ALA T 80 " (cutoff:3.500A) Processing helix chain 'I' and resid 78 through 82 Processing helix chain 'L' and resid 78 through 82 removed outlier: 3.594A pdb=" N ASP L 81 " --> pdb=" O GLN L 78 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N GLU L 82 " --> pdb=" O THR L 79 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 78 through 82' Processing helix chain 'N' and resid 78 through 82 Processing sheet with id=AA1, first strand: chain 'A' and resid 603 through 609 removed outlier: 3.617A pdb=" N THR A 606 " --> pdb=" O VAL E 36 " (cutoff:3.500A) removed outlier: 5.673A pdb=" N VAL E 36 " --> pdb=" O THR A 606 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 603 through 609 removed outlier: 8.577A pdb=" N CYS B 604 " --> pdb=" O TYR G 40 " (cutoff:3.500A) removed outlier: 8.165A pdb=" N TYR G 40 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 7.630A pdb=" N THR B 606 " --> pdb=" O VAL G 38 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N VAL G 38 " --> pdb=" O THR B 606 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N VAL B 608 " --> pdb=" O VAL G 36 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 603 through 609 removed outlier: 8.226A pdb=" N CYS C 604 " --> pdb=" O TYR F 40 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N TYR F 40 " --> pdb=" O CYS C 604 " (cutoff:3.500A) removed outlier: 7.461A pdb=" N THR C 606 " --> pdb=" O VAL F 38 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N VAL F 38 " --> pdb=" O THR C 606 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N VAL C 608 " --> pdb=" O VAL F 36 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 45 through 47 removed outlier: 3.693A pdb=" N ILE E 225 " --> pdb=" O VAL E 245 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 66 through 67 removed outlier: 7.475A pdb=" N HIS E 66 " --> pdb=" O SER E 209 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'E' and resid 91 through 94 removed outlier: 3.888A pdb=" N GLU E 91 " --> pdb=" O CYS E 239 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N PHE E 93 " --> pdb=" O GLY E 237 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 170 through 177 removed outlier: 3.748A pdb=" N THR E 132 " --> pdb=" O ASN E 156 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 271 through 274 removed outlier: 3.500A pdb=" N LEU E 454 " --> pdb=" O ILE E 284 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 292 through 294 Processing sheet with id=AB1, first strand: chain 'E' and resid 307 through 312 removed outlier: 3.688A pdb=" N ILE E 309 " --> pdb=" O GLN E 315 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N GLN E 315 " --> pdb=" O ILE E 309 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 329 through 334 removed outlier: 4.210A pdb=" N ALA E 329 " --> pdb=" O CYS E 418 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N PHE E 382 " --> pdb=" O LYS E 421 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N GLU E 381 " --> pdb=" O CYS E 378 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N CYS E 378 " --> pdb=" O GLU E 381 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'F' and resid 45 through 47 Processing sheet with id=AB4, first strand: chain 'F' and resid 66 through 67 removed outlier: 6.784A pdb=" N HIS F 66 " --> pdb=" O SER F 209 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'F' and resid 84 through 85 Processing sheet with id=AB6, first strand: chain 'F' and resid 91 through 94 removed outlier: 4.063A pdb=" N GLU F 91 " --> pdb=" O CYS F 239 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE F 93 " --> pdb=" O GLY F 237 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'F' and resid 129 through 131 removed outlier: 3.576A pdb=" N CYS F 131 " --> pdb=" O LYS F 189 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LYS F 189 " --> pdb=" O CYS F 131 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 154 through 155 Processing sheet with id=AB9, first strand: chain 'F' and resid 158 through 161 Processing sheet with id=AC1, first strand: chain 'F' and resid 200 through 203 removed outlier: 6.634A pdb=" N ALA F 200 " --> pdb=" O ALA F 433 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N TYR F 435 " --> pdb=" O ALA F 200 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N THR F 202 " --> pdb=" O TYR F 435 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 271 through 273 removed outlier: 3.671A pdb=" N ILE F 284 " --> pdb=" O LEU F 454 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 416 through 418 removed outlier: 3.518A pdb=" N CYS F 331 " --> pdb=" O LEU F 416 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N ALA F 329 " --> pdb=" O CYS F 418 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE F 443 " --> pdb=" O ARG F 298 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 304 through 308 Processing sheet with id=AC5, first strand: chain 'F' and resid 358 through 360 Processing sheet with id=AC6, first strand: chain 'F' and resid 374 through 378 removed outlier: 3.944A pdb=" N CYS F 385 " --> pdb=" O HIS F 374 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N CYS F 378 " --> pdb=" O GLU F 381 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N GLU F 381 " --> pdb=" O CYS F 378 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N PHE F 382 " --> pdb=" O LYS F 421 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'G' and resid 45 through 47 Processing sheet with id=AC8, first strand: chain 'G' and resid 66 through 67 removed outlier: 7.103A pdb=" N HIS G 66 " --> pdb=" O SER G 209 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'G' and resid 84 through 86 removed outlier: 3.642A pdb=" N LEU G 86 " --> pdb=" O VAL G 242 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N VAL G 242 " --> pdb=" O LEU G 86 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'G' and resid 91 through 94 removed outlier: 3.966A pdb=" N GLU G 91 " --> pdb=" O CYS G 239 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY G 237 " --> pdb=" O PHE G 93 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'G' and resid 129 through 131 removed outlier: 3.608A pdb=" N LYS G 189 " --> pdb=" O CYS G 131 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'G' and resid 154 through 155 removed outlier: 3.500A pdb=" N PHE G 176 " --> pdb=" O LYS G 155 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'G' and resid 158 through 162 Processing sheet with id=AD5, first strand: chain 'G' and resid 259 through 261 removed outlier: 5.734A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU G 452 " --> pdb=" O VAL G 286 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE G 284 " --> pdb=" O LEU G 454 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N MET G 271 " --> pdb=" O GLN G 287 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'G' and resid 259 through 261 removed outlier: 5.734A pdb=" N LEU G 260 " --> pdb=" O THR G 450 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'G' and resid 374 through 375 removed outlier: 3.529A pdb=" N LEU G 416 " --> pdb=" O CYS G 331 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N CYS G 331 " --> pdb=" O LEU G 416 " (cutoff:3.500A) removed outlier: 4.072A pdb=" N ALA G 329 " --> pdb=" O CYS G 418 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ILE G 443 " --> pdb=" O ARG G 298 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 304 through 307 Processing sheet with id=AD9, first strand: chain 'G' and resid 423 through 424 Processing sheet with id=AE1, first strand: chain 'H' and resid 3 through 6 removed outlier: 3.567A pdb=" N GLN H 3 " --> pdb=" O SER H 25 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER H 25 " --> pdb=" O GLN H 3 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 18 through 20 removed outlier: 3.501A pdb=" N LEU H 18 " --> pdb=" O LEU H 82 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N LEU H 82 " --> pdb=" O LEU H 18 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'H' and resid 47 through 50 removed outlier: 5.702A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY H 49 " --> pdb=" O TRP H 36 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ARG H 94 " --> pdb=" O PHE H 102 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N PHE H 102 " --> pdb=" O ARG H 94 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'H' and resid 47 through 50 removed outlier: 5.702A pdb=" N TRP H 47 " --> pdb=" O ARG H 38 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N ARG H 38 " --> pdb=" O TRP H 47 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N GLY H 49 " --> pdb=" O TRP H 36 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'J' and resid 5 through 7 removed outlier: 3.608A pdb=" N SER J 7 " --> pdb=" O THR J 21 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N THR J 21 " --> pdb=" O SER J 7 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N LEU J 18 " --> pdb=" O LEU J 82 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'J' and resid 12 through 13 removed outlier: 6.656A pdb=" N VAL J 12 " --> pdb=" O SER J 112 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'J' and resid 47 through 50 removed outlier: 4.934A pdb=" N TRP J 47 " --> pdb=" O ARG J 38 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ARG J 38 " --> pdb=" O TRP J 47 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLY J 49 " --> pdb=" O TRP J 36 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ARG J 94 " --> pdb=" O PHE J 102 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N PHE J 102 " --> pdb=" O ARG J 94 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'J' and resid 47 through 50 removed outlier: 4.934A pdb=" N TRP J 47 " --> pdb=" O ARG J 38 " (cutoff:3.500A) removed outlier: 6.166A pdb=" N ARG J 38 " --> pdb=" O TRP J 47 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N GLY J 49 " --> pdb=" O TRP J 36 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ALA J 88 " --> pdb=" O VAL J 109 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N VAL J 109 " --> pdb=" O ALA J 88 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'M' and resid 5 through 7 Processing sheet with id=AF1, first strand: chain 'M' and resid 47 through 50 removed outlier: 5.371A pdb=" N TRP M 47 " --> pdb=" O ARG M 38 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ARG M 38 " --> pdb=" O TRP M 47 " (cutoff:3.500A) removed outlier: 3.968A pdb=" N GLY M 49 " --> pdb=" O TRP M 36 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ALA M 88 " --> pdb=" O VAL M 109 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'O' and resid 3 through 6 removed outlier: 3.589A pdb=" N GLU O 81 " --> pdb=" O LEU O 68 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LEU O 68 " --> pdb=" O GLU O 81 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'O' and resid 10 through 12 removed outlier: 6.826A pdb=" N VAL O 35 " --> pdb=" O GLN O 50 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLN O 50 " --> pdb=" O VAL O 35 " (cutoff:3.500A) removed outlier: 6.838A pdb=" N TRP O 36 " --> pdb=" O ILE O 48 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'O' and resid 10 through 12 Processing sheet with id=AF5, first strand: chain 'O' and resid 100E through 100F removed outlier: 3.628A pdb=" N VAL O 100I" --> pdb=" O HIS O 100F" (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'P' and resid 11 through 12 removed outlier: 6.795A pdb=" N LEU P 11 " --> pdb=" O GLU P 105 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF6 Processing sheet with id=AF7, first strand: chain 'P' and resid 19 through 24 Processing sheet with id=AF8, first strand: chain 'P' and resid 48 through 49 Processing sheet with id=AF9, first strand: chain 'Q' and resid 3 through 6 removed outlier: 3.511A pdb=" N VAL Q 18 " --> pdb=" O ILE Q 82 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N SER Q 70 " --> pdb=" O SER Q 79 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'Q' and resid 10 through 12 removed outlier: 3.510A pdb=" N GLU Q 10 " --> pdb=" O LEU Q 108 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA Q 88 " --> pdb=" O ILE Q 109 " (cutoff:3.500A) removed outlier: 9.067A pdb=" N TYR Q 33 " --> pdb=" O TRP Q 52 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N TRP Q 52 " --> pdb=" O TYR Q 33 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N VAL Q 35 " --> pdb=" O GLN Q 50 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N GLN Q 50 " --> pdb=" O VAL Q 35 " (cutoff:3.500A) removed outlier: 6.790A pdb=" N TRP Q 36 " --> pdb=" O ILE Q 48 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'Q' and resid 10 through 12 removed outlier: 3.510A pdb=" N GLU Q 10 " --> pdb=" O LEU Q 108 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ALA Q 88 " --> pdb=" O ILE Q 109 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'Q' and resid 100E through 100F removed outlier: 3.564A pdb=" N VAL Q 100I" --> pdb=" O HIS Q 100F" (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'R' and resid 5 through 7 removed outlier: 3.937A pdb=" N ARG R 24 " --> pdb=" O THR R 5 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N THR R 72 " --> pdb=" O SER R 65 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'R' and resid 11 through 12 removed outlier: 7.446A pdb=" N LEU R 11 " --> pdb=" O GLU R 105 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG5 Processing sheet with id=AG6, first strand: chain 'R' and resid 33 through 35 Processing sheet with id=AG7, first strand: chain 'R' and resid 48 through 49 Processing sheet with id=AG8, first strand: chain 'S' and resid 3 through 6 Processing sheet with id=AG9, first strand: chain 'S' and resid 10 through 12 removed outlier: 3.517A pdb=" N ALA S 88 " --> pdb=" O ILE S 109 " (cutoff:3.500A) removed outlier: 6.841A pdb=" N VAL S 35 " --> pdb=" O GLN S 50 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N GLN S 50 " --> pdb=" O VAL S 35 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N TRP S 36 " --> pdb=" O ILE S 48 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'T' and resid 5 through 7 removed outlier: 3.809A pdb=" N ARG T 24 " --> pdb=" O THR T 5 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N THR T 72 " --> pdb=" O SER T 65 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'T' and resid 10 through 12 removed outlier: 3.766A pdb=" N THR T 102 " --> pdb=" O PHE T 86 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE T 86 " --> pdb=" O THR T 102 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'T' and resid 33 through 35 Processing sheet with id=AH4, first strand: chain 'T' and resid 48 through 49 Processing sheet with id=AH5, first strand: chain 'I' and resid 17 through 21 removed outlier: 3.556A pdb=" N VAL I 18 " --> pdb=" O ILE I 74 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'I' and resid 44 through 47 removed outlier: 5.677A pdb=" N LEU I 45 " --> pdb=" O GLN I 36 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N GLN I 36 " --> pdb=" O LEU I 45 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'L' and resid 17 through 21 Processing sheet with id=AH8, first strand: chain 'L' and resid 44 through 47 removed outlier: 5.727A pdb=" N LEU L 45 " --> pdb=" O GLN L 36 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N GLN L 36 " --> pdb=" O LEU L 45 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'N' and resid 17 through 21 removed outlier: 3.805A pdb=" N VAL N 18 " --> pdb=" O ILE N 74 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'N' and resid 44 through 47 removed outlier: 6.666A pdb=" N TRP N 34 " --> pdb=" O LEU N 46 " (cutoff:3.500A) 592 hydrogen bonds defined for protein. 1500 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: 8.72 Time building geometry restraints manager: 12.02 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.35: 7927 1.35 - 1.48: 7313 1.48 - 1.61: 10595 1.61 - 1.74: 0 1.74 - 1.87: 174 Bond restraints: 26009 Sorted by residual: bond pdb=" C1 MAN e 5 " pdb=" C2 MAN e 5 " ideal model delta sigma weight residual 1.526 1.594 -0.068 2.00e-02 2.50e+03 1.16e+01 bond pdb=" C1 BMA e 3 " pdb=" C2 BMA e 3 " ideal model delta sigma weight residual 1.519 1.585 -0.066 2.00e-02 2.50e+03 1.09e+01 bond pdb=" C PHE G 468 " pdb=" N ARG G 469 " ideal model delta sigma weight residual 1.331 1.249 0.082 2.83e-02 1.25e+03 8.46e+00 bond pdb=" C1 NAG e 1 " pdb=" O5 NAG e 1 " ideal model delta sigma weight residual 1.406 1.455 -0.049 2.00e-02 2.50e+03 6.07e+00 bond pdb=" C ASN F 195 " pdb=" N CYS F 196 " ideal model delta sigma weight residual 1.332 1.300 0.033 1.40e-02 5.10e+03 5.51e+00 ... (remaining 26004 not shown) Histogram of bond angle deviations from ideal: 96.96 - 104.39: 327 104.39 - 111.83: 13205 111.83 - 119.26: 8655 119.26 - 126.70: 12682 126.70 - 134.13: 488 Bond angle restraints: 35357 Sorted by residual: angle pdb=" C ALA G 204 " pdb=" N CYS G 205 " pdb=" CA CYS G 205 " ideal model delta sigma weight residual 122.48 107.69 14.79 1.77e+00 3.19e-01 6.98e+01 angle pdb=" N ILE F 277 " pdb=" CA ILE F 277 " pdb=" C ILE F 277 " ideal model delta sigma weight residual 113.53 105.71 7.82 9.80e-01 1.04e+00 6.36e+01 angle pdb=" C ALA F 204 " pdb=" N CYS F 205 " pdb=" CA CYS F 205 " ideal model delta sigma weight residual 122.56 113.24 9.32 1.34e+00 5.57e-01 4.84e+01 angle pdb=" N SER J 79 " pdb=" CA SER J 79 " pdb=" C SER J 79 " ideal model delta sigma weight residual 110.91 118.80 -7.89 1.17e+00 7.31e-01 4.54e+01 angle pdb=" N LEU L 94 " pdb=" CA LEU L 94 " pdb=" CB LEU L 94 " ideal model delta sigma weight residual 114.17 107.24 6.93 1.14e+00 7.69e-01 3.69e+01 ... (remaining 35352 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.05: 15811 24.05 - 48.10: 907 48.10 - 72.15: 196 72.15 - 96.20: 100 96.20 - 120.25: 59 Dihedral angle restraints: 17073 sinusoidal: 8286 harmonic: 8787 Sorted by residual: dihedral pdb=" CA ASP I 49 " pdb=" C ASP I 49 " pdb=" N ASN I 50 " pdb=" CA ASN I 50 " ideal model delta harmonic sigma weight residual 180.00 -129.95 -50.05 0 5.00e+00 4.00e-02 1.00e+02 dihedral pdb=" CA ASP L 49 " pdb=" C ASP L 49 " pdb=" N ASN L 50 " pdb=" CA ASN L 50 " ideal model delta harmonic sigma weight residual 180.00 -130.53 -49.47 0 5.00e+00 4.00e-02 9.79e+01 dihedral pdb=" CB CYS F 54 " pdb=" SG CYS F 54 " pdb=" SG CYS F 74 " pdb=" CB CYS F 74 " ideal model delta sinusoidal sigma weight residual -86.00 0.35 -86.35 1 1.00e+01 1.00e-02 8.99e+01 ... (remaining 17070 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.123: 4181 0.123 - 0.246: 164 0.246 - 0.369: 14 0.369 - 0.492: 3 0.492 - 0.615: 1 Chirality restraints: 4363 Sorted by residual: chirality pdb=" C1 NAG G 604 " pdb=" ND2 ASN G 301 " pdb=" C2 NAG G 604 " pdb=" O5 NAG G 604 " both_signs ideal model delta sigma weight residual False -2.40 -1.79 -0.61 2.00e-01 2.50e+01 9.44e+00 chirality pdb=" C1 NAG e 1 " pdb=" ND2 ASN F 276 " pdb=" C2 NAG e 1 " pdb=" O5 NAG e 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.84 0.44 2.00e-01 2.50e+01 4.79e+00 chirality pdb=" C1 NAG b 1 " pdb=" ND2 ASN F 156 " pdb=" C2 NAG b 1 " pdb=" O5 NAG b 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.00 -0.40 2.00e-01 2.50e+01 4.06e+00 ... (remaining 4360 not shown) Planarity restraints: 4358 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN F 276 " -0.017 2.00e-02 2.50e+03 5.54e-02 3.83e+01 pdb=" CG ASN F 276 " 0.076 2.00e-02 2.50e+03 pdb=" OD1 ASN F 276 " -0.063 2.00e-02 2.50e+03 pdb=" ND2 ASN F 276 " 0.054 2.00e-02 2.50e+03 pdb=" C1 NAG e 1 " -0.050 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN F 276 " -0.018 2.00e-02 2.50e+03 3.70e-02 1.37e+01 pdb=" CG ASN F 276 " 0.064 2.00e-02 2.50e+03 pdb=" OD1 ASN F 276 " -0.024 2.00e-02 2.50e+03 pdb=" ND2 ASN F 276 " -0.022 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA N 13 " -0.052 5.00e-02 4.00e+02 7.71e-02 9.51e+00 pdb=" N PRO N 14 " 0.133 5.00e-02 4.00e+02 pdb=" CA PRO N 14 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO N 14 " -0.043 5.00e-02 4.00e+02 ... (remaining 4355 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 620 2.66 - 3.22: 23200 3.22 - 3.78: 34166 3.78 - 4.34: 47620 4.34 - 4.90: 82502 Nonbonded interactions: 188108 Sorted by model distance: nonbonded pdb=" OH TYR R 36 " pdb=" OE1 GLN R 89 " model vdw 2.097 2.440 nonbonded pdb=" NH2 ARG Q 64 " pdb=" O2 MAN c 8 " model vdw 2.101 2.520 nonbonded pdb=" O ASN O 35A" pdb=" OG1 THR O 93 " model vdw 2.112 2.440 nonbonded pdb=" OH TYR P 36 " pdb=" OE1 GLN P 89 " model vdw 2.116 2.440 nonbonded pdb=" NZ LYS G 232 " pdb=" OE1 GLU G 268 " model vdw 2.132 2.520 ... (remaining 188103 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' } ncs_group { reference = (chain 'D' and resid 1 through 3) selection = (chain 'V' and resid 1 through 3) selection = (chain 'b' and resid 1 through 3) } ncs_group { reference = (chain 'E' and (resid 34 through 504 or resid 601 through 607)) selection = (chain 'F' and (resid 34 through 504 or resid 601 through 607)) selection = chain 'G' } ncs_group { reference = chain 'H' selection = chain 'J' selection = chain 'M' } ncs_group { reference = chain 'I' selection = chain 'L' selection = chain 'N' } ncs_group { reference = (chain 'K' and resid 1 through 2) selection = (chain 'U' and resid 1 through 2) selection = (chain 'X' and resid 1 through 2) selection = (chain 'Y' and resid 1 through 2) } ncs_group { reference = chain 'O' selection = chain 'Q' selection = chain 'S' } ncs_group { reference = chain 'P' selection = chain 'R' selection = chain 'T' } ncs_group { reference = (chain 'W' and (resid 2 or resid 5 through 9)) selection = (chain 'c' and (resid 1 or resid 4 through 8)) selection = (chain 'j' and (resid 1 or resid 4 through 8)) } ncs_group { reference = (chain 'Z' and (resid 2 or resid 5 through 7)) selection = (chain 'f' and (resid 2 or resid 5 through 7)) selection = (chain 'n' and (resid 1 or resid 4 through 6)) } ncs_group { reference = chain 'a' selection = chain 'd' selection = chain 'g' selection = chain 'h' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'p' } ncs_group { reference = chain 'e' selection = chain 'i' selection = chain 'l' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.190 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 7.910 Check model and map are aligned: 0.410 Set scattering table: 0.250 Process input model: 64.570 Find NCS groups from input model: 1.730 Set up NCS constraints: 0.390 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 79.460 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8377 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.082 26009 Z= 0.556 Angle : 1.060 14.807 35357 Z= 0.545 Chirality : 0.061 0.615 4363 Planarity : 0.005 0.077 4300 Dihedral : 17.735 120.248 11292 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.40 % Allowed : 12.47 % Favored : 87.13 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.85 % Twisted General : 0.65 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.58 (0.14), residues: 2991 helix: -4.22 (0.16), residues: 351 sheet: -1.51 (0.18), residues: 921 loop : -2.52 (0.14), residues: 1719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP J 36 HIS 0.008 0.002 HIS O 100F PHE 0.028 0.002 PHE F 159 TYR 0.032 0.002 TYR M 52 ARG 0.012 0.001 ARG T 24 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 362 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 362 time to evaluate : 3.006 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 626 MET cc_start: 0.9148 (mtt) cc_final: 0.8641 (mtt) REVERT: E 72 HIS cc_start: 0.5823 (p90) cc_final: 0.5332 (p90) REVERT: E 342 LEU cc_start: 0.9140 (tp) cc_final: 0.8857 (tt) REVERT: F 342 LEU cc_start: 0.9211 (tp) cc_final: 0.8965 (tp) REVERT: M 91 TYR cc_start: 0.6585 (m-80) cc_final: 0.6381 (m-10) REVERT: P 61 ARG cc_start: 0.8306 (mtm110) cc_final: 0.8083 (mtm110) REVERT: Q 10 GLU cc_start: 0.7942 (tm-30) cc_final: 0.7671 (tm-30) REVERT: S 86 ASP cc_start: 0.8284 (m-30) cc_final: 0.8038 (m-30) REVERT: T 27 GLN cc_start: 0.8304 (mt0) cc_final: 0.7971 (pt0) REVERT: I 53 ARG cc_start: 0.7736 (ttp80) cc_final: 0.7516 (ttp80) REVERT: L 20 ILE cc_start: 0.7841 (mm) cc_final: 0.7589 (mm) REVERT: N 84 ASP cc_start: 0.7175 (m-30) cc_final: 0.6698 (t0) REVERT: N 86 TYR cc_start: 0.6712 (m-80) cc_final: 0.6439 (m-80) outliers start: 0 outliers final: 0 residues processed: 362 average time/residue: 0.3785 time to fit residues: 216.2508 Evaluate side-chains 297 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 297 time to evaluate : 2.275 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 250 optimal weight: 2.9990 chunk 225 optimal weight: 10.0000 chunk 124 optimal weight: 4.9990 chunk 76 optimal weight: 0.8980 chunk 151 optimal weight: 8.9990 chunk 120 optimal weight: 0.8980 chunk 232 optimal weight: 3.9990 chunk 90 optimal weight: 1.9990 chunk 141 optimal weight: 2.9990 chunk 173 optimal weight: 3.9990 chunk 269 optimal weight: 20.0000 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 591 GLN B 625 ASN E 195 ASN E 425 ASN ** J 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 79 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8299 moved from start: 0.1111 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 26009 Z= 0.238 Angle : 0.756 11.110 35357 Z= 0.382 Chirality : 0.050 0.294 4363 Planarity : 0.005 0.062 4300 Dihedral : 14.497 111.059 5982 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 8.28 Ramachandran Plot: Outliers : 0.37 % Allowed : 8.36 % Favored : 91.27 % Rotamer: Outliers : 1.65 % Allowed : 8.54 % Favored : 89.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.48 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.07 (0.14), residues: 2991 helix: -3.46 (0.20), residues: 366 sheet: -1.01 (0.18), residues: 900 loop : -2.36 (0.14), residues: 1725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP M 47 HIS 0.005 0.001 HIS O 100F PHE 0.013 0.001 PHE S 91 TYR 0.024 0.002 TYR M 52 ARG 0.004 0.000 ARG T 24 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 333 time to evaluate : 2.845 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 577 GLN cc_start: 0.7460 (OUTLIER) cc_final: 0.7252 (mt0) REVERT: F 195 ASN cc_start: 0.7644 (m-40) cc_final: 0.7403 (m110) REVERT: J 3 GLN cc_start: 0.7801 (mt0) cc_final: 0.7510 (mp10) REVERT: J 78 PHE cc_start: 0.8515 (OUTLIER) cc_final: 0.7652 (m-80) REVERT: M 91 TYR cc_start: 0.6635 (m-80) cc_final: 0.6430 (m-10) REVERT: Q 10 GLU cc_start: 0.7777 (tm-30) cc_final: 0.7321 (tm-30) REVERT: T 27 GLN cc_start: 0.8282 (mt0) cc_final: 0.7931 (pt0) REVERT: T 70 ASP cc_start: 0.7645 (m-30) cc_final: 0.6956 (p0) REVERT: I 33 PHE cc_start: 0.6842 (m-80) cc_final: 0.6595 (m-80) REVERT: I 102 ARG cc_start: 0.6885 (mmm-85) cc_final: 0.6602 (mmm-85) REVERT: L 20 ILE cc_start: 0.7717 (mm) cc_final: 0.7426 (mm) REVERT: N 18 VAL cc_start: 0.6827 (p) cc_final: 0.6489 (t) outliers start: 43 outliers final: 32 residues processed: 356 average time/residue: 0.3492 time to fit residues: 197.9412 Evaluate side-chains 333 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 299 time to evaluate : 2.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 325 ASP Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 101 GLU Chi-restraints excluded: chain M residue 100 ASN Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 72 VAL Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 94 THR Chi-restraints excluded: chain R residue 17 ASP Chi-restraints excluded: chain R residue 23 CYS Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 19 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 149 optimal weight: 6.9990 chunk 83 optimal weight: 4.9990 chunk 224 optimal weight: 3.9990 chunk 183 optimal weight: 5.9990 chunk 74 optimal weight: 30.0000 chunk 270 optimal weight: 6.9990 chunk 291 optimal weight: 20.0000 chunk 240 optimal weight: 6.9990 chunk 267 optimal weight: 8.9990 chunk 92 optimal weight: 0.9980 chunk 216 optimal weight: 10.0000 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 652 GLN E 66 HIS ** G 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 50 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8366 moved from start: 0.1230 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.067 26009 Z= 0.437 Angle : 0.836 11.318 35357 Z= 0.416 Chirality : 0.053 0.284 4363 Planarity : 0.005 0.062 4300 Dihedral : 13.398 109.002 5982 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 8.52 Ramachandran Plot: Outliers : 0.40 % Allowed : 11.53 % Favored : 88.06 % Rotamer: Outliers : 3.23 % Allowed : 12.61 % Favored : 84.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.51 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.06 (0.14), residues: 2991 helix: -3.24 (0.21), residues: 372 sheet: -1.00 (0.18), residues: 894 loop : -2.40 (0.14), residues: 1725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP M 47 HIS 0.008 0.002 HIS M 98 PHE 0.020 0.002 PHE F 53 TYR 0.028 0.002 TYR M 52 ARG 0.004 0.000 ARG F 298 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 376 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 292 time to evaluate : 2.814 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 577 GLN cc_start: 0.7495 (OUTLIER) cc_final: 0.7263 (mt0) REVERT: E 66 HIS cc_start: 0.7503 (OUTLIER) cc_final: 0.6969 (m-70) REVERT: F 161 MET cc_start: 0.7846 (tpp) cc_final: 0.7554 (tpp) REVERT: J 78 PHE cc_start: 0.8777 (OUTLIER) cc_final: 0.7873 (m-80) REVERT: J 111 VAL cc_start: 0.6174 (OUTLIER) cc_final: 0.5783 (m) REVERT: M 91 TYR cc_start: 0.6546 (m-80) cc_final: 0.6334 (m-10) REVERT: Q 10 GLU cc_start: 0.7767 (tm-30) cc_final: 0.7304 (tm-30) REVERT: Q 11 VAL cc_start: 0.7359 (OUTLIER) cc_final: 0.6892 (t) REVERT: R 77 ASN cc_start: 0.7558 (m-40) cc_final: 0.7352 (t0) REVERT: T 27 GLN cc_start: 0.8278 (mt0) cc_final: 0.7934 (pt0) REVERT: T 70 ASP cc_start: 0.7676 (m-30) cc_final: 0.7082 (p0) REVERT: I 33 PHE cc_start: 0.6897 (m-80) cc_final: 0.6689 (m-80) REVERT: I 102 ARG cc_start: 0.6888 (mmm-85) cc_final: 0.6630 (mmm-85) REVERT: L 20 ILE cc_start: 0.7776 (mm) cc_final: 0.7474 (mm) REVERT: N 18 VAL cc_start: 0.6946 (p) cc_final: 0.6545 (t) outliers start: 84 outliers final: 60 residues processed: 348 average time/residue: 0.3479 time to fit residues: 193.2414 Evaluate side-chains 348 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 283 time to evaluate : 2.472 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 66 HIS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 182 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 201 ILE Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 254 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 46 GLU Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 101 GLU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 77 ILE Chi-restraints excluded: chain O residue 82 ILE Chi-restraints excluded: chain P residue 12 SER Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 72 VAL Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 94 THR Chi-restraints excluded: chain R residue 17 ASP Chi-restraints excluded: chain R residue 23 CYS Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 67 VAL Chi-restraints excluded: chain S residue 77 ILE Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 44 LYS Chi-restraints excluded: chain I residue 47 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain L residue 47 ILE Chi-restraints excluded: chain N residue 19 THR Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 266 optimal weight: 3.9990 chunk 203 optimal weight: 7.9990 chunk 140 optimal weight: 5.9990 chunk 29 optimal weight: 1.9990 chunk 128 optimal weight: 0.6980 chunk 181 optimal weight: 3.9990 chunk 271 optimal weight: 0.9990 chunk 287 optimal weight: 5.9990 chunk 141 optimal weight: 3.9990 chunk 256 optimal weight: 10.0000 chunk 77 optimal weight: 0.8980 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 607 ASN B 652 GLN E 66 HIS ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 3 HIS S 50 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8298 moved from start: 0.1574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 26009 Z= 0.208 Angle : 0.703 11.974 35357 Z= 0.350 Chirality : 0.049 0.294 4363 Planarity : 0.004 0.060 4300 Dihedral : 11.946 107.074 5982 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 7.62 Ramachandran Plot: Outliers : 0.30 % Allowed : 7.62 % Favored : 92.08 % Rotamer: Outliers : 3.00 % Allowed : 14.49 % Favored : 82.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.45 % 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: -2.82 (0.15), residues: 2991 helix: -2.79 (0.23), residues: 369 sheet: -0.97 (0.18), residues: 897 loop : -2.22 (0.14), residues: 1725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP M 47 HIS 0.024 0.001 HIS E 66 PHE 0.013 0.001 PHE I 61 TYR 0.022 0.001 TYR M 52 ARG 0.003 0.000 ARG F 504 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 385 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 307 time to evaluate : 2.751 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 577 GLN cc_start: 0.7454 (OUTLIER) cc_final: 0.7231 (mt0) REVERT: E 66 HIS cc_start: 0.7251 (OUTLIER) cc_final: 0.6799 (m-70) REVERT: E 275 GLU cc_start: 0.8451 (OUTLIER) cc_final: 0.8014 (tt0) REVERT: F 161 MET cc_start: 0.7760 (tpp) cc_final: 0.7483 (tpp) REVERT: H 100 GLU cc_start: 0.6406 (OUTLIER) cc_final: 0.5844 (pp20) REVERT: J 78 PHE cc_start: 0.8525 (OUTLIER) cc_final: 0.8033 (m-80) REVERT: J 100 GLU cc_start: 0.6513 (OUTLIER) cc_final: 0.6230 (pm20) REVERT: J 111 VAL cc_start: 0.6110 (OUTLIER) cc_final: 0.5714 (m) REVERT: Q 10 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7413 (tm-30) REVERT: Q 11 VAL cc_start: 0.7313 (OUTLIER) cc_final: 0.6735 (t) REVERT: R 77 ASN cc_start: 0.7595 (m-40) cc_final: 0.7293 (t0) REVERT: T 27 GLN cc_start: 0.8275 (mt0) cc_final: 0.7944 (pt0) REVERT: T 70 ASP cc_start: 0.7507 (m-30) cc_final: 0.6938 (p0) REVERT: I 48 ARG cc_start: 0.5548 (ptt90) cc_final: 0.5236 (ptt90) REVERT: I 102 ARG cc_start: 0.6793 (mmm-85) cc_final: 0.6538 (mmm-85) REVERT: L 20 ILE cc_start: 0.7786 (mm) cc_final: 0.7462 (mm) REVERT: L 86 TYR cc_start: 0.7153 (m-80) cc_final: 0.6875 (m-80) REVERT: N 18 VAL cc_start: 0.6932 (p) cc_final: 0.6506 (t) outliers start: 78 outliers final: 45 residues processed: 364 average time/residue: 0.3426 time to fit residues: 199.2952 Evaluate side-chains 342 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 289 time to evaluate : 2.507 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain A residue 652 GLN Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 66 HIS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 275 GLU Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 446 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 100 GLU Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain P residue 48 ILE Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 72 VAL Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 94 THR Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 67 VAL Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 44 LYS Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 239 optimal weight: 6.9990 chunk 162 optimal weight: 0.7980 chunk 4 optimal weight: 3.9990 chunk 213 optimal weight: 8.9990 chunk 118 optimal weight: 3.9990 chunk 244 optimal weight: 8.9990 chunk 198 optimal weight: 8.9990 chunk 0 optimal weight: 7.9990 chunk 146 optimal weight: 4.9990 chunk 257 optimal weight: 5.9990 chunk 72 optimal weight: 6.9990 overall best weight: 3.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 607 ASN B 652 GLN C 658 GLN E 66 HIS E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 50 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.1584 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.062 26009 Z= 0.383 Angle : 0.778 10.519 35357 Z= 0.387 Chirality : 0.051 0.283 4363 Planarity : 0.005 0.059 4300 Dihedral : 11.695 105.913 5982 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.33 % Allowed : 11.17 % Favored : 88.50 % Rotamer: Outliers : 4.04 % Allowed : 15.72 % Favored : 80.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.48 % 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: -2.81 (0.15), residues: 2991 helix: -2.77 (0.23), residues: 369 sheet: -1.04 (0.17), residues: 924 loop : -2.18 (0.14), residues: 1698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP F 96 HIS 0.013 0.002 HIS E 66 PHE 0.020 0.002 PHE F 53 TYR 0.025 0.002 TYR M 52 ARG 0.003 0.000 ARG F 298 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 395 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 290 time to evaluate : 2.287 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 577 GLN cc_start: 0.7449 (OUTLIER) cc_final: 0.7212 (mt0) REVERT: C 625 ASN cc_start: 0.8347 (t0) cc_final: 0.8085 (t0) REVERT: E 182 VAL cc_start: 0.8810 (OUTLIER) cc_final: 0.8606 (m) REVERT: E 275 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.8018 (tt0) REVERT: E 426 MET cc_start: 0.7988 (mtp) cc_final: 0.7502 (mmm) REVERT: F 161 MET cc_start: 0.7842 (tpp) cc_final: 0.7532 (tpp) REVERT: J 78 PHE cc_start: 0.8622 (OUTLIER) cc_final: 0.8157 (m-80) REVERT: J 100 GLU cc_start: 0.6802 (OUTLIER) cc_final: 0.6483 (pm20) REVERT: J 111 VAL cc_start: 0.6064 (OUTLIER) cc_final: 0.5669 (m) REVERT: Q 10 GLU cc_start: 0.7780 (tm-30) cc_final: 0.7401 (tm-30) REVERT: Q 11 VAL cc_start: 0.7363 (OUTLIER) cc_final: 0.6809 (t) REVERT: R 77 ASN cc_start: 0.7674 (m-40) cc_final: 0.7310 (t0) REVERT: T 27 GLN cc_start: 0.8306 (mt0) cc_final: 0.7983 (pt0) REVERT: T 70 ASP cc_start: 0.7606 (m-30) cc_final: 0.7014 (p0) REVERT: I 48 ARG cc_start: 0.5589 (ptt90) cc_final: 0.5367 (ptt90) REVERT: I 102 ARG cc_start: 0.6775 (mmm-85) cc_final: 0.6500 (mmm-85) REVERT: L 20 ILE cc_start: 0.7839 (mm) cc_final: 0.7523 (mm) REVERT: L 86 TYR cc_start: 0.7144 (m-80) cc_final: 0.6881 (m-80) REVERT: N 18 VAL cc_start: 0.6905 (p) cc_final: 0.6467 (t) outliers start: 105 outliers final: 75 residues processed: 369 average time/residue: 0.3444 time to fit residues: 202.2988 Evaluate side-chains 361 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 279 time to evaluate : 2.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 616 ASN Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 595 ILE Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 125 LEU Chi-restraints excluded: chain E residue 161 MET Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 182 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 201 ILE Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 275 GLU Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 445 CYS Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 125 LEU Chi-restraints excluded: chain F residue 182 VAL Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 342 LEU Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 420 ILE Chi-restraints excluded: chain F residue 446 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain G residue 475 MET Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 46 GLU Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 101 GLU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 80 LEU Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 77 ILE Chi-restraints excluded: chain P residue 48 ILE Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 72 VAL Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 94 THR Chi-restraints excluded: chain Q residue 100 MET Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 67 VAL Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain I residue 47 ILE Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 96 optimal weight: 0.7980 chunk 258 optimal weight: 1.9990 chunk 56 optimal weight: 5.9990 chunk 168 optimal weight: 8.9990 chunk 70 optimal weight: 0.0070 chunk 287 optimal weight: 10.0000 chunk 238 optimal weight: 2.9990 chunk 133 optimal weight: 1.9990 chunk 23 optimal weight: 4.9990 chunk 95 optimal weight: 0.9990 chunk 150 optimal weight: 7.9990 overall best weight: 1.1604 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 658 GLN E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8268 moved from start: 0.1927 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 26009 Z= 0.170 Angle : 0.664 9.935 35357 Z= 0.332 Chirality : 0.047 0.300 4363 Planarity : 0.004 0.060 4300 Dihedral : 10.629 103.716 5982 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 8.10 Ramachandran Plot: Outliers : 0.30 % Allowed : 7.29 % Favored : 92.41 % Rotamer: Outliers : 2.85 % Allowed : 17.53 % Favored : 79.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.45 % 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: -2.60 (0.15), residues: 2991 helix: -2.38 (0.24), residues: 369 sheet: -1.05 (0.18), residues: 918 loop : -1.98 (0.14), residues: 1704 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP M 47 HIS 0.004 0.001 HIS O 100F PHE 0.013 0.001 PHE I 61 TYR 0.017 0.001 TYR J 52 ARG 0.004 0.000 ARG J 66 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 379 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 305 time to evaluate : 2.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 626 MET cc_start: 0.9199 (mtt) cc_final: 0.8632 (mtt) REVERT: C 625 ASN cc_start: 0.8357 (t0) cc_final: 0.8148 (t0) REVERT: E 69 TRP cc_start: 0.7579 (m-90) cc_final: 0.7378 (m-90) REVERT: E 426 MET cc_start: 0.7684 (mtp) cc_final: 0.7067 (mmm) REVERT: F 99 ASN cc_start: 0.8557 (t0) cc_final: 0.8152 (t0) REVERT: F 161 MET cc_start: 0.7701 (tpp) cc_final: 0.6538 (tpt) REVERT: J 71 GLN cc_start: 0.8210 (pp30) cc_final: 0.7835 (pp30) REVERT: J 111 VAL cc_start: 0.6051 (OUTLIER) cc_final: 0.5663 (m) REVERT: M 53 ASN cc_start: 0.7436 (p0) cc_final: 0.6505 (t0) REVERT: Q 10 GLU cc_start: 0.7761 (tm-30) cc_final: 0.7466 (tm-30) REVERT: Q 68 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8195 (tt) REVERT: R 77 ASN cc_start: 0.7699 (m-40) cc_final: 0.7285 (t0) REVERT: T 27 GLN cc_start: 0.8329 (mt0) cc_final: 0.7989 (pt0) REVERT: T 70 ASP cc_start: 0.7489 (m-30) cc_final: 0.6958 (p0) REVERT: I 53 ARG cc_start: 0.7592 (ttp80) cc_final: 0.7271 (ttp80) REVERT: I 102 ARG cc_start: 0.6725 (mmm-85) cc_final: 0.6480 (mmm-85) REVERT: L 4 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7705 (mp) REVERT: L 20 ILE cc_start: 0.7871 (mm) cc_final: 0.7542 (mm) REVERT: L 61 PHE cc_start: 0.6501 (m-80) cc_final: 0.6142 (m-80) REVERT: N 18 VAL cc_start: 0.6996 (p) cc_final: 0.6582 (t) outliers start: 74 outliers final: 52 residues processed: 359 average time/residue: 0.3640 time to fit residues: 211.1151 Evaluate side-chains 344 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 289 time to evaluate : 2.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain B residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 595 ILE Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 125 LEU Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 276 ASN Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 420 ILE Chi-restraints excluded: chain F residue 446 VAL Chi-restraints excluded: chain F residue 488 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain G residue 475 MET Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 100 ASN Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 100 ASN Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain O residue 37 VAL Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain P residue 48 ILE Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain S residue 28 ASN Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain T residue 48 ILE Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 44 LYS Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 277 optimal weight: 50.0000 chunk 32 optimal weight: 0.9980 chunk 163 optimal weight: 5.9990 chunk 209 optimal weight: 2.9990 chunk 162 optimal weight: 10.0000 chunk 241 optimal weight: 10.0000 chunk 160 optimal weight: 4.9990 chunk 286 optimal weight: 10.0000 chunk 179 optimal weight: 8.9990 chunk 174 optimal weight: 7.9990 chunk 132 optimal weight: 6.9990 overall best weight: 4.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 658 GLN E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 428 GLN ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 50 GLN ** T 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8356 moved from start: 0.1782 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.066 26009 Z= 0.420 Angle : 0.794 12.982 35357 Z= 0.394 Chirality : 0.052 0.282 4363 Planarity : 0.005 0.059 4300 Dihedral : 10.870 102.082 5982 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 8.68 Ramachandran Plot: Outliers : 0.30 % Allowed : 11.30 % Favored : 88.40 % Rotamer: Outliers : 4.00 % Allowed : 17.15 % Favored : 78.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.51 % 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: -2.70 (0.15), residues: 2991 helix: -2.53 (0.24), residues: 369 sheet: -0.98 (0.17), residues: 921 loop : -2.14 (0.14), residues: 1701 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP F 96 HIS 0.007 0.002 HIS M 98 PHE 0.025 0.002 PHE F 53 TYR 0.025 0.002 TYR M 52 ARG 0.005 0.000 ARG R 24 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 390 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 286 time to evaluate : 2.668 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 577 GLN cc_start: 0.7454 (OUTLIER) cc_final: 0.7225 (mt0) REVERT: C 625 ASN cc_start: 0.8394 (t0) cc_final: 0.8159 (t0) REVERT: E 275 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8007 (tt0) REVERT: F 99 ASN cc_start: 0.8730 (t0) cc_final: 0.8269 (t0) REVERT: F 102 GLU cc_start: 0.8157 (OUTLIER) cc_final: 0.7203 (mp0) REVERT: F 161 MET cc_start: 0.7853 (tpp) cc_final: 0.7560 (tpp) REVERT: J 100 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.6619 (pm20) REVERT: J 111 VAL cc_start: 0.6005 (OUTLIER) cc_final: 0.5608 (m) REVERT: O 87 THR cc_start: 0.8580 (OUTLIER) cc_final: 0.8361 (t) REVERT: Q 10 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7419 (tm-30) REVERT: Q 11 VAL cc_start: 0.7291 (OUTLIER) cc_final: 0.6807 (t) REVERT: Q 68 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8239 (tt) REVERT: R 77 ASN cc_start: 0.7725 (m-40) cc_final: 0.7261 (t0) REVERT: T 27 GLN cc_start: 0.8326 (mt0) cc_final: 0.8009 (pt0) REVERT: T 70 ASP cc_start: 0.7589 (m-30) cc_final: 0.7060 (p0) REVERT: I 102 ARG cc_start: 0.6769 (mmm-85) cc_final: 0.6430 (mmm-85) REVERT: L 20 ILE cc_start: 0.7878 (mm) cc_final: 0.7542 (mm) REVERT: L 61 PHE cc_start: 0.6533 (m-80) cc_final: 0.6099 (m-80) REVERT: L 86 TYR cc_start: 0.7145 (m-80) cc_final: 0.6925 (m-80) REVERT: N 18 VAL cc_start: 0.6947 (p) cc_final: 0.6538 (t) outliers start: 104 outliers final: 77 residues processed: 363 average time/residue: 0.3450 time to fit residues: 201.2124 Evaluate side-chains 360 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 275 time to evaluate : 2.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 616 ASN Chi-restraints excluded: chain A residue 625 ASN Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain B residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 595 ILE Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 125 LEU Chi-restraints excluded: chain E residue 161 MET Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 182 VAL Chi-restraints excluded: chain E residue 201 ILE Chi-restraints excluded: chain E residue 275 GLU Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 442 VAL Chi-restraints excluded: chain E residue 445 CYS Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 102 GLU Chi-restraints excluded: chain F residue 125 LEU Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 276 ASN Chi-restraints excluded: chain F residue 337 THR Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 420 ILE Chi-restraints excluded: chain F residue 488 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 254 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain G residue 475 MET Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 101 GLU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 2 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain O residue 35 VAL Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 77 ILE Chi-restraints excluded: chain O residue 82 ILE Chi-restraints excluded: chain O residue 87 THR Chi-restraints excluded: chain O residue 102 SER Chi-restraints excluded: chain P residue 12 SER Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 100 MET Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain R residue 60 SER Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 177 optimal weight: 10.0000 chunk 114 optimal weight: 0.7980 chunk 170 optimal weight: 10.0000 chunk 86 optimal weight: 0.9980 chunk 56 optimal weight: 3.9990 chunk 55 optimal weight: 0.3980 chunk 181 optimal weight: 9.9990 chunk 195 optimal weight: 9.9990 chunk 141 optimal weight: 3.9990 chunk 26 optimal weight: 6.9990 chunk 225 optimal weight: 1.9990 overall best weight: 1.6384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 630 GLN E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 50 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8286 moved from start: 0.2031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 26009 Z= 0.201 Angle : 0.685 14.091 35357 Z= 0.341 Chirality : 0.048 0.294 4363 Planarity : 0.004 0.060 4300 Dihedral : 10.173 100.466 5982 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 8.12 Ramachandran Plot: Outliers : 0.33 % Allowed : 7.39 % Favored : 92.28 % Rotamer: Outliers : 3.54 % Allowed : 17.92 % Favored : 78.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.45 % 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: -2.60 (0.15), residues: 2991 helix: -2.37 (0.24), residues: 387 sheet: -0.99 (0.18), residues: 918 loop : -2.02 (0.14), residues: 1686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP M 47 HIS 0.005 0.001 HIS O 100F PHE 0.014 0.001 PHE I 61 TYR 0.020 0.001 TYR J 52 ARG 0.004 0.000 ARG R 24 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 378 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 286 time to evaluate : 2.738 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 626 MET cc_start: 0.9173 (mtt) cc_final: 0.8604 (mtt) REVERT: C 625 ASN cc_start: 0.8389 (t0) cc_final: 0.8152 (t0) REVERT: E 275 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.8033 (tt0) REVERT: E 426 MET cc_start: 0.7752 (mtp) cc_final: 0.7315 (mmm) REVERT: F 99 ASN cc_start: 0.8629 (t0) cc_final: 0.8156 (t0) REVERT: F 102 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7020 (mp0) REVERT: F 161 MET cc_start: 0.7685 (tpp) cc_final: 0.7469 (tpp) REVERT: H 100 GLU cc_start: 0.6301 (OUTLIER) cc_final: 0.6096 (pp20) REVERT: J 3 GLN cc_start: 0.7881 (mp10) cc_final: 0.7239 (mp10) REVERT: J 100 GLU cc_start: 0.6553 (OUTLIER) cc_final: 0.6288 (pm20) REVERT: J 111 VAL cc_start: 0.6077 (OUTLIER) cc_final: 0.5666 (m) REVERT: Q 10 GLU cc_start: 0.7788 (tm-30) cc_final: 0.7453 (tm-30) REVERT: Q 11 VAL cc_start: 0.7252 (OUTLIER) cc_final: 0.6777 (t) REVERT: Q 68 LEU cc_start: 0.8570 (OUTLIER) cc_final: 0.8211 (tt) REVERT: R 77 ASN cc_start: 0.7659 (m-40) cc_final: 0.7166 (t0) REVERT: S 77 ILE cc_start: 0.9108 (tt) cc_final: 0.8791 (tp) REVERT: T 27 GLN cc_start: 0.8326 (mt0) cc_final: 0.8021 (pt0) REVERT: T 70 ASP cc_start: 0.7518 (m-30) cc_final: 0.7007 (p0) REVERT: I 102 ARG cc_start: 0.6752 (mmm-85) cc_final: 0.6457 (mmm-85) REVERT: L 20 ILE cc_start: 0.7835 (mm) cc_final: 0.7502 (mm) REVERT: L 61 PHE cc_start: 0.6518 (m-80) cc_final: 0.6127 (m-80) REVERT: L 86 TYR cc_start: 0.7058 (m-80) cc_final: 0.6855 (m-80) REVERT: N 18 VAL cc_start: 0.6936 (p) cc_final: 0.6521 (t) outliers start: 92 outliers final: 67 residues processed: 356 average time/residue: 0.3453 time to fit residues: 198.5552 Evaluate side-chains 354 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 280 time to evaluate : 2.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain A residue 652 GLN Chi-restraints excluded: chain B residue 569 THR Chi-restraints excluded: chain B residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 595 ILE Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 125 LEU Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 275 GLU Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 102 GLU Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 276 ASN Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 420 ILE Chi-restraints excluded: chain F residue 488 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain G residue 475 MET Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 100 GLU Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 102 SER Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain P residue 48 ILE Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Q residue 72 VAL Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain Q residue 94 THR Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain S residue 28 ASN Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 48 ILE Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 260 optimal weight: 10.0000 chunk 274 optimal weight: 30.0000 chunk 250 optimal weight: 9.9990 chunk 266 optimal weight: 0.3980 chunk 160 optimal weight: 4.9990 chunk 116 optimal weight: 9.9990 chunk 209 optimal weight: 0.9980 chunk 81 optimal weight: 9.9990 chunk 241 optimal weight: 10.0000 chunk 252 optimal weight: 10.0000 chunk 265 optimal weight: 2.9990 overall best weight: 3.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 27 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.1922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.068 26009 Z= 0.378 Angle : 0.780 13.466 35357 Z= 0.387 Chirality : 0.051 0.282 4363 Planarity : 0.005 0.060 4300 Dihedral : 10.311 97.123 5982 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 8.70 Ramachandran Plot: Outliers : 0.30 % Allowed : 11.37 % Favored : 88.33 % Rotamer: Outliers : 3.65 % Allowed : 18.03 % Favored : 78.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.51 % 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: -2.65 (0.15), residues: 2991 helix: -2.50 (0.23), residues: 387 sheet: -0.91 (0.17), residues: 954 loop : -2.13 (0.14), residues: 1650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP E 69 HIS 0.006 0.001 HIS M 98 PHE 0.021 0.002 PHE F 53 TYR 0.025 0.002 TYR M 52 ARG 0.005 0.000 ARG R 24 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 377 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 282 time to evaluate : 2.465 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 626 MET cc_start: 0.9213 (mtt) cc_final: 0.8663 (mtt) REVERT: C 625 ASN cc_start: 0.8445 (t0) cc_final: 0.8193 (t0) REVERT: E 275 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.7997 (tt0) REVERT: F 99 ASN cc_start: 0.8717 (t0) cc_final: 0.8243 (t0) REVERT: F 102 GLU cc_start: 0.8149 (OUTLIER) cc_final: 0.7199 (mp0) REVERT: F 161 MET cc_start: 0.7817 (tpp) cc_final: 0.6545 (tpt) REVERT: H 100 GLU cc_start: 0.6458 (OUTLIER) cc_final: 0.6213 (pp20) REVERT: J 100 GLU cc_start: 0.6942 (OUTLIER) cc_final: 0.6519 (pp20) REVERT: J 111 VAL cc_start: 0.5959 (OUTLIER) cc_final: 0.5574 (m) REVERT: M 53 ASN cc_start: 0.7677 (p0) cc_final: 0.6516 (t0) REVERT: Q 10 GLU cc_start: 0.7771 (tm-30) cc_final: 0.7444 (tm-30) REVERT: Q 11 VAL cc_start: 0.7280 (OUTLIER) cc_final: 0.6844 (t) REVERT: Q 68 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8252 (tt) REVERT: R 77 ASN cc_start: 0.7599 (m-40) cc_final: 0.7120 (t0) REVERT: T 27 GLN cc_start: 0.8318 (mt0) cc_final: 0.8001 (pt0) REVERT: T 70 ASP cc_start: 0.7601 (m-30) cc_final: 0.7056 (p0) REVERT: I 102 ARG cc_start: 0.6714 (mmm-85) cc_final: 0.6367 (mmm-85) REVERT: L 20 ILE cc_start: 0.7838 (mm) cc_final: 0.7500 (mm) REVERT: L 61 PHE cc_start: 0.6542 (m-80) cc_final: 0.6096 (m-80) REVERT: N 18 VAL cc_start: 0.6985 (p) cc_final: 0.6571 (t) outliers start: 95 outliers final: 78 residues processed: 360 average time/residue: 0.3387 time to fit residues: 195.4245 Evaluate side-chains 362 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 85 poor density : 277 time to evaluate : 2.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain B residue 569 THR Chi-restraints excluded: chain B residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 595 ILE Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 125 LEU Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 201 ILE Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 275 GLU Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 102 GLU Chi-restraints excluded: chain F residue 125 LEU Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 202 THR Chi-restraints excluded: chain F residue 276 ASN Chi-restraints excluded: chain F residue 337 THR Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 420 ILE Chi-restraints excluded: chain F residue 488 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 254 VAL Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 337 THR Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain G residue 475 MET Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 100 GLU Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 100 GLU Chi-restraints excluded: chain J residue 101 GLU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 2 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 78 PHE Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 77 ILE Chi-restraints excluded: chain O residue 102 SER Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain P residue 48 ILE Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain R residue 5 THR Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 48 ILE Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 44 LYS Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 175 optimal weight: 0.4980 chunk 282 optimal weight: 9.9990 chunk 172 optimal weight: 2.9990 chunk 133 optimal weight: 4.9990 chunk 196 optimal weight: 7.9990 chunk 295 optimal weight: 2.9990 chunk 272 optimal weight: 10.0000 chunk 235 optimal weight: 3.9990 chunk 24 optimal weight: 6.9990 chunk 181 optimal weight: 9.9990 chunk 144 optimal weight: 3.9990 overall best weight: 2.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8323 moved from start: 0.2026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 26009 Z= 0.296 Angle : 0.738 14.380 35357 Z= 0.366 Chirality : 0.049 0.285 4363 Planarity : 0.004 0.061 4300 Dihedral : 9.989 94.565 5982 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.30 % Allowed : 8.63 % Favored : 91.07 % Rotamer: Outliers : 3.65 % Allowed : 18.11 % Favored : 78.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.51 % 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: -2.57 (0.15), residues: 2991 helix: -2.29 (0.24), residues: 369 sheet: -0.84 (0.17), residues: 969 loop : -2.14 (0.14), residues: 1653 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 69 HIS 0.005 0.001 HIS M 98 PHE 0.014 0.002 PHE F 53 TYR 0.022 0.002 TYR J 52 ARG 0.004 0.000 ARG R 24 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5982 Ramachandran restraints generated. 2991 Oldfield, 0 Emsley, 2991 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 380 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 285 time to evaluate : 2.092 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 577 GLN cc_start: 0.7485 (OUTLIER) cc_final: 0.7257 (mt0) REVERT: B 626 MET cc_start: 0.9189 (mtt) cc_final: 0.8632 (mtt) REVERT: C 625 ASN cc_start: 0.8468 (t0) cc_final: 0.8241 (t0) REVERT: E 275 GLU cc_start: 0.8487 (OUTLIER) cc_final: 0.8002 (tt0) REVERT: F 99 ASN cc_start: 0.8677 (t0) cc_final: 0.8185 (t0) REVERT: F 102 GLU cc_start: 0.8075 (OUTLIER) cc_final: 0.7106 (mp0) REVERT: F 161 MET cc_start: 0.7752 (tpp) cc_final: 0.6622 (tpt) REVERT: H 100 GLU cc_start: 0.6356 (OUTLIER) cc_final: 0.6118 (pp20) REVERT: J 111 VAL cc_start: 0.6080 (OUTLIER) cc_final: 0.5697 (m) REVERT: M 53 ASN cc_start: 0.7556 (p0) cc_final: 0.6622 (t0) REVERT: Q 10 GLU cc_start: 0.7725 (tm-30) cc_final: 0.7412 (tm-30) REVERT: Q 11 VAL cc_start: 0.7271 (OUTLIER) cc_final: 0.6833 (t) REVERT: Q 68 LEU cc_start: 0.8588 (OUTLIER) cc_final: 0.8236 (tt) REVERT: R 77 ASN cc_start: 0.7640 (m-40) cc_final: 0.7117 (t0) REVERT: S 77 ILE cc_start: 0.9123 (tt) cc_final: 0.8806 (tp) REVERT: T 27 GLN cc_start: 0.8324 (mt0) cc_final: 0.8005 (pt0) REVERT: T 70 ASP cc_start: 0.7549 (m-30) cc_final: 0.7071 (p0) REVERT: I 102 ARG cc_start: 0.6689 (mmm-85) cc_final: 0.6355 (mmm-85) REVERT: L 20 ILE cc_start: 0.7811 (mm) cc_final: 0.7484 (mm) REVERT: L 61 PHE cc_start: 0.6522 (m-80) cc_final: 0.6116 (m-80) REVERT: N 18 VAL cc_start: 0.6969 (p) cc_final: 0.6544 (t) outliers start: 95 outliers final: 84 residues processed: 361 average time/residue: 0.3059 time to fit residues: 177.4490 Evaluate side-chains 372 residues out of total 2646 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 281 time to evaluate : 2.956 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 536 THR Chi-restraints excluded: chain A residue 577 GLN Chi-restraints excluded: chain A residue 639 THR Chi-restraints excluded: chain A residue 648 GLU Chi-restraints excluded: chain B residue 569 THR Chi-restraints excluded: chain B residue 648 GLU Chi-restraints excluded: chain C residue 573 ILE Chi-restraints excluded: chain C residue 595 ILE Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain E residue 54 CYS Chi-restraints excluded: chain E residue 67 ASN Chi-restraints excluded: chain E residue 68 VAL Chi-restraints excluded: chain E residue 125 LEU Chi-restraints excluded: chain E residue 163 THR Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 201 ILE Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 275 GLU Chi-restraints excluded: chain E residue 378 CYS Chi-restraints excluded: chain E residue 394 THR Chi-restraints excluded: chain E residue 446 VAL Chi-restraints excluded: chain E residue 467 THR Chi-restraints excluded: chain E residue 499 THR Chi-restraints excluded: chain F residue 54 CYS Chi-restraints excluded: chain F residue 102 GLU Chi-restraints excluded: chain F residue 125 LEU Chi-restraints excluded: chain F residue 198 THR Chi-restraints excluded: chain F residue 201 ILE Chi-restraints excluded: chain F residue 202 THR Chi-restraints excluded: chain F residue 276 ASN Chi-restraints excluded: chain F residue 369 LEU Chi-restraints excluded: chain F residue 420 ILE Chi-restraints excluded: chain F residue 488 VAL Chi-restraints excluded: chain F residue 499 THR Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 67 ASN Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 290 THR Chi-restraints excluded: chain G residue 303 THR Chi-restraints excluded: chain G residue 333 VAL Chi-restraints excluded: chain G residue 337 THR Chi-restraints excluded: chain G residue 364 SER Chi-restraints excluded: chain G residue 475 MET Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 69 ILE Chi-restraints excluded: chain H residue 100 GLU Chi-restraints excluded: chain J residue 67 VAL Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 80 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain M residue 2 VAL Chi-restraints excluded: chain M residue 67 VAL Chi-restraints excluded: chain M residue 69 ILE Chi-restraints excluded: chain M residue 78 PHE Chi-restraints excluded: chain M residue 100 TYR Chi-restraints excluded: chain M residue 110 THR Chi-restraints excluded: chain M residue 111 VAL Chi-restraints excluded: chain O residue 2 ILE Chi-restraints excluded: chain O residue 67 VAL Chi-restraints excluded: chain O residue 77 ILE Chi-restraints excluded: chain O residue 82 ILE Chi-restraints excluded: chain O residue 102 SER Chi-restraints excluded: chain P residue 5 THR Chi-restraints excluded: chain P residue 48 ILE Chi-restraints excluded: chain P residue 85 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 37 VAL Chi-restraints excluded: chain Q residue 48 ILE Chi-restraints excluded: chain Q residue 68 LEU Chi-restraints excluded: chain Q residue 72 VAL Chi-restraints excluded: chain Q residue 87 THR Chi-restraints excluded: chain R residue 60 SER Chi-restraints excluded: chain R residue 74 THR Chi-restraints excluded: chain R residue 92 ASP Chi-restraints excluded: chain R residue 102 THR Chi-restraints excluded: chain S residue 28 ASN Chi-restraints excluded: chain S residue 37 VAL Chi-restraints excluded: chain S residue 87 THR Chi-restraints excluded: chain T residue 5 THR Chi-restraints excluded: chain T residue 22 SER Chi-restraints excluded: chain T residue 48 ILE Chi-restraints excluded: chain T residue 74 THR Chi-restraints excluded: chain T residue 102 THR Chi-restraints excluded: chain I residue 10 VAL Chi-restraints excluded: chain I residue 45 LEU Chi-restraints excluded: chain L residue 4 LEU Chi-restraints excluded: chain N residue 45 LEU Chi-restraints excluded: chain N residue 74 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 187 optimal weight: 30.0000 chunk 250 optimal weight: 10.0000 chunk 72 optimal weight: 2.9990 chunk 217 optimal weight: 2.9990 chunk 34 optimal weight: 0.8980 chunk 65 optimal weight: 2.9990 chunk 235 optimal weight: 0.4980 chunk 98 optimal weight: 7.9990 chunk 242 optimal weight: 0.9990 chunk 29 optimal weight: 0.8980 chunk 43 optimal weight: 0.7980 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 428 GLN ** F 195 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 440 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN ** I 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3764 r_free = 0.3764 target = 0.146491 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3411 r_free = 0.3411 target = 0.117724 restraints weight = 39814.893| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3384 r_free = 0.3384 target = 0.116846 restraints weight = 29308.865| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.118102 restraints weight = 27820.029| |-----------------------------------------------------------------------------| r_work (final): 0.3392 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.2335 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.051 26009 Z= 0.160 Angle : 0.662 14.114 35357 Z= 0.329 Chirality : 0.047 0.290 4363 Planarity : 0.004 0.064 4300 Dihedral : 9.156 89.754 5982 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.82 % Favored : 91.91 % Rotamer: Outliers : 3.00 % Allowed : 18.88 % Favored : 78.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.13 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.34 % 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: -2.24 (0.15), residues: 2991 helix: -1.80 (0.26), residues: 369 sheet: -0.69 (0.17), residues: 957 loop : -1.94 (0.14), residues: 1665 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP J 35 HIS 0.003 0.001 HIS O 100F PHE 0.016 0.001 PHE I 61 TYR 0.018 0.001 TYR M 27 ARG 0.005 0.000 ARG I 95 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4725.22 seconds wall clock time: 87 minutes 27.96 seconds (5247.96 seconds total)