Starting phenix.real_space_refine on Mon Feb 19 18:46:08 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ucg_26443/02_2024/7ucg_26443.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ucg_26443/02_2024/7ucg_26443.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ucg_26443/02_2024/7ucg_26443.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ucg_26443/02_2024/7ucg_26443.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ucg_26443/02_2024/7ucg_26443.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ucg_26443/02_2024/7ucg_26443.pdb" } resolution = 3.5 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= 0.002 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 141 5.16 5 C 15924 2.51 5 N 4266 2.21 5 O 5058 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 584": "OE1" <-> "OE2" Residue "E TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 56": "OD1" <-> "OD2" Residue "G ASP 57": "OD1" <-> "OD2" Residue "G GLU 87": "OE1" <-> "OE2" Residue "G ASP 180": "OD1" <-> "OD2" Residue "G PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 336": "OE1" <-> "OE2" Residue "G GLU 458": "OE1" <-> "OE2" Residue "H GLU 6": "OE1" <-> "OE2" Residue "H GLU 46": "OE1" <-> "OE2" Residue "H TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 60": "OE1" <-> "OE2" Residue "L GLU 82": "OE1" <-> "OE2" Residue "L TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 584": "OE1" <-> "OE2" Residue "A ASP 632": "OD1" <-> "OD2" Residue "A TYR 638": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 647": "OE1" <-> "OE2" Residue "C ASP 90": "OD1" <-> "OD2" Residue "F TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 56": "OD1" <-> "OD2" Residue "F GLU 92": "OE1" <-> "OE2" Residue "I ASP 211": "OD1" <-> "OD2" Residue "I TYR 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 336": "OE1" <-> "OE2" Residue "J ASP 27": "OD1" <-> "OD2" Residue "J TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 632": "OD1" <-> "OD2" Residue "N ASP 90": "OD1" <-> "OD2" Residue "O TYR 26": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 46": "OE1" <-> "OE2" Residue "O ASP 56": "OD1" <-> "OD2" Residue "P ASP 180": "OD1" <-> "OD2" Residue "P TYR 223": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 233": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 336": "OE1" <-> "OE2" Residue "P PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 60": "OE1" <-> "OE2" Residue "R TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 25389 Number of models: 1 Model: "" Number of chains: 48 Chain: "B" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1061 Classifications: {'peptide': 134} Link IDs: {'CIS': 2, 'PTRANS': 1, 'TRANS': 130} Chain breaks: 1 Chain: "D" Number of atoms: 962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 962 Classifications: {'peptide': 121} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 115} Chain: "E" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 727 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 91} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "G" Number of atoms: 3455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3455 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 23, 'TRANS': 412} Chain breaks: 3 Chain: "H" Number of atoms: 1008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1008 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 5, 'TRANS': 122} Chain: "L" Number of atoms: 812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 812 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 6, 'TRANS': 98} Chain: "A" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1061 Classifications: {'peptide': 134} Link IDs: {'CIS': 2, 'PTRANS': 1, 'TRANS': 130} Chain breaks: 1 Chain: "C" Number of atoms: 962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 962 Classifications: {'peptide': 121} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 115} Chain: "F" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 727 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 91} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "I" Number of atoms: 3455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3455 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 23, 'TRANS': 412} Chain breaks: 3 Chain: "J" Number of atoms: 1008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1008 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 5, 'TRANS': 122} Chain: "K" Number of atoms: 812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 812 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 6, 'TRANS': 98} Chain: "M" Number of atoms: 1061 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 1061 Classifications: {'peptide': 134} Link IDs: {'CIS': 2, 'PTRANS': 1, 'TRANS': 130} Chain breaks: 1 Chain: "N" Number of atoms: 962 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 962 Classifications: {'peptide': 121} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 115} Chain: "O" Number of atoms: 727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 727 Classifications: {'peptide': 97} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 91} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "P" Number of atoms: 3455 Number of conformers: 1 Conformer: "" Number of residues, atoms: 436, 3455 Classifications: {'peptide': 436} Link IDs: {'PTRANS': 23, 'TRANS': 412} Chain breaks: 3 Chain: "Q" Number of atoms: 1008 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1008 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 5, 'TRANS': 122} Chain: "R" Number of atoms: 812 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 812 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 6, 'TRANS': 98} Chain: "S" 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: "T" 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: "U" 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: "V" 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: "W" 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: "X" 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: "Y" 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: "Z" 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: 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: "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: "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: 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: "f" 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: "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: 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: "j" 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: "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: 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: "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: 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: "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: "q" 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: "r" 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: "s" 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: "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 Chain: "I" 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 Chain: "P" 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: 13.31, per 1000 atoms: 0.52 Number of scatterers: 25389 At special positions: 0 Unit cell: (152.075, 159.027, 145.992, 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 141 16.00 O 5058 8.00 N 4266 7.00 C 15924 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.02 Simple disulfide: pdb=" SG CYS B 605 " - pdb=" SG CYS G 498 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 96 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 84 " 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=2.03 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=2.03 Simple disulfide: pdb=" SG CYS G 218 " - pdb=" SG CYS G 247 " distance=2.04 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=2.03 Simple disulfide: pdb=" SG CYS G 376 " - pdb=" SG CYS G 443 " distance=2.03 Simple disulfide: pdb=" SG CYS G 383 " - pdb=" SG CYS G 416 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 91 " distance=2.03 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 I 498 " distance=2.03 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 84 " distance=2.03 Simple disulfide: pdb=" SG CYS I 54 " - pdb=" SG CYS I 74 " distance=2.04 Simple disulfide: pdb=" SG CYS I 119 " - pdb=" SG CYS I 205 " distance=2.03 Simple disulfide: pdb=" SG CYS I 126 " - pdb=" SG CYS I 196 " distance=2.03 Simple disulfide: pdb=" SG CYS I 131 " - pdb=" SG CYS I 157 " distance=2.03 Simple disulfide: pdb=" SG CYS I 218 " - pdb=" SG CYS I 247 " distance=2.05 Simple disulfide: pdb=" SG CYS I 228 " - pdb=" SG CYS I 239 " distance=2.03 Simple disulfide: pdb=" SG CYS I 296 " - pdb=" SG CYS I 331 " distance=2.03 Simple disulfide: pdb=" SG CYS I 376 " - pdb=" SG CYS I 443 " distance=2.03 Simple disulfide: pdb=" SG CYS I 383 " - pdb=" SG CYS I 416 " distance=2.03 Simple disulfide: pdb=" SG CYS K 23 " - pdb=" SG CYS K 91 " distance=2.03 Simple disulfide: pdb=" SG CYS M 598 " - pdb=" SG CYS M 604 " distance=2.02 Simple disulfide: pdb=" SG CYS M 605 " - pdb=" SG CYS P 498 " distance=2.03 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 96 " distance=2.03 Simple disulfide: pdb=" SG CYS O 22 " - pdb=" SG CYS O 84 " distance=2.03 Simple disulfide: pdb=" SG CYS P 54 " - pdb=" SG CYS P 74 " distance=2.04 Simple disulfide: pdb=" SG CYS P 119 " - pdb=" SG CYS P 205 " distance=2.03 Simple disulfide: pdb=" SG CYS P 126 " - pdb=" SG CYS P 196 " distance=2.03 Simple disulfide: pdb=" SG CYS P 131 " - pdb=" SG CYS P 157 " distance=2.03 Simple disulfide: pdb=" SG CYS P 218 " - pdb=" SG CYS P 247 " distance=2.04 Simple disulfide: pdb=" SG CYS P 228 " - pdb=" SG CYS P 239 " distance=2.03 Simple disulfide: pdb=" SG CYS P 296 " - pdb=" SG CYS P 331 " distance=2.03 Simple disulfide: pdb=" SG CYS P 376 " - pdb=" SG CYS P 443 " distance=2.03 Simple disulfide: pdb=" SG CYS P 383 " - pdb=" SG CYS P 416 " distance=2.03 Simple disulfide: pdb=" SG CYS R 23 " - pdb=" SG CYS R 91 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-2 " MAN b 4 " - " MAN b 5 " " MAN j 4 " - " MAN j 5 " " MAN r 4 " - " MAN r 5 " ALPHA1-3 " BMA X 3 " - " MAN X 4 " " BMA b 3 " - " MAN b 4 " " MAN b 6 " - " MAN b 7 " " BMA f 3 " - " MAN f 4 " " BMA j 3 " - " MAN j 4 " " MAN j 6 " - " MAN j 7 " " BMA n 3 " - " MAN n 4 " " BMA r 3 " - " MAN r 4 " " MAN r 6 " - " MAN r 7 " ALPHA1-6 " BMA X 3 " - " MAN X 5 " " BMA b 3 " - " MAN b 6 " " BMA f 3 " - " MAN f 5 " " BMA j 3 " - " MAN j 6 " " BMA n 3 " - " MAN n 5 " " BMA r 3 " - " MAN r 6 " BETA1-4 " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG X 2 " - " BMA X 3 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " 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 d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " 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 j 1 " - " NAG j 2 " " NAG j 2 " - " BMA j 3 " " NAG k 1 " - " NAG k 2 " " NAG l 1 " - " NAG l 2 " " 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 " " NAG q 1 " - " NAG q 2 " " NAG r 1 " - " NAG r 2 " " NAG r 2 " - " BMA r 3 " " NAG s 1 " - " NAG s 2 " NAG-ASN " NAG G 601 " - " ASN G 88 " " NAG G 602 " - " ASN G 160 " " NAG G 603 " - " ASN G 197 " " NAG G 604 " - " ASN G 234 " " NAG G 605 " - " ASN G 339 " " NAG G 606 " - " ASN G 390 " " NAG G 607 " - " ASN G 446 " " NAG I 601 " - " ASN I 88 " " NAG I 602 " - " ASN I 160 " " NAG I 603 " - " ASN I 197 " " NAG I 604 " - " ASN I 234 " " NAG I 605 " - " ASN I 339 " " NAG I 606 " - " ASN I 390 " " NAG I 607 " - " ASN I 446 " " NAG P 601 " - " ASN P 88 " " NAG P 602 " - " ASN P 160 " " NAG P 603 " - " ASN P 197 " " NAG P 604 " - " ASN P 339 " " NAG P 605 " - " ASN P 390 " " NAG P 606 " - " ASN P 446 " " NAG P 607 " - " ASN P 234 " " NAG S 1 " - " ASN E 19 " " NAG T 1 " - " ASN F 19 " " NAG U 1 " - " ASN O 19 " " NAG V 1 " - " ASN G 156 " " NAG W 1 " - " ASN G 241 " " NAG X 1 " - " ASN G 262 " " NAG Y 1 " - " ASN G 276 " " NAG Z 1 " - " ASN G 295 " " NAG a 1 " - " ASN G 301 " " NAG b 1 " - " ASN G 332 " " NAG c 1 " - " ASN G 384 " " NAG d 1 " - " ASN I 156 " " NAG e 1 " - " ASN I 241 " " NAG f 1 " - " ASN I 262 " " NAG g 1 " - " ASN I 276 " " NAG h 1 " - " ASN I 295 " " NAG i 1 " - " ASN I 301 " " NAG j 1 " - " ASN I 332 " " NAG k 1 " - " ASN I 384 " " NAG l 1 " - " ASN P 156 " " NAG m 1 " - " ASN P 241 " " NAG n 1 " - " ASN P 262 " " NAG o 1 " - " ASN P 276 " " NAG p 1 " - " ASN P 295 " " NAG q 1 " - " ASN P 301 " " NAG r 1 " - " ASN P 332 " " NAG s 1 " - " ASN P 384 " Time building additional restraints: 11.18 Conformation dependent library (CDL) restraints added in 4.1 seconds 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 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: 47 helices and 69 sheets defined 15.1% alpha, 28.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.09 Creating SS restraints... Processing helix chain 'B' and resid 529 through 534 Processing helix chain 'B' and resid 536 through 543 removed outlier: 4.442A pdb=" N GLN B 540 " --> pdb=" O THR B 536 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLN B 543 " --> pdb=" O VAL B 539 " (cutoff:3.500A) Processing helix chain 'B' and resid 570 through 596 removed outlier: 3.556A pdb=" N ASP B 589 " --> pdb=" O ARG B 585 " (cutoff:3.500A) Processing helix chain 'B' and resid 627 through 636 removed outlier: 3.679A pdb=" N ARG B 633 " --> pdb=" O MET B 629 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU B 634 " --> pdb=" O GLN B 630 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ILE B 635 " --> pdb=" O TRP B 631 " (cutoff:3.500A) Processing helix chain 'B' and resid 638 through 649 removed outlier: 3.508A pdb=" N GLU B 647 " --> pdb=" O PHE B 643 " (cutoff:3.500A) Processing helix chain 'B' and resid 650 through 662 removed outlier: 3.900A pdb=" N ASN B 656 " --> pdb=" O GLN B 652 " (cutoff:3.500A) Processing helix chain 'E' and resid 75 through 79 removed outlier: 3.504A pdb=" N ASP E 78 " --> pdb=" O ARG E 75 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N GLU E 79 " --> pdb=" O THR E 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 75 through 79' Processing helix chain 'G' and resid 99 through 116 removed outlier: 3.516A pdb=" N LEU G 116 " --> pdb=" O TRP G 112 " (cutoff:3.500A) Processing helix chain 'G' and resid 122 through 126 Processing helix chain 'G' and resid 335 through 352 removed outlier: 3.513A pdb=" N ILE G 343 " --> pdb=" O ASN G 339 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LYS G 348 " --> pdb=" O GLN G 344 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N HIS G 352 " --> pdb=" O LYS G 348 " (cutoff:3.500A) Processing helix chain 'G' and resid 366 through 371 Processing helix chain 'G' and resid 423 through 427 removed outlier: 3.736A pdb=" N GLN G 426 " --> pdb=" O ASN G 423 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N GLU G 427 " --> pdb=" O MET G 424 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 423 through 427' Processing helix chain 'G' and resid 472 through 478 removed outlier: 3.634A pdb=" N TRP G 476 " --> pdb=" O MET G 472 " (cutoff:3.500A) Processing helix chain 'H' and resid 86 through 90 Processing helix chain 'L' and resid 82 through 86 removed outlier: 3.518A pdb=" N ASP L 85 " --> pdb=" O GLU L 82 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N GLU L 86 " --> pdb=" O ALA L 83 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 82 through 86' Processing helix chain 'A' and resid 529 through 534 Processing helix chain 'A' and resid 536 through 543 removed outlier: 4.376A pdb=" N GLN A 540 " --> pdb=" O THR A 536 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLN A 543 " --> pdb=" O VAL A 539 " (cutoff:3.500A) Processing helix chain 'A' and resid 570 through 596 Processing helix chain 'A' and resid 627 through 636 removed outlier: 3.653A pdb=" N ARG A 633 " --> pdb=" O MET A 629 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N GLU A 634 " --> pdb=" O GLN A 630 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ILE A 635 " --> pdb=" O TRP A 631 " (cutoff:3.500A) Processing helix chain 'A' and resid 638 through 649 Processing helix chain 'A' and resid 650 through 662 removed outlier: 3.899A pdb=" N ASN A 656 " --> pdb=" O GLN A 652 " (cutoff:3.500A) Processing helix chain 'F' and resid 75 through 79 removed outlier: 3.509A pdb=" N ASP F 78 " --> pdb=" O ARG F 75 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU F 79 " --> pdb=" O THR F 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 75 through 79' Processing helix chain 'I' and resid 99 through 116 removed outlier: 3.517A pdb=" N LEU I 116 " --> pdb=" O TRP I 112 " (cutoff:3.500A) Processing helix chain 'I' and resid 122 through 126 removed outlier: 3.518A pdb=" N CYS I 126 " --> pdb=" O THR I 123 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 352 removed outlier: 3.560A pdb=" N ILE I 343 " --> pdb=" O ASN I 339 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS I 348 " --> pdb=" O GLN I 344 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N HIS I 352 " --> pdb=" O LYS I 348 " (cutoff:3.500A) Processing helix chain 'I' and resid 366 through 371 Processing helix chain 'I' and resid 423 through 427 removed outlier: 3.694A pdb=" N GLN I 426 " --> pdb=" O ASN I 423 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N GLU I 427 " --> pdb=" O MET I 424 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 423 through 427' Processing helix chain 'I' and resid 472 through 478 removed outlier: 3.614A pdb=" N TRP I 476 " --> pdb=" O MET I 472 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N SER I 478 " --> pdb=" O ASP I 474 " (cutoff:3.500A) Processing helix chain 'J' and resid 86 through 90 Processing helix chain 'K' and resid 82 through 86 removed outlier: 3.733A pdb=" N GLU K 86 " --> pdb=" O ALA K 83 " (cutoff:3.500A) Processing helix chain 'M' and resid 529 through 534 Processing helix chain 'M' and resid 536 through 543 removed outlier: 4.359A pdb=" N GLN M 540 " --> pdb=" O THR M 536 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLN M 543 " --> pdb=" O VAL M 539 " (cutoff:3.500A) Processing helix chain 'M' and resid 570 through 596 Processing helix chain 'M' and resid 619 through 624 removed outlier: 4.060A pdb=" N ASP M 624 " --> pdb=" O GLY M 620 " (cutoff:3.500A) Processing helix chain 'M' and resid 627 through 636 removed outlier: 3.633A pdb=" N TRP M 631 " --> pdb=" O THR M 627 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU M 634 " --> pdb=" O GLN M 630 " (cutoff:3.500A) Processing helix chain 'M' and resid 638 through 649 removed outlier: 3.537A pdb=" N GLU M 647 " --> pdb=" O PHE M 643 " (cutoff:3.500A) Processing helix chain 'M' and resid 650 through 662 removed outlier: 3.902A pdb=" N ASN M 656 " --> pdb=" O GLN M 652 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 79 removed outlier: 3.512A pdb=" N ASP O 78 " --> pdb=" O ARG O 75 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLU O 79 " --> pdb=" O THR O 76 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 75 through 79' Processing helix chain 'P' and resid 99 through 116 removed outlier: 3.548A pdb=" N LEU P 116 " --> pdb=" O TRP P 112 " (cutoff:3.500A) Processing helix chain 'P' and resid 122 through 126 removed outlier: 3.629A pdb=" N CYS P 126 " --> pdb=" O THR P 123 " (cutoff:3.500A) Processing helix chain 'P' and resid 335 through 352 removed outlier: 3.865A pdb=" N HIS P 352 " --> pdb=" O LYS P 348 " (cutoff:3.500A) Processing helix chain 'P' and resid 366 through 371 Processing helix chain 'P' and resid 423 through 427 removed outlier: 3.736A pdb=" N GLN P 426 " --> pdb=" O ASN P 423 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLU P 427 " --> pdb=" O MET P 424 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 423 through 427' Processing helix chain 'P' and resid 472 through 478 removed outlier: 3.670A pdb=" N TRP P 476 " --> pdb=" O MET P 472 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N SER P 478 " --> pdb=" O ASP P 474 " (cutoff:3.500A) Processing helix chain 'Q' and resid 28 through 32 removed outlier: 4.049A pdb=" N ASN Q 31 " --> pdb=" O SER Q 28 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR Q 32 " --> pdb=" O MET Q 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 28 through 32' Processing helix chain 'Q' and resid 86 through 90 Processing helix chain 'R' and resid 82 through 86 removed outlier: 3.516A pdb=" N ASP R 85 " --> pdb=" O GLU R 82 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N GLU R 86 " --> pdb=" O ALA R 83 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 82 through 86' Processing sheet with id=AA1, first strand: chain 'B' and resid 603 through 609 removed outlier: 3.741A pdb=" N CYS B 604 " --> pdb=" O VAL G 38 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N VAL G 38 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR B 606 " --> pdb=" O VAL G 36 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N VAL G 36 " --> pdb=" O THR B 606 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 3 through 6 Processing sheet with id=AA3, first strand: chain 'D' and resid 10 through 11 removed outlier: 6.991A pdb=" N GLU D 10 " --> pdb=" O THR D 120 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N ARG D 38 " --> pdb=" O TRP D 47 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N TRP D 47 " --> pdb=" O ARG D 38 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N TRP D 50 " --> pdb=" O ASN D 59 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 10 through 11 removed outlier: 6.991A pdb=" N GLU D 10 " --> pdb=" O THR D 120 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE D 112 " --> pdb=" O THR D 98 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 18 through 19 Processing sheet with id=AA6, first strand: chain 'E' and resid 9 through 10 removed outlier: 3.956A pdb=" N VAL E 10 " --> pdb=" O LYS E 95 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N TRP E 31 " --> pdb=" O ILE E 43 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 9 through 10 removed outlier: 3.956A pdb=" N VAL E 10 " --> pdb=" O LYS E 95 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 18 through 20 removed outlier: 3.628A pdb=" N SER E 59 " --> pdb=" O THR E 70 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'G' and resid 45 through 46 removed outlier: 4.092A pdb=" N ILE G 225 " --> pdb=" O VAL G 245 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'G' and resid 75 through 76 removed outlier: 4.191A pdb=" N VAL G 75 " --> pdb=" O CYS G 54 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'G' and resid 91 through 93 Processing sheet with id=AB3, first strand: chain 'G' and resid 130 through 133 removed outlier: 3.585A pdb=" N VAL G 172 " --> pdb=" O PHE G 159 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'G' and resid 181 through 182 removed outlier: 3.576A pdb=" N ILE G 192 " --> pdb=" O VAL G 182 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'G' and resid 259 through 260 removed outlier: 3.623A pdb=" N GLY G 449 " --> pdb=" O LEU G 260 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'G' and resid 259 through 260 removed outlier: 3.623A pdb=" N GLY G 449 " --> pdb=" O LEU G 260 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLY G 463 " --> pdb=" O THR G 356 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'G' and resid 413 through 416 removed outlier: 3.713A pdb=" N ALA G 329 " --> pdb=" O CYS G 416 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N CYS G 296 " --> pdb=" O CYS G 443 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'G' and resid 304 through 308 Processing sheet with id=AB9, first strand: chain 'G' and resid 372 through 375 removed outlier: 3.581A pdb=" N PHE G 374 " --> pdb=" O PHE G 381 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 3 through 7 removed outlier: 3.999A pdb=" N GLN H 3 " --> pdb=" O SER H 25 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N SER H 25 " --> pdb=" O GLN H 3 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N VAL H 20 " --> pdb=" O LEU H 80 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU H 80 " --> pdb=" O VAL H 20 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLN H 77 " --> pdb=" O ASP H 72 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N ASP H 72 " --> pdb=" O GLN H 77 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N SER H 70 " --> pdb=" O SER H 79 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 57 through 58 removed outlier: 3.869A pdb=" N THR H 58 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR H 50 " --> pdb=" O THR H 58 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE H 48 " --> pdb=" O TRP H 36 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N TRP H 36 " --> pdb=" O ILE H 48 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N TYR H 50 " --> pdb=" O TRP H 34 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N TRP H 34 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ALA H 96 " --> pdb=" O THR H 35 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N PHE H 114 " --> pdb=" O ARG H 103 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'H' and resid 57 through 58 removed outlier: 3.869A pdb=" N THR H 58 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N TYR H 50 " --> pdb=" O THR H 58 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ILE H 48 " --> pdb=" O TRP H 36 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N TRP H 36 " --> pdb=" O ILE H 48 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N TYR H 50 " --> pdb=" O TRP H 34 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N TRP H 34 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N ALA H 96 " --> pdb=" O THR H 35 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'L' and resid 9 through 11 removed outlier: 6.459A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N GLN L 37 " --> pdb=" O ILE L 45 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ILE L 45 " --> pdb=" O GLN L 37 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'L' and resid 19 through 22 Processing sheet with id=AC6, first strand: chain 'A' and resid 603 through 609 removed outlier: 3.727A pdb=" N CYS A 604 " --> pdb=" O VAL I 38 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N VAL I 38 " --> pdb=" O CYS A 604 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N THR A 606 " --> pdb=" O VAL I 36 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N VAL I 36 " --> pdb=" O THR A 606 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 3 through 6 removed outlier: 3.523A pdb=" N SER C 25 " --> pdb=" O GLN C 3 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 10 through 11 removed outlier: 6.980A pdb=" N GLU C 10 " --> pdb=" O THR C 120 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N ARG C 38 " --> pdb=" O TRP C 47 " (cutoff:3.500A) removed outlier: 5.395A pdb=" N TRP C 47 " --> pdb=" O ARG C 38 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N TRP C 50 " --> pdb=" O ASN C 59 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 10 through 11 removed outlier: 6.980A pdb=" N GLU C 10 " --> pdb=" O THR C 120 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ILE C 112 " --> pdb=" O THR C 98 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 18 through 19 Processing sheet with id=AD2, first strand: chain 'F' and resid 18 through 20 removed outlier: 3.734A pdb=" N SER F 59 " --> pdb=" O THR F 70 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'F' and resid 40 through 45 removed outlier: 7.002A pdb=" N TRP F 31 " --> pdb=" O ILE F 43 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'F' and resid 40 through 45 removed outlier: 7.002A pdb=" N TRP F 31 " --> pdb=" O ILE F 43 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'I' and resid 45 through 46 removed outlier: 4.129A pdb=" N ILE I 225 " --> pdb=" O VAL I 245 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'I' and resid 75 through 76 removed outlier: 4.126A pdb=" N VAL I 75 " --> pdb=" O CYS I 54 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 91 through 93 removed outlier: 3.528A pdb=" N GLU I 91 " --> pdb=" O CYS I 239 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'I' and resid 130 through 133 Processing sheet with id=AD9, first strand: chain 'I' and resid 181 through 182 Processing sheet with id=AE1, first strand: chain 'I' and resid 259 through 260 Processing sheet with id=AE2, first strand: chain 'I' and resid 259 through 260 removed outlier: 3.653A pdb=" N GLY I 463 " --> pdb=" O THR I 356 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE I 465 " --> pdb=" O LYS I 358 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'I' and resid 294 through 296 removed outlier: 3.757A pdb=" N ALA I 329 " --> pdb=" O CYS I 416 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N PHE I 380 " --> pdb=" O LYS I 419 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N PHE I 374 " --> pdb=" O PHE I 381 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'I' and resid 301 through 308 removed outlier: 7.537A pdb=" N ASN I 301 " --> pdb=" O ILE I 322 " (cutoff:3.500A) removed outlier: 5.056A pdb=" N ILE I 322 " --> pdb=" O ASN I 301 " (cutoff:3.500A) removed outlier: 4.961A pdb=" N THR I 303 " --> pdb=" O GLY I 321 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'J' and resid 3 through 7 removed outlier: 3.886A pdb=" N GLN J 3 " --> pdb=" O SER J 25 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N SER J 25 " --> pdb=" O GLN J 3 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N LEU J 78 " --> pdb=" O CYS J 22 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N GLN J 77 " --> pdb=" O ASP J 72 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASP J 72 " --> pdb=" O GLN J 77 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'J' and resid 57 through 58 removed outlier: 3.877A pdb=" N THR J 58 " --> pdb=" O TYR J 50 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N TYR J 50 " --> pdb=" O THR J 58 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 48 " --> pdb=" O TRP J 36 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N TRP J 36 " --> pdb=" O ILE J 48 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N TYR J 50 " --> pdb=" O TRP J 34 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N TRP J 34 " --> pdb=" O TYR J 50 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA J 96 " --> pdb=" O THR J 35 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N PHE J 114 " --> pdb=" O ARG J 103 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'J' and resid 57 through 58 removed outlier: 3.877A pdb=" N THR J 58 " --> pdb=" O TYR J 50 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N TYR J 50 " --> pdb=" O THR J 58 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE J 48 " --> pdb=" O TRP J 36 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N TRP J 36 " --> pdb=" O ILE J 48 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N TYR J 50 " --> pdb=" O TRP J 34 " (cutoff:3.500A) removed outlier: 7.059A pdb=" N TRP J 34 " --> pdb=" O TYR J 50 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA J 96 " --> pdb=" O THR J 35 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'J' and resid 67 through 68 Processing sheet with id=AE9, first strand: chain 'K' and resid 9 through 11 removed outlier: 3.633A pdb=" N ILE K 48 " --> pdb=" O TRP K 35 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N GLN K 37 " --> pdb=" O LEU K 46 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N LEU K 46 " --> pdb=" O GLN K 37 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'K' and resid 19 through 22 Processing sheet with id=AF2, first strand: chain 'M' and resid 603 through 609 removed outlier: 3.699A pdb=" N CYS M 604 " --> pdb=" O VAL P 38 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N VAL P 38 " --> pdb=" O CYS M 604 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N THR M 606 " --> pdb=" O VAL P 36 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N VAL P 36 " --> pdb=" O THR M 606 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'N' and resid 3 through 6 removed outlier: 3.522A pdb=" N SER N 25 " --> pdb=" O GLN N 3 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'N' and resid 18 through 19 Processing sheet with id=AF5, first strand: chain 'N' and resid 59 through 60 removed outlier: 3.504A pdb=" N TRP N 50 " --> pdb=" O ASN N 59 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ILE N 112 " --> pdb=" O THR N 98 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'N' and resid 59 through 60 removed outlier: 3.504A pdb=" N TRP N 50 " --> pdb=" O ASN N 59 " (cutoff:3.500A) removed outlier: 5.347A pdb=" N TRP N 47 " --> pdb=" O ARG N 38 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N ARG N 38 " --> pdb=" O TRP N 47 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'O' and resid 9 through 10 removed outlier: 3.984A pdb=" N VAL O 10 " --> pdb=" O LYS O 95 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N TRP O 31 " --> pdb=" O ILE O 43 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'O' and resid 9 through 10 removed outlier: 3.984A pdb=" N VAL O 10 " --> pdb=" O LYS O 95 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'O' and resid 18 through 23 removed outlier: 3.699A pdb=" N SER O 59 " --> pdb=" O THR O 70 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'P' and resid 45 through 46 removed outlier: 3.927A pdb=" N ILE P 225 " --> pdb=" O VAL P 245 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'P' and resid 75 through 76 removed outlier: 4.160A pdb=" N VAL P 75 " --> pdb=" O CYS P 54 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'P' and resid 91 through 93 removed outlier: 3.637A pdb=" N GLU P 91 " --> pdb=" O CYS P 239 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'P' and resid 130 through 133 Processing sheet with id=AG5, first strand: chain 'P' and resid 181 through 182 Processing sheet with id=AG6, first strand: chain 'P' and resid 259 through 260 removed outlier: 3.522A pdb=" N GLY P 449 " --> pdb=" O LEU P 260 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'P' and resid 259 through 260 removed outlier: 3.522A pdb=" N GLY P 449 " --> pdb=" O LEU P 260 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'P' and resid 372 through 376 removed outlier: 3.547A pdb=" N PHE P 374 " --> pdb=" O PHE P 381 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N PHE P 380 " --> pdb=" O LYS P 419 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ALA P 329 " --> pdb=" O CYS P 416 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N CYS P 296 " --> pdb=" O CYS P 443 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'P' and resid 304 through 308 Processing sheet with id=AH1, first strand: chain 'Q' and resid 3 through 7 removed outlier: 3.824A pdb=" N GLN Q 3 " --> pdb=" O SER Q 25 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N SER Q 25 " --> pdb=" O GLN Q 3 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLN Q 77 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ASP Q 72 " --> pdb=" O GLN Q 77 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'Q' and resid 57 through 58 removed outlier: 3.847A pdb=" N THR Q 58 " --> pdb=" O TYR Q 50 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N TYR Q 50 " --> pdb=" O THR Q 58 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE Q 48 " --> pdb=" O TRP Q 36 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TRP Q 36 " --> pdb=" O ILE Q 48 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N TYR Q 50 " --> pdb=" O TRP Q 34 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N TRP Q 34 " --> pdb=" O TYR Q 50 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALA Q 96 " --> pdb=" O THR Q 35 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N PHE Q 114 " --> pdb=" O ARG Q 103 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'Q' and resid 57 through 58 removed outlier: 3.847A pdb=" N THR Q 58 " --> pdb=" O TYR Q 50 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N TYR Q 50 " --> pdb=" O THR Q 58 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ILE Q 48 " --> pdb=" O TRP Q 36 " (cutoff:3.500A) removed outlier: 7.104A pdb=" N TRP Q 36 " --> pdb=" O ILE Q 48 " (cutoff:3.500A) removed outlier: 4.930A pdb=" N TYR Q 50 " --> pdb=" O TRP Q 34 " (cutoff:3.500A) removed outlier: 7.087A pdb=" N TRP Q 34 " --> pdb=" O TYR Q 50 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ALA Q 96 " --> pdb=" O THR Q 35 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'Q' and resid 67 through 68 Processing sheet with id=AH5, first strand: chain 'R' and resid 9 through 11 removed outlier: 6.579A pdb=" N TRP R 35 " --> pdb=" O LEU R 47 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'R' and resid 19 through 22 768 hydrogen bonds defined for protein. 1941 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: 9.92 Time building geometry restraints manager: 11.88 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: 7997 1.35 - 1.47: 6680 1.47 - 1.60: 11057 1.60 - 1.72: 0 1.72 - 1.85: 192 Bond restraints: 25926 Sorted by residual: bond pdb=" C1 NAG m 2 " pdb=" O5 NAG m 2 " ideal model delta sigma weight residual 1.406 1.560 -0.154 2.00e-02 2.50e+03 5.91e+01 bond pdb=" C1 NAG W 2 " pdb=" O5 NAG W 2 " ideal model delta sigma weight residual 1.406 1.550 -0.144 2.00e-02 2.50e+03 5.21e+01 bond pdb=" C1 NAG T 1 " pdb=" O5 NAG T 1 " ideal model delta sigma weight residual 1.406 1.498 -0.092 2.00e-02 2.50e+03 2.10e+01 bond pdb=" C1 NAG S 1 " pdb=" O5 NAG S 1 " ideal model delta sigma weight residual 1.406 1.497 -0.091 2.00e-02 2.50e+03 2.09e+01 bond pdb=" N ILE P 357 " pdb=" CA ILE P 357 " ideal model delta sigma weight residual 1.458 1.494 -0.036 1.19e-02 7.06e+03 9.26e+00 ... (remaining 25921 not shown) Histogram of bond angle deviations from ideal: 97.71 - 105.29: 469 105.29 - 112.87: 14234 112.87 - 120.45: 9869 120.45 - 128.03: 10366 128.03 - 135.61: 270 Bond angle restraints: 35208 Sorted by residual: angle pdb=" C ASN I 234 " pdb=" CA ASN I 234 " pdb=" CB ASN I 234 " ideal model delta sigma weight residual 110.92 99.65 11.27 1.59e+00 3.96e-01 5.03e+01 angle pdb=" C SER M 553 " pdb=" N ASN M 554 " pdb=" CA ASN M 554 " ideal model delta sigma weight residual 121.70 132.55 -10.85 1.80e+00 3.09e-01 3.63e+01 angle pdb=" C SER B 553 " pdb=" N ASN B 554 " pdb=" CA ASN B 554 " ideal model delta sigma weight residual 121.70 132.27 -10.57 1.80e+00 3.09e-01 3.45e+01 angle pdb=" C SER A 553 " pdb=" N ASN A 554 " pdb=" CA ASN A 554 " ideal model delta sigma weight residual 121.70 131.99 -10.29 1.80e+00 3.09e-01 3.27e+01 angle pdb=" CA LEU A 555 " pdb=" CB LEU A 555 " pdb=" CG LEU A 555 " ideal model delta sigma weight residual 116.30 135.61 -19.31 3.50e+00 8.16e-02 3.04e+01 ... (remaining 35203 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.33: 15434 22.33 - 44.65: 1027 44.65 - 66.98: 143 66.98 - 89.30: 94 89.30 - 111.63: 39 Dihedral angle restraints: 16737 sinusoidal: 7932 harmonic: 8805 Sorted by residual: dihedral pdb=" CA ASN I 234 " pdb=" C ASN I 234 " pdb=" N GLY I 235 " pdb=" CA GLY I 235 " ideal model delta harmonic sigma weight residual -180.00 -131.46 -48.54 0 5.00e+00 4.00e-02 9.43e+01 dihedral pdb=" CA SER I 334 " pdb=" C SER I 334 " pdb=" N ARG I 335 " pdb=" CA ARG I 335 " ideal model delta harmonic sigma weight residual 180.00 144.56 35.44 0 5.00e+00 4.00e-02 5.02e+01 dihedral pdb=" CA SER G 334 " pdb=" C SER G 334 " pdb=" N ARG G 335 " pdb=" CA ARG G 335 " ideal model delta harmonic sigma weight residual 180.00 145.19 34.81 0 5.00e+00 4.00e-02 4.85e+01 ... (remaining 16734 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.267: 4165 0.267 - 0.534: 14 0.534 - 0.800: 3 0.800 - 1.067: 1 1.067 - 1.334: 2 Chirality restraints: 4185 Sorted by residual: chirality pdb=" C1 NAG d 1 " pdb=" ND2 ASN I 156 " pdb=" C2 NAG d 1 " pdb=" O5 NAG d 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.07 -1.33 2.00e-01 2.50e+01 4.45e+01 chirality pdb=" C1 NAG g 1 " pdb=" ND2 ASN I 276 " pdb=" C2 NAG g 1 " pdb=" O5 NAG g 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.26 -1.14 2.00e-01 2.50e+01 3.22e+01 chirality pdb=" C1 NAG I 604 " pdb=" ND2 ASN I 234 " pdb=" C2 NAG I 604 " pdb=" O5 NAG I 604 " both_signs ideal model delta sigma weight residual False -2.40 -1.50 -0.90 2.00e-01 2.50e+01 2.03e+01 ... (remaining 4182 not shown) Planarity restraints: 4401 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG P 607 " 0.129 2.00e-02 2.50e+03 1.06e-01 1.41e+02 pdb=" C7 NAG P 607 " -0.039 2.00e-02 2.50e+03 pdb=" C8 NAG P 607 " 0.098 2.00e-02 2.50e+03 pdb=" N2 NAG P 607 " -0.168 2.00e-02 2.50e+03 pdb=" O7 NAG P 607 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN I 234 " 0.008 2.00e-02 2.50e+03 5.52e-02 3.81e+01 pdb=" CG ASN I 234 " -0.062 2.00e-02 2.50e+03 pdb=" OD1 ASN I 234 " 0.063 2.00e-02 2.50e+03 pdb=" ND2 ASN I 234 " -0.065 2.00e-02 2.50e+03 pdb=" C1 NAG I 604 " 0.056 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C HIS O 35 " -0.069 5.00e-02 4.00e+02 1.05e-01 1.76e+01 pdb=" N PRO O 36 " 0.181 5.00e-02 4.00e+02 pdb=" CA PRO O 36 " -0.056 5.00e-02 4.00e+02 pdb=" CD PRO O 36 " -0.056 5.00e-02 4.00e+02 ... (remaining 4398 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 4905 2.78 - 3.31: 22246 3.31 - 3.84: 41274 3.84 - 4.37: 46941 4.37 - 4.90: 82612 Nonbonded interactions: 197978 Sorted by model distance: nonbonded pdb=" O GLN A 575 " pdb=" OG1 THR A 578 " model vdw 2.253 2.440 nonbonded pdb=" O GLN M 575 " pdb=" OG1 THR M 578 " model vdw 2.265 2.440 nonbonded pdb=" NH2 ARG A 585 " pdb=" O ILE I 488 " model vdw 2.285 2.520 nonbonded pdb=" OD1 ASP N 103 " pdb=" OH TYR O 45 " model vdw 2.292 2.440 nonbonded pdb=" OD1 ASN L 50 " pdb=" O6 MAN b 5 " model vdw 2.302 2.440 ... (remaining 197973 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 'M' } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'N' } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'O' } ncs_group { reference = chain 'G' selection = chain 'I' selection = chain 'P' } ncs_group { reference = chain 'H' selection = chain 'J' selection = chain 'Q' } ncs_group { reference = chain 'K' selection = chain 'L' selection = chain 'R' } ncs_group { reference = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 's' } ncs_group { reference = chain 'X' selection = chain 'f' selection = chain 'n' } ncs_group { reference = chain 'b' selection = chain 'j' selection = chain 'r' } 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: 1.990 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: 8.940 Check model and map are aligned: 0.370 Set scattering table: 0.220 Process input model: 68.440 Find NCS groups from input model: 1.740 Set up NCS constraints: 0.490 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:2.560 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 84.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7307 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 : 0.005 0.154 25926 Z= 0.347 Angle : 0.976 19.310 35208 Z= 0.500 Chirality : 0.067 1.334 4185 Planarity : 0.006 0.106 4353 Dihedral : 16.136 111.628 10965 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.40 % Allowed : 5.36 % Favored : 94.24 % Rotamer: Outliers : 0.00 % Allowed : 0.72 % Favored : 99.28 % Cbeta Deviations : 0.04 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.14 % 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: -2.34 (0.14), residues: 3003 helix: -2.07 (0.23), residues: 333 sheet: -1.14 (0.17), residues: 867 loop : -1.69 (0.14), residues: 1803 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.063 0.002 TRP M 610 HIS 0.005 0.001 HIS I 72 PHE 0.013 0.002 PHE I 233 TYR 0.033 0.001 TYR M 638 ARG 0.014 0.001 ARG G 308 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 580 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 580 time to evaluate : 2.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.6330 (ttp) cc_final: 0.5423 (mtt) REVERT: B 542 ARG cc_start: 0.7191 (ttm110) cc_final: 0.6986 (mtm-85) REVERT: B 617 LYS cc_start: 0.8508 (mttm) cc_final: 0.8196 (mttm) REVERT: H 29 MET cc_start: 0.3142 (mmp) cc_final: 0.2037 (ppp) REVERT: A 617 LYS cc_start: 0.8348 (mttp) cc_final: 0.8143 (mtpm) REVERT: A 641 THR cc_start: 0.7770 (t) cc_final: 0.7320 (m) REVERT: F 49 ARG cc_start: 0.7357 (ttm170) cc_final: 0.6997 (mtp180) REVERT: I 164 GLU cc_start: 0.6441 (mp0) cc_final: 0.6189 (mp0) REVERT: I 274 SER cc_start: 0.8012 (t) cc_final: 0.7802 (t) REVERT: M 535 MET cc_start: 0.6810 (ttm) cc_final: 0.5857 (mtt) REVERT: Q 105 TYR cc_start: 0.8370 (p90) cc_final: 0.8118 (p90) outliers start: 0 outliers final: 0 residues processed: 580 average time/residue: 0.4127 time to fit residues: 358.9487 Evaluate side-chains 417 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 417 time to evaluate : 2.691 ------------------------------------------------------------------------------- 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: 0.9990 chunk 124 optimal weight: 0.5980 chunk 76 optimal weight: 3.9990 chunk 151 optimal weight: 3.9990 chunk 120 optimal weight: 9.9990 chunk 232 optimal weight: 0.2980 chunk 90 optimal weight: 0.3980 chunk 141 optimal weight: 0.6980 chunk 173 optimal weight: 0.9980 chunk 269 optimal weight: 2.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 130 ASN A 630 GLN C 39 GLN I 170 GLN J 102 GLN ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 630 GLN ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 130 ASN ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7422 moved from start: 0.1749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 25926 Z= 0.178 Angle : 0.644 9.723 35208 Z= 0.320 Chirality : 0.050 0.950 4185 Planarity : 0.005 0.067 4353 Dihedral : 11.813 90.825 5343 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.23 % Favored : 95.44 % Rotamer: Outliers : 1.69 % Allowed : 9.68 % Favored : 88.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.90 (0.14), residues: 3003 helix: -0.64 (0.25), residues: 369 sheet: -0.81 (0.16), residues: 936 loop : -1.68 (0.14), residues: 1698 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 610 HIS 0.004 0.001 HIS L 92 PHE 0.010 0.001 PHE J 114 TYR 0.015 0.001 TYR A 638 ARG 0.005 0.001 ARG J 100 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 477 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 432 time to evaluate : 2.490 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 573 ILE cc_start: 0.7246 (OUTLIER) cc_final: 0.6844 (tp) REVERT: B 617 LYS cc_start: 0.8497 (mttm) cc_final: 0.8100 (mttm) REVERT: A 573 ILE cc_start: 0.7295 (OUTLIER) cc_final: 0.7008 (tp) REVERT: A 584 GLU cc_start: 0.7509 (mm-30) cc_final: 0.7298 (mm-30) REVERT: A 629 MET cc_start: 0.8280 (mmm) cc_final: 0.8013 (mmm) REVERT: A 641 THR cc_start: 0.8019 (t) cc_final: 0.7635 (m) REVERT: A 651 ASN cc_start: 0.8076 (OUTLIER) cc_final: 0.7795 (t0) REVERT: C 39 GLN cc_start: 0.5756 (tt0) cc_final: 0.5459 (tt0) REVERT: F 49 ARG cc_start: 0.7459 (ttm170) cc_final: 0.7149 (mtt90) REVERT: I 164 GLU cc_start: 0.6613 (mp0) cc_final: 0.6159 (mp0) REVERT: J 99 ARG cc_start: 0.7647 (OUTLIER) cc_final: 0.7215 (ptt180) REVERT: J 100 ARG cc_start: 0.7623 (ttm-80) cc_final: 0.6921 (ttp80) REVERT: M 573 ILE cc_start: 0.7185 (OUTLIER) cc_final: 0.6983 (tp) REVERT: M 644 ARG cc_start: 0.7393 (mmt-90) cc_final: 0.7184 (mmt180) REVERT: Q 105 TYR cc_start: 0.8545 (p90) cc_final: 0.8334 (p90) outliers start: 45 outliers final: 30 residues processed: 451 average time/residue: 0.4355 time to fit residues: 294.4652 Evaluate side-chains 419 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 384 time to evaluate : 2.863 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 538 THR Chi-restraints excluded: chain B residue 573 ILE Chi-restraints excluded: chain B residue 627 THR Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 342 LEU Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain G residue 366 ASP Chi-restraints excluded: chain G residue 367 LEU Chi-restraints excluded: chain G residue 497 LYS Chi-restraints excluded: chain H residue 15 SER Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 573 ILE Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain A residue 642 ILE Chi-restraints excluded: chain A residue 651 ASN Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 367 LEU Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 497 LYS Chi-restraints excluded: chain J residue 15 SER Chi-restraints excluded: chain J residue 99 ARG Chi-restraints excluded: chain K residue 111 THR Chi-restraints excluded: chain M residue 573 ILE Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 367 LEU Chi-restraints excluded: chain Q residue 12 VAL Chi-restraints excluded: chain Q residue 99 ARG Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 149 optimal weight: 4.9990 chunk 83 optimal weight: 10.0000 chunk 224 optimal weight: 0.0170 chunk 183 optimal weight: 5.9990 chunk 74 optimal weight: 4.9990 chunk 270 optimal weight: 3.9990 chunk 291 optimal weight: 9.9990 chunk 240 optimal weight: 1.9990 chunk 267 optimal weight: 0.2980 chunk 92 optimal weight: 4.9990 chunk 216 optimal weight: 0.8980 overall best weight: 1.4422 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN G 258 GLN ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 258 GLN J 60 ASN ** K 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 130 ASN ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 258 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7645 moved from start: 0.2710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 25926 Z= 0.273 Angle : 0.663 10.317 35208 Z= 0.329 Chirality : 0.050 0.908 4185 Planarity : 0.004 0.053 4353 Dihedral : 10.816 89.224 5343 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.90 % Favored : 94.77 % Rotamer: Outliers : 2.71 % Allowed : 12.69 % Favored : 84.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.61 (0.15), residues: 3003 helix: -0.09 (0.26), residues: 375 sheet: -0.75 (0.17), residues: 972 loop : -1.50 (0.14), residues: 1656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP B 610 HIS 0.005 0.001 HIS P 216 PHE 0.021 0.002 PHE D 64 TYR 0.021 0.002 TYR A 638 ARG 0.006 0.001 ARG G 308 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 488 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 416 time to evaluate : 2.894 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.6909 (ttt) cc_final: 0.6531 (ttm) REVERT: B 544 LEU cc_start: 0.8131 (OUTLIER) cc_final: 0.7826 (mp) REVERT: B 573 ILE cc_start: 0.7293 (OUTLIER) cc_final: 0.7071 (tp) REVERT: B 617 LYS cc_start: 0.8536 (mttm) cc_final: 0.8105 (mttm) REVERT: A 629 MET cc_start: 0.8428 (mmm) cc_final: 0.8056 (mmm) REVERT: I 164 GLU cc_start: 0.6672 (mp0) cc_final: 0.5958 (mp0) REVERT: J 99 ARG cc_start: 0.7682 (OUTLIER) cc_final: 0.7212 (ptt180) REVERT: M 573 ILE cc_start: 0.7361 (OUTLIER) cc_final: 0.7151 (tp) REVERT: M 583 ILE cc_start: 0.9091 (mm) cc_final: 0.8875 (mt) REVERT: M 644 ARG cc_start: 0.7378 (mmt-90) cc_final: 0.7138 (mmt180) outliers start: 72 outliers final: 41 residues processed: 454 average time/residue: 0.4506 time to fit residues: 312.0744 Evaluate side-chains 411 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 366 time to evaluate : 3.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 573 ILE Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 342 LEU Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain G residue 464 VAL Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain A residue 534 SER Chi-restraints excluded: chain A residue 569 THR Chi-restraints excluded: chain F residue 17 SER Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 202 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 342 LEU Chi-restraints excluded: chain I residue 392 THR Chi-restraints excluded: chain I residue 446 ASN Chi-restraints excluded: chain J residue 99 ARG Chi-restraints excluded: chain K residue 75 THR Chi-restraints excluded: chain K residue 111 THR Chi-restraints excluded: chain M residue 538 THR Chi-restraints excluded: chain M residue 573 ILE Chi-restraints excluded: chain M residue 637 ASN Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 158 SER Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 202 THR Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 392 THR Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain R residue 75 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 266 optimal weight: 0.7980 chunk 203 optimal weight: 2.9990 chunk 140 optimal weight: 0.6980 chunk 29 optimal weight: 0.9980 chunk 128 optimal weight: 6.9990 chunk 181 optimal weight: 0.9990 chunk 271 optimal weight: 3.9990 chunk 287 optimal weight: 5.9990 chunk 141 optimal weight: 0.6980 chunk 256 optimal weight: 0.9980 chunk 77 optimal weight: 8.9990 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN G 344 GLN ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 39 GLN C 46 GLN F 34 GLN ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7621 moved from start: 0.2957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 25926 Z= 0.178 Angle : 0.599 9.690 35208 Z= 0.292 Chirality : 0.048 0.832 4185 Planarity : 0.004 0.047 4353 Dihedral : 9.994 85.042 5343 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 10.47 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.16 % Favored : 95.50 % Rotamer: Outliers : 2.34 % Allowed : 15.25 % Favored : 82.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.46 (0.15), residues: 3003 helix: 0.30 (0.27), residues: 375 sheet: -0.76 (0.17), residues: 978 loop : -1.39 (0.15), residues: 1650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRP P 35 HIS 0.004 0.001 HIS K 92 PHE 0.013 0.001 PHE D 64 TYR 0.011 0.001 TYR I 382 ARG 0.007 0.000 ARG D 62 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 452 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 390 time to evaluate : 2.879 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.6943 (ttt) cc_final: 0.6579 (ttm) REVERT: B 544 LEU cc_start: 0.8023 (OUTLIER) cc_final: 0.7739 (mp) REVERT: B 617 LYS cc_start: 0.8484 (mttm) cc_final: 0.8051 (mttm) REVERT: B 654 GLU cc_start: 0.6847 (mt-10) cc_final: 0.6623 (mt-10) REVERT: H 33 TYR cc_start: 0.6658 (m-80) cc_final: 0.6196 (m-80) REVERT: H 85 VAL cc_start: 0.5941 (m) cc_final: 0.5534 (t) REVERT: A 629 MET cc_start: 0.8448 (mmm) cc_final: 0.8029 (mmm) REVERT: A 644 ARG cc_start: 0.7254 (mmt180) cc_final: 0.7029 (mmt180) REVERT: F 49 ARG cc_start: 0.7478 (ttm170) cc_final: 0.7075 (mtt90) REVERT: I 164 GLU cc_start: 0.6612 (mp0) cc_final: 0.5938 (mp0) REVERT: J 99 ARG cc_start: 0.7653 (OUTLIER) cc_final: 0.7271 (ptt180) REVERT: M 583 ILE cc_start: 0.9049 (mm) cc_final: 0.8740 (mt) REVERT: M 644 ARG cc_start: 0.7340 (mmt-90) cc_final: 0.7086 (mmt180) REVERT: P 96 TRP cc_start: 0.7353 (m100) cc_final: 0.7099 (m100) outliers start: 62 outliers final: 36 residues processed: 425 average time/residue: 0.4280 time to fit residues: 273.8016 Evaluate side-chains 396 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 358 time to evaluate : 2.698 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 637 ASN Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 125 LEU Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 464 VAL Chi-restraints excluded: chain A residue 569 THR Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 202 THR Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 497 LYS Chi-restraints excluded: chain J residue 99 ARG Chi-restraints excluded: chain K residue 111 THR Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain M residue 637 ASN Chi-restraints excluded: chain N residue 23 GLU Chi-restraints excluded: chain N residue 118 MET Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 68 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 99 ARG Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 239 optimal weight: 0.9990 chunk 162 optimal weight: 0.8980 chunk 4 optimal weight: 1.9990 chunk 213 optimal weight: 7.9990 chunk 118 optimal weight: 0.6980 chunk 244 optimal weight: 0.0010 chunk 198 optimal weight: 6.9990 chunk 0 optimal weight: 6.9990 chunk 146 optimal weight: 3.9990 chunk 257 optimal weight: 3.9990 chunk 72 optimal weight: 5.9990 overall best weight: 0.9190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** G 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 344 GLN ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 344 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7645 moved from start: 0.3197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 25926 Z= 0.189 Angle : 0.594 9.986 35208 Z= 0.288 Chirality : 0.048 0.807 4185 Planarity : 0.004 0.046 4353 Dihedral : 9.538 81.924 5343 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 10.93 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.46 % Favored : 95.20 % Rotamer: Outliers : 3.01 % Allowed : 15.67 % Favored : 81.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.31 (0.15), residues: 3003 helix: 0.47 (0.28), residues: 375 sheet: -0.63 (0.17), residues: 960 loop : -1.32 (0.15), residues: 1668 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP H 34 HIS 0.004 0.001 HIS K 92 PHE 0.012 0.001 PHE D 64 TYR 0.018 0.001 TYR H 32 ARG 0.009 0.000 ARG D 62 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 470 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 390 time to evaluate : 2.818 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7017 (ttt) cc_final: 0.6657 (ttm) REVERT: B 544 LEU cc_start: 0.8132 (OUTLIER) cc_final: 0.7838 (mp) REVERT: B 654 GLU cc_start: 0.6767 (mt-10) cc_final: 0.6565 (mt-10) REVERT: G 164 GLU cc_start: 0.6736 (mp0) cc_final: 0.6129 (mp0) REVERT: A 544 LEU cc_start: 0.8209 (OUTLIER) cc_final: 0.7848 (mp) REVERT: A 629 MET cc_start: 0.8482 (mmm) cc_final: 0.8022 (mmm) REVERT: A 638 TYR cc_start: 0.6742 (p90) cc_final: 0.6328 (p90) REVERT: A 644 ARG cc_start: 0.7286 (mmt180) cc_final: 0.7050 (mmt180) REVERT: F 49 ARG cc_start: 0.7455 (ttm170) cc_final: 0.7186 (mtt90) REVERT: I 164 GLU cc_start: 0.6640 (mp0) cc_final: 0.5863 (mp0) REVERT: I 290 LYS cc_start: 0.6730 (ptpt) cc_final: 0.6497 (ptmt) REVERT: J 85 VAL cc_start: 0.6536 (m) cc_final: 0.6055 (t) REVERT: J 99 ARG cc_start: 0.7631 (OUTLIER) cc_final: 0.7333 (ptt180) REVERT: J 100 ARG cc_start: 0.7489 (ttm-80) cc_final: 0.7020 (ttp80) REVERT: M 583 ILE cc_start: 0.9036 (mm) cc_final: 0.8690 (mt) REVERT: M 644 ARG cc_start: 0.7295 (mmt-90) cc_final: 0.7068 (mmt180) outliers start: 80 outliers final: 54 residues processed: 439 average time/residue: 0.4200 time to fit residues: 277.8774 Evaluate side-chains 408 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 351 time to evaluate : 2.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 606 THR Chi-restraints excluded: chain B residue 637 ASN Chi-restraints excluded: chain B residue 647 GLU Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain G residue 464 VAL Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain A residue 569 THR Chi-restraints excluded: chain A residue 606 THR Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain F residue 17 SER Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 202 THR Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 342 LEU Chi-restraints excluded: chain I residue 392 THR Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 446 ASN Chi-restraints excluded: chain J residue 99 ARG Chi-restraints excluded: chain J residue 121 VAL Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain M residue 637 ASN Chi-restraints excluded: chain N residue 23 GLU Chi-restraints excluded: chain N residue 63 THR Chi-restraints excluded: chain N residue 118 MET Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 158 SER Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 202 THR Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 357 ILE Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain R residue 75 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 96 optimal weight: 20.0000 chunk 258 optimal weight: 2.9990 chunk 56 optimal weight: 5.9990 chunk 168 optimal weight: 2.9990 chunk 70 optimal weight: 0.0470 chunk 287 optimal weight: 2.9990 chunk 238 optimal weight: 4.9990 chunk 133 optimal weight: 1.9990 chunk 23 optimal weight: 4.9990 chunk 95 optimal weight: 9.9990 chunk 150 optimal weight: 2.9990 overall best weight: 2.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 65 GLN E 35 HIS ** G 459 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 630 GLN ** A 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 65 GLN ** K 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 39 GLN ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 65 GLN O 34 GLN O 35 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7796 moved from start: 0.3831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.114 25926 Z= 0.365 Angle : 0.702 13.537 35208 Z= 0.343 Chirality : 0.051 0.910 4185 Planarity : 0.004 0.045 4353 Dihedral : 9.672 76.741 5343 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 12.67 Ramachandran Plot: Outliers : 0.40 % Allowed : 5.69 % Favored : 93.91 % Rotamer: Outliers : 3.88 % Allowed : 16.23 % Favored : 79.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.49 (0.15), residues: 3003 helix: 0.20 (0.27), residues: 381 sheet: -0.81 (0.17), residues: 960 loop : -1.37 (0.15), residues: 1662 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP Q 36 HIS 0.005 0.002 HIS K 92 PHE 0.014 0.002 PHE P 317 TYR 0.012 0.002 TYR P 382 ARG 0.009 0.001 ARG D 62 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 471 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 368 time to evaluate : 2.643 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.6933 (ttt) cc_final: 0.6619 (ttm) REVERT: B 544 LEU cc_start: 0.8627 (OUTLIER) cc_final: 0.8336 (mp) REVERT: D 19 LYS cc_start: 0.8138 (ttpt) cc_final: 0.7917 (ttmm) REVERT: D 62 ARG cc_start: 0.7067 (mtt90) cc_final: 0.6781 (mtt90) REVERT: A 544 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.8079 (mp) REVERT: A 629 MET cc_start: 0.8682 (mmm) cc_final: 0.8188 (mmm) REVERT: A 638 TYR cc_start: 0.7061 (p90) cc_final: 0.6724 (p90) REVERT: A 644 ARG cc_start: 0.7333 (mmt180) cc_final: 0.7121 (mmt180) REVERT: A 663 LEU cc_start: 0.7610 (mt) cc_final: 0.7275 (mt) REVERT: C 110 PHE cc_start: 0.8826 (OUTLIER) cc_final: 0.8525 (m-10) REVERT: I 203 GLN cc_start: 0.9323 (OUTLIER) cc_final: 0.8956 (pt0) REVERT: J 99 ARG cc_start: 0.7772 (OUTLIER) cc_final: 0.7332 (ptt180) REVERT: J 100 ARG cc_start: 0.7553 (ttm-80) cc_final: 0.7240 (ttp80) REVERT: M 544 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.8305 (mp) REVERT: M 583 ILE cc_start: 0.9108 (mm) cc_final: 0.8807 (mt) REVERT: P 164 GLU cc_start: 0.6895 (mp0) cc_final: 0.6384 (mp0) REVERT: P 203 GLN cc_start: 0.9250 (OUTLIER) cc_final: 0.8883 (pt0) REVERT: P 421 ILE cc_start: 0.9094 (OUTLIER) cc_final: 0.8786 (mm) outliers start: 103 outliers final: 69 residues processed: 442 average time/residue: 0.4111 time to fit residues: 275.5221 Evaluate side-chains 420 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 343 time to evaluate : 3.012 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 534 SER Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 647 GLU Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain D residue 115 GLN Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 342 LEU Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain A residue 534 SER Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain A residue 569 THR Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 110 PHE Chi-restraints excluded: chain F residue 17 SER Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 71 ILE Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 202 THR Chi-restraints excluded: chain I residue 203 GLN Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 259 LEU Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 392 THR Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 446 ASN Chi-restraints excluded: chain J residue 92 VAL Chi-restraints excluded: chain J residue 99 ARG Chi-restraints excluded: chain J residue 121 VAL Chi-restraints excluded: chain K residue 75 THR Chi-restraints excluded: chain K residue 111 THR Chi-restraints excluded: chain M residue 534 SER Chi-restraints excluded: chain M residue 538 THR Chi-restraints excluded: chain M residue 544 LEU Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain M residue 639 THR Chi-restraints excluded: chain N residue 63 THR Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 68 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 158 SER Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 202 THR Chi-restraints excluded: chain P residue 203 GLN Chi-restraints excluded: chain P residue 236 THR Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 321 GLU Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 357 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 421 ILE Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain Q residue 120 ASP Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain R residue 75 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 277 optimal weight: 0.0010 chunk 32 optimal weight: 6.9990 chunk 163 optimal weight: 0.5980 chunk 209 optimal weight: 0.9990 chunk 162 optimal weight: 0.9980 chunk 241 optimal weight: 0.0040 chunk 160 optimal weight: 0.8980 chunk 286 optimal weight: 4.9990 chunk 179 optimal weight: 6.9990 chunk 174 optimal weight: 0.9980 chunk 132 optimal weight: 8.9990 overall best weight: 0.4998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 630 GLN ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 39 GLN ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN G 246 GLN ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 246 GLN K 50 ASN ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 39 GLN ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 246 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7689 moved from start: 0.3860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 25926 Z= 0.152 Angle : 0.598 11.897 35208 Z= 0.289 Chirality : 0.047 0.750 4185 Planarity : 0.004 0.045 4353 Dihedral : 9.015 74.175 5343 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 11.25 Ramachandran Plot: Outliers : 0.40 % Allowed : 4.40 % Favored : 95.20 % Rotamer: Outliers : 2.30 % Allowed : 17.93 % Favored : 79.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.26 (0.15), residues: 3003 helix: 0.61 (0.27), residues: 378 sheet: -0.73 (0.17), residues: 969 loop : -1.23 (0.15), residues: 1656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP M 610 HIS 0.004 0.001 HIS K 92 PHE 0.016 0.001 PHE D 64 TYR 0.019 0.001 TYR I 173 ARG 0.007 0.000 ARG E 75 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 434 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 373 time to evaluate : 2.932 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7062 (ttt) cc_final: 0.6751 (ttm) REVERT: B 544 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.7835 (mp) REVERT: D 62 ARG cc_start: 0.6951 (mtt90) cc_final: 0.6676 (mtt90) REVERT: A 544 LEU cc_start: 0.8176 (OUTLIER) cc_final: 0.7892 (mp) REVERT: A 629 MET cc_start: 0.8552 (mmm) cc_final: 0.8115 (mmm) REVERT: A 638 TYR cc_start: 0.6838 (p90) cc_final: 0.6519 (p90) REVERT: A 644 ARG cc_start: 0.7363 (mmt180) cc_final: 0.7121 (mmt180) REVERT: F 49 ARG cc_start: 0.7470 (ttm170) cc_final: 0.7158 (mtt90) REVERT: J 100 ARG cc_start: 0.7509 (ttm-80) cc_final: 0.7262 (ttp80) REVERT: M 583 ILE cc_start: 0.8841 (mm) cc_final: 0.8446 (mt) REVERT: N 8 ARG cc_start: 0.7259 (mpp80) cc_final: 0.7019 (mtm180) REVERT: P 164 GLU cc_start: 0.6881 (mp0) cc_final: 0.6344 (mp0) outliers start: 61 outliers final: 43 residues processed: 412 average time/residue: 0.4274 time to fit residues: 265.0057 Evaluate side-chains 398 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 353 time to evaluate : 2.925 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 637 ASN Chi-restraints excluded: chain B residue 647 GLU Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain F residue 17 SER Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 71 ILE Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 242 VAL Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 446 ASN Chi-restraints excluded: chain I residue 497 LYS Chi-restraints excluded: chain J residue 120 ASP Chi-restraints excluded: chain J residue 121 VAL Chi-restraints excluded: chain K residue 50 ASN Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain M residue 637 ASN Chi-restraints excluded: chain N residue 23 GLU Chi-restraints excluded: chain N residue 63 THR Chi-restraints excluded: chain N residue 118 MET Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 44 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 259 LEU Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain Q residue 120 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 177 optimal weight: 20.0000 chunk 114 optimal weight: 8.9990 chunk 170 optimal weight: 0.7980 chunk 86 optimal weight: 20.0000 chunk 56 optimal weight: 0.4980 chunk 55 optimal weight: 4.9990 chunk 181 optimal weight: 4.9990 chunk 195 optimal weight: 8.9990 chunk 141 optimal weight: 0.9990 chunk 26 optimal weight: 8.9990 chunk 225 optimal weight: 9.9990 overall best weight: 2.4586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 650 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** G 459 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 475 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 50 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7823 moved from start: 0.4230 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 25926 Z= 0.374 Angle : 0.705 13.766 35208 Z= 0.343 Chirality : 0.051 0.907 4185 Planarity : 0.004 0.045 4353 Dihedral : 9.332 71.480 5343 Min Nonbonded Distance : 1.963 Molprobity Statistics. All-atom Clashscore : 13.41 Ramachandran Plot: Outliers : 0.40 % Allowed : 5.99 % Favored : 93.61 % Rotamer: Outliers : 3.35 % Allowed : 17.48 % Favored : 79.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.15), residues: 3003 helix: 0.30 (0.27), residues: 381 sheet: -0.90 (0.17), residues: 963 loop : -1.30 (0.15), residues: 1659 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP M 610 HIS 0.005 0.001 HIS P 216 PHE 0.018 0.002 PHE C 29 TYR 0.022 0.002 TYR I 173 ARG 0.007 0.001 ARG E 75 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 444 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 89 poor density : 355 time to evaluate : 2.686 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.6994 (ttt) cc_final: 0.6688 (ttm) REVERT: B 544 LEU cc_start: 0.8648 (OUTLIER) cc_final: 0.8341 (mp) REVERT: D 62 ARG cc_start: 0.7113 (mtt90) cc_final: 0.6860 (mtt90) REVERT: G 203 GLN cc_start: 0.9308 (OUTLIER) cc_final: 0.8941 (pt0) REVERT: G 358 LYS cc_start: 0.7577 (ptmt) cc_final: 0.7348 (pttt) REVERT: G 444 LYS cc_start: 0.8046 (mmtt) cc_final: 0.7628 (ttpp) REVERT: A 544 LEU cc_start: 0.8495 (OUTLIER) cc_final: 0.8071 (mp) REVERT: A 629 MET cc_start: 0.8689 (mmm) cc_final: 0.8198 (mmm) REVERT: A 638 TYR cc_start: 0.7092 (p90) cc_final: 0.6713 (p90) REVERT: A 644 ARG cc_start: 0.7359 (mmt180) cc_final: 0.7113 (mmt180) REVERT: C 31 ASP cc_start: 0.7546 (m-30) cc_final: 0.7253 (m-30) REVERT: I 164 GLU cc_start: 0.6973 (mp0) cc_final: 0.6614 (mp0) REVERT: M 583 ILE cc_start: 0.9033 (mm) cc_final: 0.8739 (mt) REVERT: P 164 GLU cc_start: 0.7016 (mp0) cc_final: 0.6410 (mp0) REVERT: P 421 ILE cc_start: 0.9113 (OUTLIER) cc_final: 0.8807 (mm) outliers start: 89 outliers final: 61 residues processed: 415 average time/residue: 0.4264 time to fit residues: 270.4550 Evaluate side-chains 410 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 345 time to evaluate : 2.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 538 THR Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 545 LEU Chi-restraints excluded: chain B residue 647 GLU Chi-restraints excluded: chain D residue 77 ASP Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 203 GLN Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 342 LEU Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain G residue 424 MET Chi-restraints excluded: chain G residue 454 TRP Chi-restraints excluded: chain H residue 15 SER Chi-restraints excluded: chain H residue 79 SER Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain A residue 534 SER Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain A residue 664 ASP Chi-restraints excluded: chain F residue 17 SER Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 333 ILE Chi-restraints excluded: chain I residue 342 LEU Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 446 ASN Chi-restraints excluded: chain I residue 454 TRP Chi-restraints excluded: chain J residue 92 VAL Chi-restraints excluded: chain J residue 120 ASP Chi-restraints excluded: chain J residue 121 VAL Chi-restraints excluded: chain M residue 534 SER Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain N residue 63 THR Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain O residue 71 ILE Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 158 SER Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 202 THR Chi-restraints excluded: chain P residue 242 VAL Chi-restraints excluded: chain P residue 294 ILE Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 357 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 421 ILE Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain Q residue 120 ASP Chi-restraints excluded: chain Q residue 121 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 260 optimal weight: 2.9990 chunk 274 optimal weight: 0.8980 chunk 250 optimal weight: 0.9980 chunk 266 optimal weight: 0.6980 chunk 160 optimal weight: 0.7980 chunk 116 optimal weight: 2.9990 chunk 209 optimal weight: 0.6980 chunk 81 optimal weight: 0.9990 chunk 241 optimal weight: 0.7980 chunk 252 optimal weight: 0.8980 chunk 265 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 HIS ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 28 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 32 HIS ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 50 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7728 moved from start: 0.4270 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 25926 Z= 0.176 Angle : 0.609 11.446 35208 Z= 0.294 Chirality : 0.047 0.777 4185 Planarity : 0.004 0.044 4353 Dihedral : 8.791 69.242 5343 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 11.51 Ramachandran Plot: Outliers : 0.40 % Allowed : 4.36 % Favored : 95.24 % Rotamer: Outliers : 2.60 % Allowed : 18.53 % Favored : 78.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.35 (0.15), residues: 3003 helix: 0.61 (0.27), residues: 378 sheet: -0.85 (0.17), residues: 990 loop : -1.26 (0.15), residues: 1635 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.001 TRP Q 36 HIS 0.005 0.001 HIS K 92 PHE 0.018 0.001 PHE C 29 TYR 0.018 0.001 TYR I 173 ARG 0.008 0.000 ARG E 75 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 429 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 360 time to evaluate : 2.677 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.7034 (ttt) cc_final: 0.6703 (ttm) REVERT: B 544 LEU cc_start: 0.8403 (OUTLIER) cc_final: 0.8032 (mp) REVERT: B 610 TRP cc_start: 0.7173 (t-100) cc_final: 0.6926 (t60) REVERT: B 644 ARG cc_start: 0.7514 (mmt180) cc_final: 0.7229 (mmt-90) REVERT: D 62 ARG cc_start: 0.7052 (mtt90) cc_final: 0.6799 (mtt90) REVERT: A 544 LEU cc_start: 0.8157 (OUTLIER) cc_final: 0.7892 (mp) REVERT: A 629 MET cc_start: 0.8583 (mmm) cc_final: 0.8138 (mmm) REVERT: A 638 TYR cc_start: 0.6918 (p90) cc_final: 0.6666 (p90) REVERT: A 644 ARG cc_start: 0.7376 (mmt180) cc_final: 0.7053 (mmt180) REVERT: C 8 ARG cc_start: 0.7457 (mpp80) cc_final: 0.7192 (mtm180) REVERT: I 308 ARG cc_start: 0.7286 (mmt-90) cc_final: 0.6925 (mmm-85) REVERT: N 8 ARG cc_start: 0.7283 (mpp80) cc_final: 0.7068 (mtm180) REVERT: P 164 GLU cc_start: 0.6865 (mp0) cc_final: 0.6296 (mp0) REVERT: P 203 GLN cc_start: 0.9175 (OUTLIER) cc_final: 0.8757 (pt0) outliers start: 69 outliers final: 53 residues processed: 406 average time/residue: 0.4157 time to fit residues: 254.0612 Evaluate side-chains 408 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 352 time to evaluate : 2.532 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 538 THR Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 639 THR Chi-restraints excluded: chain B residue 647 GLU Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 196 CYS Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 342 LEU Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain G residue 424 MET Chi-restraints excluded: chain G residue 497 LYS Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain A residue 664 ASP Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain F residue 68 SER Chi-restraints excluded: chain F residue 71 ILE Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 163 THR Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 342 LEU Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 446 ASN Chi-restraints excluded: chain I residue 497 LYS Chi-restraints excluded: chain J residue 120 ASP Chi-restraints excluded: chain J residue 121 VAL Chi-restraints excluded: chain M residue 534 SER Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain N residue 63 THR Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 202 THR Chi-restraints excluded: chain P residue 203 GLN Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 392 THR Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain Q residue 120 ASP Chi-restraints excluded: chain Q residue 121 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 175 optimal weight: 0.0170 chunk 282 optimal weight: 9.9990 chunk 172 optimal weight: 0.7980 chunk 133 optimal weight: 0.5980 chunk 196 optimal weight: 2.9990 chunk 295 optimal weight: 9.9990 chunk 272 optimal weight: 1.9990 chunk 235 optimal weight: 0.0970 chunk 24 optimal weight: 6.9990 chunk 181 optimal weight: 9.9990 chunk 144 optimal weight: 0.9990 overall best weight: 0.5018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 39 GLN ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 50 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7693 moved from start: 0.4326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 25926 Z= 0.152 Angle : 0.592 10.454 35208 Z= 0.286 Chirality : 0.047 0.726 4185 Planarity : 0.004 0.043 4353 Dihedral : 8.248 66.246 5343 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.43 % Allowed : 4.56 % Favored : 95.00 % Rotamer: Outliers : 2.15 % Allowed : 19.02 % Favored : 78.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.12 (0.16), residues: 3003 helix: 0.88 (0.28), residues: 375 sheet: -0.65 (0.17), residues: 963 loop : -1.17 (0.15), residues: 1665 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP Q 36 HIS 0.003 0.001 HIS K 92 PHE 0.016 0.001 PHE C 29 TYR 0.018 0.001 TYR I 173 ARG 0.010 0.000 ARG J 100 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6006 Ramachandran restraints generated. 3003 Oldfield, 0 Emsley, 3003 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 425 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 368 time to evaluate : 2.775 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 535 MET cc_start: 0.6971 (ttt) cc_final: 0.6671 (ttm) REVERT: B 544 LEU cc_start: 0.8386 (OUTLIER) cc_final: 0.7992 (mp) REVERT: B 584 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7557 (mt-10) REVERT: B 610 TRP cc_start: 0.7072 (t-100) cc_final: 0.6851 (t60) REVERT: D 33 TYR cc_start: 0.6537 (m-10) cc_final: 0.6287 (m-80) REVERT: A 544 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7868 (mp) REVERT: A 629 MET cc_start: 0.8563 (mmm) cc_final: 0.8122 (mmm) REVERT: A 638 TYR cc_start: 0.6828 (p90) cc_final: 0.6606 (p90) REVERT: A 644 ARG cc_start: 0.7362 (mmt180) cc_final: 0.7040 (mmt180) REVERT: C 8 ARG cc_start: 0.7450 (mpp80) cc_final: 0.7208 (mtm180) REVERT: C 28 ASN cc_start: 0.8023 (t0) cc_final: 0.7654 (p0) REVERT: I 164 GLU cc_start: 0.7101 (mp0) cc_final: 0.6564 (pm20) REVERT: P 164 GLU cc_start: 0.6943 (mp0) cc_final: 0.6408 (mp0) REVERT: P 203 GLN cc_start: 0.9194 (OUTLIER) cc_final: 0.8773 (pt0) outliers start: 57 outliers final: 47 residues processed: 405 average time/residue: 0.4543 time to fit residues: 278.8837 Evaluate side-chains 407 residues out of total 2658 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 357 time to evaluate : 2.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 538 THR Chi-restraints excluded: chain B residue 544 LEU Chi-restraints excluded: chain B residue 545 LEU Chi-restraints excluded: chain B residue 639 THR Chi-restraints excluded: chain B residue 647 GLU Chi-restraints excluded: chain D residue 69 THR Chi-restraints excluded: chain E residue 68 SER Chi-restraints excluded: chain E residue 71 ILE Chi-restraints excluded: chain G residue 36 VAL Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 44 VAL Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 163 THR Chi-restraints excluded: chain G residue 333 ILE Chi-restraints excluded: chain G residue 362 SER Chi-restraints excluded: chain G residue 363 SER Chi-restraints excluded: chain G residue 424 MET Chi-restraints excluded: chain L residue 75 THR Chi-restraints excluded: chain A residue 538 THR Chi-restraints excluded: chain A residue 544 LEU Chi-restraints excluded: chain A residue 569 THR Chi-restraints excluded: chain A residue 637 ASN Chi-restraints excluded: chain A residue 664 ASP Chi-restraints excluded: chain F residue 21 SER Chi-restraints excluded: chain F residue 71 ILE Chi-restraints excluded: chain I residue 36 VAL Chi-restraints excluded: chain I residue 38 VAL Chi-restraints excluded: chain I residue 125 LEU Chi-restraints excluded: chain I residue 158 SER Chi-restraints excluded: chain I residue 236 THR Chi-restraints excluded: chain I residue 422 ILE Chi-restraints excluded: chain I residue 424 MET Chi-restraints excluded: chain I residue 497 LYS Chi-restraints excluded: chain J residue 120 ASP Chi-restraints excluded: chain J residue 121 VAL Chi-restraints excluded: chain M residue 622 ILE Chi-restraints excluded: chain N residue 23 GLU Chi-restraints excluded: chain N residue 63 THR Chi-restraints excluded: chain N residue 69 THR Chi-restraints excluded: chain P residue 36 VAL Chi-restraints excluded: chain P residue 38 VAL Chi-restraints excluded: chain P residue 125 LEU Chi-restraints excluded: chain P residue 163 THR Chi-restraints excluded: chain P residue 202 THR Chi-restraints excluded: chain P residue 203 GLN Chi-restraints excluded: chain P residue 333 ILE Chi-restraints excluded: chain P residue 363 SER Chi-restraints excluded: chain P residue 454 TRP Chi-restraints excluded: chain Q residue 120 ASP Chi-restraints excluded: chain Q residue 121 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 297 random chunks: chunk 187 optimal weight: 0.9990 chunk 250 optimal weight: 1.9990 chunk 72 optimal weight: 6.9990 chunk 217 optimal weight: 0.7980 chunk 34 optimal weight: 4.9990 chunk 65 optimal weight: 0.9980 chunk 235 optimal weight: 0.0070 chunk 98 optimal weight: 8.9990 chunk 242 optimal weight: 7.9990 chunk 29 optimal weight: 3.9990 chunk 43 optimal weight: 0.6980 overall best weight: 0.7000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 115 GLN ** A 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 575 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 57 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 50 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4167 r_free = 0.4167 target = 0.188377 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3781 r_free = 0.3781 target = 0.149475 restraints weight = 33969.273| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.147442 restraints weight = 30556.276| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.149428 restraints weight = 27711.373| |-----------------------------------------------------------------------------| r_work (final): 0.3752 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7745 moved from start: 0.4420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 25926 Z= 0.164 Angle : 0.591 11.713 35208 Z= 0.284 Chirality : 0.047 0.747 4185 Planarity : 0.004 0.043 4353 Dihedral : 8.032 63.913 5343 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 11.65 Ramachandran Plot: Outliers : 0.43 % Allowed : 4.26 % Favored : 95.30 % Rotamer: Outliers : 2.26 % Allowed : 19.21 % Favored : 78.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.22 % Cis-general : 0.21 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.04 (0.16), residues: 3003 helix: 0.92 (0.28), residues: 375 sheet: -0.51 (0.17), residues: 939 loop : -1.16 (0.15), residues: 1689 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.001 TRP Q 36 HIS 0.005 0.001 HIS K 92 PHE 0.012 0.001 PHE C 29 TYR 0.019 0.001 TYR I 173 ARG 0.009 0.000 ARG E 75 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5650.68 seconds wall clock time: 105 minutes 21.84 seconds (6321.84 seconds total)