Starting phenix.real_space_refine on Fri Feb 23 16:00:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vwl_32155/02_2024/7vwl_32155_updated.pdb" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 29 5.49 5 S 285 5.16 5 C 25369 2.51 5 N 6204 2.21 5 O 7162 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "S GLU 67": "OE1" <-> "OE2" Residue "U GLU 79": "OE1" <-> "OE2" Residue "V TYR 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 131": "OE1" <-> "OE2" Residue "W GLU 66": "OE1" <-> "OE2" Residue "W GLU 78": "OE1" <-> "OE2" Residue "X GLU 77": "OE1" <-> "OE2" Residue "Z GLU 34": "OE1" <-> "OE2" Residue "a GLU 103": "OE1" <-> "OE2" Residue "a GLU 134": "OE1" <-> "OE2" Residue "a GLU 143": "OE1" <-> "OE2" Residue "a GLU 145": "OE1" <-> "OE2" Residue "c GLU 60": "OE1" <-> "OE2" Residue "c GLU 148": "OE1" <-> "OE2" Residue "c GLU 179": "OE1" <-> "OE2" Residue "d GLU 50": "OE1" <-> "OE2" Residue "d GLU 76": "OE1" <-> "OE2" Residue "d GLU 87": "OE1" <-> "OE2" Residue "d GLU 117": "OE1" <-> "OE2" Residue "e GLU 68": "OE1" <-> "OE2" Residue "e GLU 121": "OE1" <-> "OE2" Residue "e GLU 123": "OE1" <-> "OE2" Residue "g GLU 113": "OE1" <-> "OE2" Residue "h PHE 36": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h GLU 42": "OE1" <-> "OE2" Residue "i GLU 117": "OE1" <-> "OE2" Residue "l GLU 102": "OE1" <-> "OE2" Residue "l GLU 145": "OE1" <-> "OE2" Residue "l GLU 207": "OE1" <-> "OE2" Residue "l GLU 268": "OE1" <-> "OE2" Residue "l GLU 353": "OE1" <-> "OE2" Residue "l TYR 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l GLU 559": "OE1" <-> "OE2" Residue "m GLU 139": "OE1" <-> "OE2" Residue "m TYR 147": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o GLU 46": "OE1" <-> "OE2" Residue "p GLU 28": "OE1" <-> "OE2" Residue "p GLU 50": "OE1" <-> "OE2" Residue "p GLU 95": "OE1" <-> "OE2" Residue "r TYR 166": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s GLU 24": "OE1" <-> "OE2" Residue "s GLU 170": "OE1" <-> "OE2" Residue "s GLU 192": "OE1" <-> "OE2" Residue "u GLU 6": "OE1" <-> "OE2" Residue "u GLU 50": "OE1" <-> "OE2" Residue "v GLU 91": "OE1" <-> "OE2" Residue "v GLU 101": "OE1" <-> "OE2" Residue "w GLU 88": "OE1" <-> "OE2" Residue "w GLU 115": "OE1" <-> "OE2" Residue "w GLU 197": "OE1" <-> "OE2" Residue "w GLU 262": "OE1" <-> "OE2" Residue "w GLU 303": "OE1" <-> "OE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 39049 Number of models: 1 Model: "" Number of chains: 62 Chain: "Q" Number of atoms: 333 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 333 Classifications: {'peptide': 40} Link IDs: {'PTRANS': 7, 'TRANS': 32} Chain: "S" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 567 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "U" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 643 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 11, 'TRANS': 71} Chain: "V" Number of atoms: 1021 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1021 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 6, 'TRANS': 133} Chain: "W" Number of atoms: 949 Number of conformers: 1 Conformer: "" Number of residues, atoms: 113, 949 Classifications: {'peptide': 113} Link IDs: {'PTRANS': 3, 'TRANS': 109} Chain: "X" Number of atoms: 702 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 702 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 6 Chain: "Y" Number of atoms: 600 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 600 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 6, 'TRANS': 63} Chain: "Z" Number of atoms: 674 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 674 Classifications: {'peptide': 84} Link IDs: {'PTRANS': 3, 'TRANS': 80} Chain: "a" Number of atoms: 1165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 140, 1165 Classifications: {'peptide': 140} Link IDs: {'PTRANS': 10, 'TRANS': 129} Chain: "b" Number of atoms: 879 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 879 Classifications: {'peptide': 103} Link IDs: {'PTRANS': 11, 'TRANS': 91} Chain breaks: 1 Chain: "c" Number of atoms: 1315 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1315 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "d" Number of atoms: 1461 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1461 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 10, 'TRANS': 164} Chain: "e" Number of atoms: 890 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 890 Classifications: {'peptide': 107} Link IDs: {'PTRANS': 10, 'TRANS': 96} Chain: "f" Number of atoms: 343 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 343 Classifications: {'peptide': 42} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 1, 'TRANS': 40} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "g" Number of atoms: 1000 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 1000 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 11, 'TRANS': 109} Chain: "h" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 867 Classifications: {'peptide': 105} Link IDs: {'PTRANS': 7, 'TRANS': 97} Chain: "i" Number of atoms: 2710 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2710 Classifications: {'peptide': 347} Link IDs: {'PCIS': 2, 'PTRANS': 16, 'TRANS': 328} Chain: "j" Number of atoms: 800 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 800 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain breaks: 1 Chain: "k" Number of atoms: 748 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 748 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Chain: "l" Number of atoms: 4773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 603, 4773 Classifications: {'peptide': 603} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 28, 'TRANS': 574} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 12 Planarities with less than four sites: {'PHE:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 9 Chain: "m" Number of atoms: 951 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 951 Classifications: {'peptide': 129} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 126} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'TYR:plan': 1} Unresolved non-hydrogen planarities: 7 Chain: "n" Number of atoms: 448 Number of conformers: 1 Conformer: "" Number of residues, atoms: 56, 448 Classifications: {'peptide': 56} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 2, 'TRANS': 53} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 1, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 20 Chain: "o" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1062 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 11, 'TRANS': 116} Chain: "p" Number of atoms: 1534 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1534 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 17, 'TRANS': 160} Chain: "r" Number of atoms: 3631 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3631 Classifications: {'peptide': 459} Link IDs: {'PCIS': 3, 'PTRANS': 17, 'TRANS': 438} Chain: "s" Number of atoms: 2394 Number of conformers: 1 Conformer: "" Number of residues, atoms: 303, 2394 Classifications: {'peptide': 303} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 281} Chain breaks: 1 Chain: "u" Number of atoms: 1398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1398 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "v" Number of atoms: 1032 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1032 Classifications: {'peptide': 124} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PCIS': 1, 'PTRANS': 6, 'TRANS': 116} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 22 Chain: "w" Number of atoms: 2576 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2576 Classifications: {'peptide': 320} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 16, 'TRANS': 303} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "V" Number of atoms: 71 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 71 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 29 Unresolved non-hydrogen angles: 29 Unresolved non-hydrogen dihedrals: 29 Chain: "X" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 143 Unusual residues: {'CDL': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 9 Chain: "e" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 52 Unusual residues: {'PLX': 1} Classifications: {'undetermined': 1} Chain: "i" Number of atoms: 165 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 165 Unusual residues: {'CDL': 1, 'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 38 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 38 Chain: "j" Number of atoms: 103 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 103 Unusual residues: {'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "l" Number of atoms: 157 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 157 Unusual residues: {'CDL': 1, 'PEE': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 45 Unresolved non-hydrogen angles: 45 Unresolved non-hydrogen dihedrals: 45 Chain: "m" Number of atoms: 41 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 41 Unusual residues: {'PEE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "r" Number of atoms: 302 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 302 Unusual residues: {'CDL': 2, 'PEE': 1, 'PLX': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "s" Number of atoms: 79 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 79 Unusual residues: {' UQ': 1, 'PEE': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 42 Unresolved non-hydrogen dihedrals: 28 Planarities with less than four sites: {' UQ:plan-11': 1, ' UQ:plan-2': 1, ' UQ:plan-3': 1, ' UQ:plan-4': 1, ' UQ:plan-5': 1, ' UQ:plan-6': 1, ' UQ:plan-7': 1} Unresolved non-hydrogen planarities: 35 Chain: "u" Number of atoms: 63 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 63 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 37 Unresolved non-hydrogen angles: 37 Unresolved non-hydrogen dihedrals: 37 Chain: "w" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 6 Classifications: {'water': 6} Link IDs: {None: 5} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "U" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "V" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "a" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "c" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Classifications: {'water': 5} Link IDs: {None: 4} Chain: "d" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "e" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "h" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Classifications: {'water': 4} Link IDs: {None: 3} Chain: "i" Number of atoms: 62 Number of conformers: 1 Conformer: "" Number of residues, atoms: 62, 62 Classifications: {'water': 62} Link IDs: {None: 61} Chain: "j" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 14 Classifications: {'water': 14} Link IDs: {None: 13} Chain: "k" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 15 Classifications: {'water': 15} Link IDs: {None: 14} Chain: "l" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 53, 53 Classifications: {'water': 53} Link IDs: {None: 52} Chain: "m" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 14 Classifications: {'water': 14} Link IDs: {None: 13} Chain: "n" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "p" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "r" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 84, 84 Classifications: {'water': 84} Link IDs: {None: 83} Chain: "s" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 65, 65 Classifications: {'water': 65} Link IDs: {None: 64} Chain: "u" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "w" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Residues with excluded nonbonded symmetry interactions: 1 residue: pdb=" C1' ADP w 401 " occ=0.50 ... (25 atoms not shown) pdb=" PB ADP w 401 " occ=0.50 Time building chain proxies: 20.27, per 1000 atoms: 0.52 Number of scatterers: 39049 At special positions: 0 Unit cell: (184.762, 186.911, 141.794, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 285 16.00 P 29 15.00 O 7162 8.00 N 6204 7.00 C 25369 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS V 95 " - pdb=" SG CYS V 115 " distance=2.27 Simple disulfide: pdb=" SG CYS d 113 " - pdb=" SG CYS d 125 " distance=2.04 Simple disulfide: pdb=" SG CYS h 33 " - pdb=" SG CYS h 66 " distance=2.92 Simple disulfide: pdb=" SG CYS h 43 " - pdb=" SG CYS h 56 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 16.61 Conformation dependent library (CDL) restraints added in 6.6 seconds 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8814 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 197 helices and 3 sheets defined 63.4% alpha, 0.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.50 Creating SS restraints... Processing helix chain 'Q' and resid 41 through 47 removed outlier: 3.790A pdb=" N GLN Q 46 " --> pdb=" O GLU Q 42 " (cutoff:3.500A) removed outlier: 4.527A pdb=" N PHE Q 47 " --> pdb=" O TRP Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 58 through 60 No H-bonds generated for 'chain 'Q' and resid 58 through 60' Processing helix chain 'S' and resid 2 through 29 Proline residue: S 7 - end of helix removed outlier: 3.807A pdb=" N ILE S 18 " --> pdb=" O CYS S 15 " (cutoff:3.500A) Proline residue: S 19 - end of helix Processing helix chain 'S' and resid 43 through 55 Processing helix chain 'S' and resid 66 through 68 No H-bonds generated for 'chain 'S' and resid 66 through 68' Processing helix chain 'U' and resid 3 through 13 Processing helix chain 'U' and resid 17 through 34 Proline residue: U 33 - end of helix Processing helix chain 'U' and resid 39 through 47 Processing helix chain 'U' and resid 79 through 83 Processing helix chain 'V' and resid 3 through 11 Processing helix chain 'V' and resid 18 through 43 Processing helix chain 'V' and resid 49 through 81 Processing helix chain 'V' and resid 87 through 105 Processing helix chain 'V' and resid 108 through 131 Processing helix chain 'W' and resid 33 through 100 Proline residue: W 73 - end of helix removed outlier: 4.115A pdb=" N LYS W 99 " --> pdb=" O ALA W 95 " (cutoff:3.500A) removed outlier: 5.971A pdb=" N ASP W 100 " --> pdb=" O ILE W 96 " (cutoff:3.500A) Processing helix chain 'W' and resid 121 through 124 No H-bonds generated for 'chain 'W' and resid 121 through 124' Processing helix chain 'W' and resid 130 through 142 removed outlier: 6.200A pdb=" N PHE W 140 " --> pdb=" O ALA W 136 " (cutoff:3.500A) removed outlier: 5.601A pdb=" N ILE W 141 " --> pdb=" O THR W 137 " (cutoff:3.500A) Processing helix chain 'X' and resid 76 through 88 Processing helix chain 'X' and resid 95 through 97 No H-bonds generated for 'chain 'X' and resid 95 through 97' Processing helix chain 'X' and resid 112 through 126 Processing helix chain 'X' and resid 132 through 137 removed outlier: 4.377A pdb=" N LYS X 137 " --> pdb=" O ILE X 133 " (cutoff:3.500A) Processing helix chain 'X' and resid 141 through 152 Processing helix chain 'Y' and resid 52 through 75 Processing helix chain 'Y' and resid 78 through 81 No H-bonds generated for 'chain 'Y' and resid 78 through 81' Processing helix chain 'Y' and resid 89 through 91 No H-bonds generated for 'chain 'Y' and resid 89 through 91' Processing helix chain 'Z' and resid 19 through 21 No H-bonds generated for 'chain 'Z' and resid 19 through 21' Processing helix chain 'Z' and resid 28 through 37 Processing helix chain 'Z' and resid 47 through 53 removed outlier: 5.222A pdb=" N TRP Z 51 " --> pdb=" O ASN Z 48 " (cutoff:3.500A) Processing helix chain 'Z' and resid 63 through 67 Processing helix chain 'Z' and resid 71 through 89 Processing helix chain 'a' and resid 62 through 92 Proline residue: a 81 - end of helix Processing helix chain 'a' and resid 109 through 112 removed outlier: 3.772A pdb=" N TYR a 112 " --> pdb=" O HIS a 109 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 109 through 112' Processing helix chain 'a' and resid 116 through 125 Processing helix chain 'a' and resid 129 through 163 Processing helix chain 'a' and resid 176 through 178 No H-bonds generated for 'chain 'a' and resid 176 through 178' Processing helix chain 'b' and resid 6 through 26 Processing helix chain 'b' and resid 65 through 73 Processing helix chain 'b' and resid 76 through 88 Processing helix chain 'c' and resid 34 through 36 No H-bonds generated for 'chain 'c' and resid 34 through 36' Processing helix chain 'c' and resid 45 through 54 Processing helix chain 'c' and resid 109 through 111 No H-bonds generated for 'chain 'c' and resid 109 through 111' Processing helix chain 'c' and resid 126 through 149 Processing helix chain 'd' and resid 29 through 58 removed outlier: 4.645A pdb=" N ARG d 43 " --> pdb=" O LEU d 39 " (cutoff:3.500A) Proline residue: d 44 - end of helix Processing helix chain 'd' and resid 74 through 76 No H-bonds generated for 'chain 'd' and resid 74 through 76' Processing helix chain 'd' and resid 82 through 124 removed outlier: 3.676A pdb=" N GLY d 118 " --> pdb=" O GLN d 114 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N GLU d 119 " --> pdb=" O GLN d 115 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N SER d 120 " --> pdb=" O ARG d 116 " (cutoff:3.500A) removed outlier: 3.952A pdb=" N TYR d 121 " --> pdb=" O GLU d 117 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N ARG d 122 " --> pdb=" O GLY d 118 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N GLN d 123 " --> pdb=" O GLU d 119 " (cutoff:3.500A) Processing helix chain 'd' and resid 126 through 143 Processing helix chain 'd' and resid 152 through 174 Processing helix chain 'e' and resid 66 through 69 No H-bonds generated for 'chain 'e' and resid 66 through 69' Processing helix chain 'e' and resid 80 through 94 Processing helix chain 'e' and resid 98 through 107 removed outlier: 3.672A pdb=" N SER e 103 " --> pdb=" O LEU e 99 " (cutoff:3.500A) Processing helix chain 'e' and resid 115 through 132 Processing helix chain 'e' and resid 144 through 146 No H-bonds generated for 'chain 'e' and resid 144 through 146' Processing helix chain 'f' and resid 41 through 73 Processing helix chain 'g' and resid 19 through 22 Processing helix chain 'g' and resid 31 through 50 Processing helix chain 'g' and resid 60 through 98 Processing helix chain 'g' and resid 100 through 102 No H-bonds generated for 'chain 'g' and resid 100 through 102' Processing helix chain 'g' and resid 111 through 113 No H-bonds generated for 'chain 'g' and resid 111 through 113' Processing helix chain 'h' and resid 6 through 10 Processing helix chain 'h' and resid 16 through 18 No H-bonds generated for 'chain 'h' and resid 16 through 18' Processing helix chain 'h' and resid 26 through 28 No H-bonds generated for 'chain 'h' and resid 26 through 28' Processing helix chain 'h' and resid 34 through 43 Processing helix chain 'h' and resid 49 through 55 Processing helix chain 'h' and resid 57 through 68 Processing helix chain 'h' and resid 70 through 89 Processing helix chain 'i' and resid 3 through 22 Processing helix chain 'i' and resid 26 through 44 removed outlier: 3.618A pdb=" N ILE i 41 " --> pdb=" O LEU i 37 " (cutoff:3.500A) Proline residue: i 42 - end of helix Processing helix chain 'i' and resid 50 through 80 Processing helix chain 'i' and resid 92 through 106 Processing helix chain 'i' and resid 113 through 121 removed outlier: 4.248A pdb=" N GLU i 117 " --> pdb=" O PHE i 113 " (cutoff:3.500A) Processing helix chain 'i' and resid 124 through 144 removed outlier: 3.890A pdb=" N GLN i 134 " --> pdb=" O LEU i 130 " (cutoff:3.500A) removed outlier: 5.435A pdb=" N LYS i 135 " --> pdb=" O LEU i 131 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N LEU i 136 " --> pdb=" O THR i 132 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ALA i 137 " --> pdb=" O TRP i 133 " (cutoff:3.500A) Proline residue: i 138 - end of helix Processing helix chain 'i' and resid 151 through 171 removed outlier: 3.764A pdb=" N LEU i 170 " --> pdb=" O GLY i 166 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASN i 171 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing helix chain 'i' and resid 175 through 191 Processing helix chain 'i' and resid 198 through 221 Processing helix chain 'i' and resid 227 through 235 removed outlier: 3.665A pdb=" N HIS i 232 " --> pdb=" O LEU i 228 " (cutoff:3.500A) removed outlier: 4.233A pdb=" N THR i 233 " --> pdb=" O SER i 229 " (cutoff:3.500A) removed outlier: 4.798A pdb=" N TRP i 234 " --> pdb=" O LEU i 230 " (cutoff:3.500A) removed outlier: 5.560A pdb=" N ASN i 235 " --> pdb=" O SER i 231 " (cutoff:3.500A) Processing helix chain 'i' and resid 238 through 251 Processing helix chain 'i' and resid 258 through 272 Proline residue: i 262 - end of helix Processing helix chain 'i' and resid 277 through 300 removed outlier: 4.278A pdb=" N LEU i 288 " --> pdb=" O MET i 284 " (cutoff:3.500A) removed outlier: 3.957A pdb=" N ASN i 289 " --> pdb=" O THR i 285 " (cutoff:3.500A) Processing helix chain 'i' and resid 310 through 316 Processing helix chain 'i' and resid 326 through 334 Processing helix chain 'i' and resid 337 through 345 Proline residue: i 341 - end of helix Processing helix chain 'j' and resid 2 through 24 Processing helix chain 'j' and resid 53 through 78 removed outlier: 3.728A pdb=" N LEU j 71 " --> pdb=" O LEU j 67 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU j 72 " --> pdb=" O GLU j 68 " (cutoff:3.500A) Proline residue: j 74 - end of helix removed outlier: 5.661A pdb=" N TRP j 77 " --> pdb=" O LEU j 73 " (cutoff:3.500A) Processing helix chain 'j' and resid 84 through 107 Processing helix chain 'k' and resid 3 through 21 Processing helix chain 'k' and resid 26 through 50 Processing helix chain 'k' and resid 55 through 85 Proline residue: k 60 - end of helix Processing helix chain 'k' and resid 90 through 92 No H-bonds generated for 'chain 'k' and resid 90 through 92' Processing helix chain 'l' and resid 3 through 23 removed outlier: 4.114A pdb=" N LEU l 12 " --> pdb=" O THR l 8 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N THR l 16 " --> pdb=" O LEU l 12 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE l 17 " --> pdb=" O THR l 13 " (cutoff:3.500A) Proline residue: l 18 - end of helix removed outlier: 4.904A pdb=" N ASN l 23 " --> pdb=" O ILE l 19 " (cutoff:3.500A) Processing helix chain 'l' and resid 26 through 28 No H-bonds generated for 'chain 'l' and resid 26 through 28' Processing helix chain 'l' and resid 32 through 57 removed outlier: 4.660A pdb=" N VAL l 49 " --> pdb=" O THR l 45 " (cutoff:3.500A) Proline residue: l 50 - end of helix Processing helix chain 'l' and resid 84 through 107 Proline residue: l 91 - end of helix removed outlier: 3.914A pdb=" N TRP l 106 " --> pdb=" O GLU l 102 " (cutoff:3.500A) Processing helix chain 'l' and resid 114 through 132 Processing helix chain 'l' and resid 137 through 155 Processing helix chain 'l' and resid 162 through 193 removed outlier: 4.039A pdb=" N GLY l 181 " --> pdb=" O ILE l 177 " (cutoff:3.500A) Processing helix chain 'l' and resid 198 through 204 Processing helix chain 'l' and resid 210 through 223 Processing helix chain 'l' and resid 227 through 229 No H-bonds generated for 'chain 'l' and resid 227 through 229' Processing helix chain 'l' and resid 231 through 238 removed outlier: 4.043A pdb=" N MET l 237 " --> pdb=" O LEU l 233 " (cutoff:3.500A) removed outlier: 5.335A pdb=" N GLU l 238 " --> pdb=" O PRO l 234 " (cutoff:3.500A) Processing helix chain 'l' and resid 241 through 246 Processing helix chain 'l' and resid 255 through 262 Processing helix chain 'l' and resid 264 through 267 No H-bonds generated for 'chain 'l' and resid 264 through 267' Processing helix chain 'l' and resid 272 through 294 removed outlier: 4.443A pdb=" N THR l 294 " --> pdb=" O LEU l 290 " (cutoff:3.500A) Processing helix chain 'l' and resid 298 through 318 Processing helix chain 'l' and resid 322 through 349 removed outlier: 3.731A pdb=" N PHE l 334 " --> pdb=" O CYS l 330 " (cutoff:3.500A) Processing helix chain 'l' and resid 356 through 358 No H-bonds generated for 'chain 'l' and resid 356 through 358' Processing helix chain 'l' and resid 367 through 381 Processing helix chain 'l' and resid 389 through 400 removed outlier: 4.714A pdb=" N LEU l 394 " --> pdb=" O TYR l 390 " (cutoff:3.500A) Processing helix chain 'l' and resid 406 through 431 Processing helix chain 'l' and resid 448 through 471 removed outlier: 3.692A pdb=" N LEU l 457 " --> pdb=" O SER l 453 " (cutoff:3.500A) removed outlier: 5.997A pdb=" N GLY l 465 " --> pdb=" O SER l 461 " (cutoff:3.500A) removed outlier: 5.385A pdb=" N PHE l 466 " --> pdb=" O ILE l 462 " (cutoff:3.500A) Processing helix chain 'l' and resid 484 through 487 No H-bonds generated for 'chain 'l' and resid 484 through 487' Processing helix chain 'l' and resid 489 through 509 removed outlier: 3.584A pdb=" N THR l 507 " --> pdb=" O GLU l 503 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N THR l 508 " --> pdb=" O LEU l 504 " (cutoff:3.500A) removed outlier: 4.653A pdb=" N TYR l 509 " --> pdb=" O ASN l 505 " (cutoff:3.500A) Processing helix chain 'l' and resid 518 through 524 Processing helix chain 'l' and resid 526 through 547 Proline residue: l 530 - end of helix removed outlier: 4.146A pdb=" N MET l 533 " --> pdb=" O PRO l 530 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N LEU l 536 " --> pdb=" O MET l 533 " (cutoff:3.500A) Proline residue: l 537 - end of helix removed outlier: 4.501A pdb=" N SER l 543 " --> pdb=" O HIS l 540 " (cutoff:3.500A) Processing helix chain 'l' and resid 557 through 561 Processing helix chain 'l' and resid 563 through 578 Processing helix chain 'l' and resid 584 through 602 removed outlier: 3.619A pdb=" N PHE l 602 " --> pdb=" O SER l 598 " (cutoff:3.500A) Processing helix chain 'm' and resid 5 through 21 Processing helix chain 'm' and resid 26 through 47 Processing helix chain 'm' and resid 50 through 74 removed outlier: 3.876A pdb=" N LEU m 61 " --> pdb=" O PHE m 57 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N LEU m 65 " --> pdb=" O LEU m 61 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N VAL m 66 " --> pdb=" O GLY m 62 " (cutoff:3.500A) Processing helix chain 'm' and resid 138 through 149 removed outlier: 4.101A pdb=" N LEU m 146 " --> pdb=" O GLY m 142 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N TYR m 147 " --> pdb=" O ILE m 143 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N SER m 148 " --> pdb=" O ALA m 144 " (cutoff:3.500A) Processing helix chain 'm' and resid 151 through 172 Processing helix chain 'n' and resid 8 through 34 removed outlier: 6.801A pdb=" N VAL n 13 " --> pdb=" O ARG n 9 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N HIS n 14 " --> pdb=" O ASP n 10 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ILE n 15 " --> pdb=" O HIS n 11 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N LEU n 16 " --> pdb=" O TRP n 12 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N VAL n 17 " --> pdb=" O VAL n 13 " (cutoff:3.500A) Proline residue: n 18 - end of helix removed outlier: 3.779A pdb=" N LYS n 34 " --> pdb=" O ARG n 30 " (cutoff:3.500A) Processing helix chain 'o' and resid 16 through 18 No H-bonds generated for 'chain 'o' and resid 16 through 18' Processing helix chain 'o' and resid 20 through 23 No H-bonds generated for 'chain 'o' and resid 20 through 23' Processing helix chain 'o' and resid 27 through 51 Processing helix chain 'o' and resid 63 through 73 Processing helix chain 'o' and resid 77 through 79 No H-bonds generated for 'chain 'o' and resid 77 through 79' Processing helix chain 'o' and resid 84 through 118 Proline residue: o 97 - end of helix Processing helix chain 'p' and resid 12 through 30 Processing helix chain 'p' and resid 34 through 51 removed outlier: 4.767A pdb=" N HIS p 51 " --> pdb=" O ARG p 47 " (cutoff:3.500A) Processing helix chain 'p' and resid 57 through 62 Processing helix chain 'p' and resid 65 through 73 Processing helix chain 'p' and resid 101 through 106 Processing helix chain 'p' and resid 109 through 113 Processing helix chain 'p' and resid 116 through 143 removed outlier: 3.838A pdb=" N GLU p 134 " --> pdb=" O ARG p 130 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS p 138 " --> pdb=" O GLU p 134 " (cutoff:3.500A) Processing helix chain 'p' and resid 168 through 171 No H-bonds generated for 'chain 'p' and resid 168 through 171' Processing helix chain 'r' and resid 2 through 16 Proline residue: r 7 - end of helix removed outlier: 4.188A pdb=" N LEU r 12 " --> pdb=" O THR r 8 " (cutoff:3.500A) Proline residue: r 13 - end of helix Processing helix chain 'r' and resid 23 through 42 removed outlier: 4.189A pdb=" N SER r 40 " --> pdb=" O LEU r 36 " (cutoff:3.500A) removed outlier: 4.705A pdb=" N LEU r 41 " --> pdb=" O ILE r 37 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N LEU r 42 " --> pdb=" O SER r 38 " (cutoff:3.500A) Processing helix chain 'r' and resid 62 through 83 removed outlier: 3.757A pdb=" N LEU r 73 " --> pdb=" O THR r 69 " (cutoff:3.500A) Proline residue: r 74 - end of helix removed outlier: 4.569A pdb=" N SER r 82 " --> pdb=" O MET r 78 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N HIS r 83 " --> pdb=" O ALA r 79 " (cutoff:3.500A) Processing helix chain 'r' and resid 89 through 111 removed outlier: 3.527A pdb=" N THR r 111 " --> pdb=" O ILE r 107 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 136 removed outlier: 4.675A pdb=" N LEU r 126 " --> pdb=" O PHE r 122 " (cutoff:3.500A) removed outlier: 4.411A pdb=" N VAL r 127 " --> pdb=" O GLU r 123 " (cutoff:3.500A) Proline residue: r 128 - end of helix Processing helix chain 'r' and resid 142 through 171 removed outlier: 4.012A pdb=" N THR r 153 " --> pdb=" O PHE r 149 " (cutoff:3.500A) Proline residue: r 159 - end of helix removed outlier: 3.535A pdb=" N VAL r 162 " --> pdb=" O LEU r 158 " (cutoff:3.500A) Processing helix chain 'r' and resid 176 through 181 Processing helix chain 'r' and resid 190 through 206 removed outlier: 4.562A pdb=" N ALA r 202 " --> pdb=" O ALA r 198 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N PHE r 203 " --> pdb=" O CYS r 199 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N LYS r 206 " --> pdb=" O ALA r 202 " (cutoff:3.500A) Processing helix chain 'r' and resid 214 through 222 removed outlier: 4.126A pdb=" N LYS r 218 " --> pdb=" O LEU r 214 " (cutoff:3.500A) Processing helix chain 'r' and resid 225 through 233 Processing helix chain 'r' and resid 235 through 248 removed outlier: 3.683A pdb=" N GLY r 239 " --> pdb=" O LEU r 236 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N THR r 247 " --> pdb=" O MET r 244 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N THR r 248 " --> pdb=" O ARG r 245 " (cutoff:3.500A) Processing helix chain 'r' and resid 254 through 277 removed outlier: 4.798A pdb=" N TYR r 259 " --> pdb=" O ASN r 255 " (cutoff:3.500A) Proline residue: r 260 - end of helix removed outlier: 3.991A pdb=" N ILE r 270 " --> pdb=" O MET r 266 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU r 277 " --> pdb=" O SER r 273 " (cutoff:3.500A) Processing helix chain 'r' and resid 282 through 303 Processing helix chain 'r' and resid 306 through 337 removed outlier: 3.698A pdb=" N ARG r 336 " --> pdb=" O THR r 332 " (cutoff:3.500A) Processing helix chain 'r' and resid 353 through 366 Processing helix chain 'r' and resid 373 through 388 Processing helix chain 'r' and resid 390 through 415 removed outlier: 3.647A pdb=" N ILE r 393 " --> pdb=" O ASN r 390 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N THR r 413 " --> pdb=" O MET r 410 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR r 414 " --> pdb=" O LEU r 411 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N GLN r 415 " --> pdb=" O ILE r 412 " (cutoff:3.500A) Processing helix chain 'r' and resid 431 through 449 Proline residue: r 443 - end of helix removed outlier: 4.407A pdb=" N LEU r 449 " --> pdb=" O LEU r 445 " (cutoff:3.500A) Processing helix chain 'r' and resid 451 through 454 Processing helix chain 's' and resid 2 through 31 Proline residue: s 12 - end of helix removed outlier: 3.816A pdb=" N LEU s 22 " --> pdb=" O ALA s 18 " (cutoff:3.500A) Processing helix chain 's' and resid 47 through 57 Processing helix chain 's' and resid 68 through 86 Proline residue: s 75 - end of helix removed outlier: 4.238A pdb=" N TRP s 86 " --> pdb=" O ALA s 82 " (cutoff:3.500A) Processing helix chain 's' and resid 101 through 122 removed outlier: 4.289A pdb=" N VAL s 113 " --> pdb=" O SER s 109 " (cutoff:3.500A) removed outlier: 5.125A pdb=" N TYR s 114 " --> pdb=" O SER s 110 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N SER s 115 " --> pdb=" O LEU s 111 " (cutoff:3.500A) removed outlier: 4.200A pdb=" N ILE s 116 " --> pdb=" O ALA s 112 " (cutoff:3.500A) Processing helix chain 's' and resid 126 through 156 removed outlier: 3.873A pdb=" N THR s 145 " --> pdb=" O SER s 141 " (cutoff:3.500A) removed outlier: 4.504A pdb=" N MET s 156 " --> pdb=" O SER s 152 " (cutoff:3.500A) Processing helix chain 's' and resid 164 through 168 Processing helix chain 's' and resid 174 through 177 No H-bonds generated for 'chain 's' and resid 174 through 177' Processing helix chain 's' and resid 179 through 192 Processing helix chain 's' and resid 218 through 242 Processing helix chain 's' and resid 252 through 276 Processing helix chain 's' and resid 282 through 311 removed outlier: 5.181A pdb=" N LEU s 294 " --> pdb=" O TRP s 290 " (cutoff:3.500A) Proline residue: s 295 - end of helix Proline residue: s 308 - end of helix Processing helix chain 'u' and resid 11 through 13 No H-bonds generated for 'chain 'u' and resid 11 through 13' Processing helix chain 'u' and resid 22 through 35 removed outlier: 4.956A pdb=" N HIS u 30 " --> pdb=" O LYS u 26 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N HIS u 31 " --> pdb=" O ALA u 27 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 50 Processing helix chain 'u' and resid 53 through 55 No H-bonds generated for 'chain 'u' and resid 53 through 55' Processing helix chain 'u' and resid 57 through 91 removed outlier: 4.002A pdb=" N ALA u 79 " --> pdb=" O LYS u 75 " (cutoff:3.500A) removed outlier: 8.164A pdb=" N GLU u 80 " --> pdb=" O ARG u 76 " (cutoff:3.500A) Proline residue: u 81 - end of helix Processing helix chain 'u' and resid 98 through 115 removed outlier: 3.768A pdb=" N ARG u 101 " --> pdb=" O ARG u 98 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N LYS u 102 " --> pdb=" O HIS u 99 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLN u 103 " --> pdb=" O CYS u 100 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL u 111 " --> pdb=" O ASP u 108 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU u 112 " --> pdb=" O GLU u 109 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ASP u 113 " --> pdb=" O CYS u 110 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N LEU u 115 " --> pdb=" O LEU u 112 " (cutoff:3.500A) Processing helix chain 'v' and resid 3 through 9 Processing helix chain 'v' and resid 13 through 15 No H-bonds generated for 'chain 'v' and resid 13 through 15' Processing helix chain 'v' and resid 27 through 29 No H-bonds generated for 'chain 'v' and resid 27 through 29' Processing helix chain 'v' and resid 43 through 48 Processing helix chain 'v' and resid 60 through 72 Processing helix chain 'v' and resid 77 through 79 No H-bonds generated for 'chain 'v' and resid 77 through 79' Processing helix chain 'v' and resid 81 through 124 Processing helix chain 'w' and resid 40 through 45 Processing helix chain 'w' and resid 70 through 81 Processing helix chain 'w' and resid 94 through 96 No H-bonds generated for 'chain 'w' and resid 94 through 96' Processing helix chain 'w' and resid 114 through 119 Processing helix chain 'w' and resid 127 through 153 Processing helix chain 'w' and resid 167 through 175 Processing helix chain 'w' and resid 181 through 197 removed outlier: 5.293A pdb=" N GLU w 197 " --> pdb=" O VAL w 193 " (cutoff:3.500A) Processing helix chain 'w' and resid 211 through 221 Processing helix chain 'w' and resid 226 through 228 No H-bonds generated for 'chain 'w' and resid 226 through 228' Processing helix chain 'w' and resid 231 through 243 Processing helix chain 'w' and resid 245 through 250 Processing helix chain 'w' and resid 266 through 275 Processing helix chain 'w' and resid 288 through 298 Processing helix chain 'w' and resid 301 through 304 No H-bonds generated for 'chain 'w' and resid 301 through 304' Processing helix chain 'w' and resid 306 through 309 removed outlier: 3.924A pdb=" N THR w 309 " --> pdb=" O ASN w 306 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 306 through 309' Processing helix chain 'w' and resid 321 through 332 Processing helix chain 'w' and resid 352 through 354 No H-bonds generated for 'chain 'w' and resid 352 through 354' Processing sheet with id= A, first strand: chain 'l' and resid 62 through 67 removed outlier: 6.569A pdb=" N LEU l 78 " --> pdb=" O ASN l 65 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'w' and resid 60 through 64 removed outlier: 6.654A pdb=" N VAL w 203 " --> pdb=" O THR w 61 " (cutoff:3.500A) removed outlier: 7.931A pdb=" N ASP w 63 " --> pdb=" O VAL w 203 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N VAL w 205 " --> pdb=" O ASP w 63 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N GLU w 254 " --> pdb=" O VAL w 204 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N TYR w 206 " --> pdb=" O GLU w 254 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N LEU w 256 " --> pdb=" O TYR w 206 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N ASP w 208 " --> pdb=" O LEU w 256 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N TYR w 258 " --> pdb=" O ASP w 208 " (cutoff:3.500A) No H-bonds generated for sheet with id= B Processing sheet with id= C, first strand: chain 'w' and resid 84 through 86 1997 hydrogen bonds defined for protein. 5655 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: 11.99 Time building geometry restraints manager: 17.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.32: 6132 1.32 - 1.46: 14885 1.46 - 1.60: 18115 1.60 - 1.74: 56 1.74 - 1.89: 516 Bond restraints: 39704 Sorted by residual: bond pdb=" C3' ADP w 401 " pdb=" C4' ADP w 401 " ideal model delta sigma weight residual 1.524 1.299 0.225 2.00e-02 2.50e+03 1.27e+02 bond pdb=" C18 UQ s 402 " pdb=" C19 UQ s 402 " ideal model delta sigma weight residual 1.336 1.556 -0.220 2.00e-02 2.50e+03 1.21e+02 bond pdb=" CB7 CDL i 401 " pdb=" OB8 CDL i 401 " ideal model delta sigma weight residual 1.334 1.454 -0.120 1.10e-02 8.26e+03 1.19e+02 bond pdb=" CB7 CDL a 201 " pdb=" OB8 CDL a 201 " ideal model delta sigma weight residual 1.334 1.452 -0.118 1.10e-02 8.26e+03 1.16e+02 bond pdb=" CA7 CDL a 201 " pdb=" OA8 CDL a 201 " ideal model delta sigma weight residual 1.334 1.452 -0.118 1.10e-02 8.26e+03 1.14e+02 ... (remaining 39699 not shown) Histogram of bond angle deviations from ideal: 98.35 - 105.58: 1137 105.58 - 112.80: 21322 112.80 - 120.02: 14293 120.02 - 127.24: 16328 127.24 - 134.46: 578 Bond angle restraints: 53658 Sorted by residual: angle pdb=" C11 CDL u 201 " pdb=" CA5 CDL u 201 " pdb=" OA6 CDL u 201 " ideal model delta sigma weight residual 111.33 121.31 -9.98 1.32e+00 5.72e-01 5.70e+01 angle pdb=" C11 CDL i 401 " pdb=" CA5 CDL i 401 " pdb=" OA6 CDL i 401 " ideal model delta sigma weight residual 111.33 121.24 -9.91 1.32e+00 5.72e-01 5.62e+01 angle pdb=" N MET i 89 " pdb=" CA MET i 89 " pdb=" C MET i 89 " ideal model delta sigma weight residual 111.28 119.17 -7.89 1.09e+00 8.42e-01 5.24e+01 angle pdb=" C51 CDL a 201 " pdb=" CB5 CDL a 201 " pdb=" OB6 CDL a 201 " ideal model delta sigma weight residual 111.33 120.45 -9.12 1.32e+00 5.72e-01 4.76e+01 angle pdb=" C11 CDL r 503 " pdb=" CA5 CDL r 503 " pdb=" OA6 CDL r 503 " ideal model delta sigma weight residual 111.33 120.29 -8.96 1.32e+00 5.72e-01 4.60e+01 ... (remaining 53653 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 33.58: 23191 33.58 - 67.16: 753 67.16 - 100.74: 70 100.74 - 134.33: 14 134.33 - 167.91: 16 Dihedral angle restraints: 24044 sinusoidal: 10406 harmonic: 13638 Sorted by residual: dihedral pdb=" C5' ADP w 401 " pdb=" O5' ADP w 401 " pdb=" PA ADP w 401 " pdb=" O2A ADP w 401 " ideal model delta sinusoidal sigma weight residual -60.00 107.91 -167.91 1 2.00e+01 2.50e-03 4.75e+01 dihedral pdb=" CA MET s 91 " pdb=" C MET s 91 " pdb=" N PRO s 92 " pdb=" CA PRO s 92 " ideal model delta harmonic sigma weight residual 0.00 -33.97 33.97 0 5.00e+00 4.00e-02 4.62e+01 dihedral pdb=" CA THR r 111 " pdb=" C THR r 111 " pdb=" N ALA r 112 " pdb=" CA ALA r 112 " ideal model delta harmonic sigma weight residual 180.00 153.37 26.63 0 5.00e+00 4.00e-02 2.84e+01 ... (remaining 24041 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.085: 5438 0.085 - 0.170: 367 0.170 - 0.255: 26 0.255 - 0.341: 3 0.341 - 0.426: 1 Chirality restraints: 5835 Sorted by residual: chirality pdb=" CA TRP u 86 " pdb=" N TRP u 86 " pdb=" C TRP u 86 " pdb=" CB TRP u 86 " both_signs ideal model delta sigma weight residual False 2.51 2.08 0.43 2.00e-01 2.50e+01 4.53e+00 chirality pdb=" CA PHE i 90 " pdb=" N PHE i 90 " pdb=" C PHE i 90 " pdb=" CB PHE i 90 " both_signs ideal model delta sigma weight residual False 2.51 2.20 0.31 2.00e-01 2.50e+01 2.40e+00 chirality pdb=" CA LYS w 243 " pdb=" N LYS w 243 " pdb=" C LYS w 243 " pdb=" CB LYS w 243 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.06e+00 ... (remaining 5832 not shown) Planarity restraints: 6566 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 UQ s 402 " -0.432 2.00e-02 2.50e+03 4.40e-01 2.42e+03 pdb=" C11 UQ s 402 " -0.055 2.00e-02 2.50e+03 pdb=" C7 UQ s 402 " -0.513 2.00e-02 2.50e+03 pdb=" C8 UQ s 402 " 0.581 2.00e-02 2.50e+03 pdb=" C9 UQ s 402 " 0.420 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C17 UQ s 402 " -0.191 2.00e-02 2.50e+03 2.21e-01 6.09e+02 pdb=" C18 UQ s 402 " 0.132 2.00e-02 2.50e+03 pdb=" C19 UQ s 402 " 0.351 2.00e-02 2.50e+03 pdb=" C20 UQ s 402 " -0.038 2.00e-02 2.50e+03 pdb=" C21 UQ s 402 " -0.255 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C12 UQ s 402 " 0.073 2.00e-02 2.50e+03 1.71e-01 3.67e+02 pdb=" C13 UQ s 402 " 0.013 2.00e-02 2.50e+03 pdb=" C14 UQ s 402 " -0.330 2.00e-02 2.50e+03 pdb=" C15 UQ s 402 " 0.082 2.00e-02 2.50e+03 pdb=" C16 UQ s 402 " 0.162 2.00e-02 2.50e+03 ... (remaining 6563 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 584 2.64 - 3.21: 36024 3.21 - 3.77: 63753 3.77 - 4.34: 90459 4.34 - 4.90: 144738 Nonbonded interactions: 335558 Sorted by model distance: nonbonded pdb=" N GLN u 103 " pdb=" OE1 GLN u 103 " model vdw 2.079 2.520 nonbonded pdb=" OH TYR o 23 " pdb=" OE1 GLU p 68 " model vdw 2.079 2.440 nonbonded pdb=" O HOH l 821 " pdb=" O HOH l 824 " model vdw 2.090 2.440 nonbonded pdb=" O PRO s 316 " pdb=" O HOH s 501 " model vdw 2.091 2.440 nonbonded pdb=" O THR s 193 " pdb=" O HOH s 502 " model vdw 2.113 2.440 ... (remaining 335553 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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=0.50 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 8.700 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: 0.030 Extract box with map and model: 25.090 Check model and map are aligned: 0.770 Set scattering table: 0.400 Process input model: 98.060 Find NCS groups from input model: 1.310 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.040 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 148.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8440 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 : 0.007 0.225 39704 Z= 0.440 Angle : 0.883 16.894 53658 Z= 0.468 Chirality : 0.046 0.426 5835 Planarity : 0.008 0.440 6566 Dihedral : 16.833 167.908 15218 Min Nonbonded Distance : 2.079 Molprobity Statistics. All-atom Clashscore : 12.06 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.99 % Favored : 95.92 % Rotamer: Outliers : 0.20 % Allowed : 0.32 % Favored : 99.48 % Cbeta Deviations : 0.05 % Peptide Plane: Cis-proline : 2.47 % Cis-general : 0.00 % Twisted Proline : 0.35 % 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: 1.41 (0.12), residues: 4586 helix: 1.74 (0.09), residues: 2933 sheet: -0.44 (1.04), residues: 25 loop : -0.50 (0.15), residues: 1628 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.001 TRP l 68 HIS 0.005 0.001 HIS p 26 PHE 0.030 0.002 PHE l 498 TYR 0.024 0.001 TYR e 128 ARG 0.010 0.001 ARG g 51 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 823 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 815 time to evaluate : 4.446 Fit side-chains REVERT: X 77 GLU cc_start: 0.7904 (tp30) cc_final: 0.7298 (tp30) REVERT: g 92 MET cc_start: 0.8639 (ttp) cc_final: 0.8436 (ttm) REVERT: m 57 PHE cc_start: 0.7697 (t80) cc_final: 0.7102 (t80) REVERT: s 51 ASP cc_start: 0.8016 (m-30) cc_final: 0.7785 (m-30) REVERT: w 62 VAL cc_start: 0.8039 (t) cc_final: 0.7835 (m) REVERT: w 120 ASP cc_start: 0.7173 (t70) cc_final: 0.6753 (t0) outliers start: 8 outliers final: 4 residues processed: 819 average time/residue: 1.6824 time to fit residues: 1642.1145 Evaluate side-chains 677 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 673 time to evaluate : 4.522 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain i residue 278 MET Chi-restraints excluded: chain l residue 597 ILE Chi-restraints excluded: chain v residue 8 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 382 optimal weight: 0.8980 chunk 343 optimal weight: 0.8980 chunk 190 optimal weight: 5.9990 chunk 117 optimal weight: 8.9990 chunk 231 optimal weight: 0.4980 chunk 183 optimal weight: 1.9990 chunk 355 optimal weight: 3.9990 chunk 137 optimal weight: 10.0000 chunk 215 optimal weight: 1.9990 chunk 264 optimal weight: 3.9990 chunk 411 optimal weight: 0.4980 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN X 115 GLN c 127 ASN e 65 ASN e 145 ASN f 61 GLN i 91 ASN i 150 ASN ** i 171 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 59 GLN l 175 ASN ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 518 GLN n 14 HIS p 75 GLN p 141 GLN r 169 ASN r 390 ASN s 230 ASN s 287 HIS u 77 HIS u 95 GLN ** v 4 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN w 235 GLN w 239 ASN w 306 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.0875 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 39704 Z= 0.169 Angle : 0.555 7.894 53658 Z= 0.278 Chirality : 0.040 0.180 5835 Planarity : 0.005 0.051 6566 Dihedral : 15.549 172.692 6099 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 7.01 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.82 % Favored : 96.14 % Rotamer: Outliers : 1.80 % Allowed : 8.17 % Favored : 90.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.12), residues: 4586 helix: 1.93 (0.10), residues: 2936 sheet: -0.37 (1.03), residues: 25 loop : -0.43 (0.15), residues: 1625 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP l 68 HIS 0.005 0.001 HIS v 4 PHE 0.028 0.001 PHE i 292 TYR 0.022 0.001 TYR l 422 ARG 0.008 0.000 ARG n 30 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 786 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 713 time to evaluate : 4.741 Fit side-chains REVERT: S 4 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7378 (mp0) REVERT: V 58 ARG cc_start: 0.5859 (ptm160) cc_final: 0.5489 (ptm-80) REVERT: a 163 ARG cc_start: 0.8713 (OUTLIER) cc_final: 0.7854 (mtp180) REVERT: c 185 GLU cc_start: 0.6678 (OUTLIER) cc_final: 0.6101 (tm-30) REVERT: h 74 LYS cc_start: 0.8326 (mptm) cc_final: 0.8104 (mptt) REVERT: i 104 MET cc_start: 0.8456 (ttp) cc_final: 0.8236 (ttm) REVERT: l 599 MET cc_start: 0.7614 (mmm) cc_final: 0.7323 (mtp) REVERT: m 3 MET cc_start: 0.2328 (mmm) cc_final: 0.1347 (ppp) REVERT: m 31 LEU cc_start: 0.8408 (OUTLIER) cc_final: 0.8152 (mt) REVERT: m 57 PHE cc_start: 0.7657 (t80) cc_final: 0.6999 (t80) REVERT: m 141 MET cc_start: 0.8196 (mmp) cc_final: 0.7746 (mmp) REVERT: p 44 MET cc_start: 0.8104 (OUTLIER) cc_final: 0.7891 (tpp) REVERT: p 139 GLN cc_start: 0.8276 (OUTLIER) cc_final: 0.7512 (tm-30) REVERT: s 51 ASP cc_start: 0.7970 (m-30) cc_final: 0.7736 (m-30) REVERT: s 134 ARG cc_start: 0.7713 (OUTLIER) cc_final: 0.7100 (mpt-90) REVERT: u 76 ARG cc_start: 0.7139 (mtm110) cc_final: 0.6785 (mtt90) REVERT: w 120 ASP cc_start: 0.7222 (t70) cc_final: 0.6839 (t0) REVERT: w 272 ASP cc_start: 0.7454 (m-30) cc_final: 0.7233 (m-30) outliers start: 73 outliers final: 27 residues processed: 740 average time/residue: 1.6860 time to fit residues: 1489.6631 Evaluate side-chains 715 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 681 time to evaluate : 4.292 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 4 GLU Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 33 LEU Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain i residue 257 LEU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 544 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 11 THR Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 44 MET Chi-restraints excluded: chain p residue 139 GLN Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain w residue 257 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 228 optimal weight: 6.9990 chunk 127 optimal weight: 2.9990 chunk 342 optimal weight: 9.9990 chunk 280 optimal weight: 7.9990 chunk 113 optimal weight: 0.9980 chunk 412 optimal weight: 1.9990 chunk 445 optimal weight: 10.0000 chunk 367 optimal weight: 1.9990 chunk 408 optimal weight: 5.9990 chunk 140 optimal weight: 3.9990 chunk 330 optimal weight: 5.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN X 115 GLN c 127 ASN ** e 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 145 ASN f 61 GLN i 150 ASN l 59 GLN l 175 ASN ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 518 GLN o 126 ASN p 141 GLN r 175 ASN s 258 ASN s 287 HIS u 77 HIS v 4 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN w 219 GLN w 306 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8511 moved from start: 0.1040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 39704 Z= 0.260 Angle : 0.594 9.440 53658 Z= 0.299 Chirality : 0.042 0.195 5835 Planarity : 0.005 0.053 6566 Dihedral : 14.820 176.869 6090 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.77 % Favored : 96.18 % Rotamer: Outliers : 2.54 % Allowed : 10.07 % Favored : 87.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.55 (0.12), residues: 4586 helix: 1.84 (0.09), residues: 2944 sheet: -0.52 (1.02), residues: 25 loop : -0.44 (0.15), residues: 1617 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP l 68 HIS 0.005 0.001 HIS s 247 PHE 0.030 0.002 PHE i 292 TYR 0.019 0.002 TYR m 70 ARG 0.004 0.000 ARG Y 72 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 793 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 690 time to evaluate : 5.110 Fit side-chains revert: symmetry clash REVERT: Q 46 GLN cc_start: 0.8095 (mt0) cc_final: 0.7891 (mt0) REVERT: S 4 GLU cc_start: 0.7748 (OUTLIER) cc_final: 0.7414 (mp0) REVERT: a 163 ARG cc_start: 0.8795 (OUTLIER) cc_final: 0.7592 (mtp180) REVERT: c 185 GLU cc_start: 0.6779 (OUTLIER) cc_final: 0.6195 (tm-30) REVERT: i 100 MET cc_start: 0.8004 (OUTLIER) cc_final: 0.7583 (mtm) REVERT: l 45 THR cc_start: 0.8777 (t) cc_final: 0.8514 (m) REVERT: l 331 MET cc_start: 0.8749 (OUTLIER) cc_final: 0.7509 (mmp) REVERT: m 31 LEU cc_start: 0.8463 (OUTLIER) cc_final: 0.8198 (mt) REVERT: m 57 PHE cc_start: 0.7705 (t80) cc_final: 0.7040 (t80) REVERT: p 44 MET cc_start: 0.8142 (OUTLIER) cc_final: 0.7792 (tpt) REVERT: p 139 GLN cc_start: 0.8338 (OUTLIER) cc_final: 0.7217 (tm-30) REVERT: r 10 MET cc_start: 0.8420 (mmp) cc_final: 0.8149 (mmp) REVERT: s 51 ASP cc_start: 0.8024 (m-30) cc_final: 0.7751 (m-30) REVERT: s 134 ARG cc_start: 0.7802 (OUTLIER) cc_final: 0.7193 (mpt-90) REVERT: u 17 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.6919 (mt-10) REVERT: v 54 GLN cc_start: 0.8394 (OUTLIER) cc_final: 0.7754 (pp30) REVERT: w 120 ASP cc_start: 0.7276 (t70) cc_final: 0.6913 (t70) REVERT: w 184 VAL cc_start: 0.8495 (OUTLIER) cc_final: 0.8259 (t) REVERT: w 272 ASP cc_start: 0.7647 (m-30) cc_final: 0.7392 (m-30) outliers start: 103 outliers final: 56 residues processed: 729 average time/residue: 1.7223 time to fit residues: 1507.7764 Evaluate side-chains 729 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 661 time to evaluate : 4.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 4 GLU Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain c residue 32 VAL Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 141 LEU Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 33 LEU Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 4 MET Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 257 LEU Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain m residue 11 THR Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 36 SER Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain p residue 44 MET Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain p residue 139 GLN Chi-restraints excluded: chain r residue 138 ASN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 7 LEU Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 91 MET Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 17 GLU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 139 GLU Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 257 GLN Chi-restraints excluded: chain w residue 288 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 407 optimal weight: 3.9990 chunk 309 optimal weight: 5.9990 chunk 213 optimal weight: 3.9990 chunk 45 optimal weight: 4.9990 chunk 196 optimal weight: 10.0000 chunk 276 optimal weight: 0.9990 chunk 413 optimal weight: 8.9990 chunk 437 optimal weight: 0.9990 chunk 216 optimal weight: 1.9990 chunk 391 optimal weight: 6.9990 chunk 118 optimal weight: 0.9980 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN c 127 ASN e 65 ASN e 145 ASN f 61 GLN i 150 ASN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN p 141 GLN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8498 moved from start: 0.1222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 39704 Z= 0.207 Angle : 0.556 8.269 53658 Z= 0.280 Chirality : 0.041 0.188 5835 Planarity : 0.005 0.052 6566 Dihedral : 13.989 163.223 6090 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.88 % Favored : 96.08 % Rotamer: Outliers : 2.93 % Allowed : 11.17 % Favored : 85.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.64 (0.12), residues: 4586 helix: 1.93 (0.09), residues: 2933 sheet: -0.66 (0.96), residues: 25 loop : -0.42 (0.16), residues: 1628 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP l 144 HIS 0.004 0.001 HIS w 186 PHE 0.029 0.002 PHE i 292 TYR 0.020 0.001 TYR l 422 ARG 0.004 0.000 ARG d 43 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 811 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 692 time to evaluate : 4.223 Fit side-chains revert: symmetry clash REVERT: Q 45 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.7470 (mt-10) REVERT: S 4 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7384 (mp0) REVERT: V 58 ARG cc_start: 0.5894 (ptm160) cc_final: 0.5598 (ptm-80) REVERT: W 108 GLU cc_start: 0.8175 (OUTLIER) cc_final: 0.7710 (tt0) REVERT: X 81 ASP cc_start: 0.8008 (m-30) cc_final: 0.7802 (m-30) REVERT: Y 78 ASP cc_start: 0.7269 (OUTLIER) cc_final: 0.6963 (m-30) REVERT: a 69 LYS cc_start: 0.8548 (mttp) cc_final: 0.8343 (mttt) REVERT: a 148 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7167 (mp0) REVERT: a 163 ARG cc_start: 0.8785 (OUTLIER) cc_final: 0.7594 (mtp180) REVERT: c 185 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.6229 (tm-30) REVERT: e 146 LYS cc_start: 0.8465 (OUTLIER) cc_final: 0.8150 (ttpp) REVERT: h 39 GLU cc_start: 0.8611 (OUTLIER) cc_final: 0.8070 (mp0) REVERT: i 100 MET cc_start: 0.8015 (OUTLIER) cc_final: 0.7762 (mtm) REVERT: k 33 LEU cc_start: 0.8698 (OUTLIER) cc_final: 0.8417 (mp) REVERT: l 45 THR cc_start: 0.8766 (t) cc_final: 0.8521 (m) REVERT: l 59 GLN cc_start: 0.8104 (OUTLIER) cc_final: 0.7584 (tp40) REVERT: l 60 GLU cc_start: 0.8039 (OUTLIER) cc_final: 0.6793 (mp0) REVERT: l 331 MET cc_start: 0.8744 (OUTLIER) cc_final: 0.7613 (mmp) REVERT: l 410 LEU cc_start: 0.8302 (OUTLIER) cc_final: 0.7870 (mp) REVERT: l 525 MET cc_start: 0.8778 (OUTLIER) cc_final: 0.7643 (mpp) REVERT: m 31 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8197 (mt) REVERT: m 57 PHE cc_start: 0.7725 (t80) cc_final: 0.7049 (t80) REVERT: p 44 MET cc_start: 0.8168 (OUTLIER) cc_final: 0.7935 (tpp) REVERT: r 103 GLN cc_start: 0.8898 (OUTLIER) cc_final: 0.8095 (tt0) REVERT: s 51 ASP cc_start: 0.7990 (m-30) cc_final: 0.7708 (m-30) REVERT: s 134 ARG cc_start: 0.7781 (OUTLIER) cc_final: 0.7168 (mpt-90) REVERT: v 54 GLN cc_start: 0.8305 (OUTLIER) cc_final: 0.7778 (pp30) REVERT: v 107 ARG cc_start: 0.8124 (OUTLIER) cc_final: 0.7592 (mtt-85) REVERT: w 120 ASP cc_start: 0.7238 (t70) cc_final: 0.6852 (t70) REVERT: w 184 VAL cc_start: 0.8507 (OUTLIER) cc_final: 0.8209 (t) REVERT: w 227 MET cc_start: 0.6864 (OUTLIER) cc_final: 0.5707 (mtt) REVERT: w 272 ASP cc_start: 0.7702 (m-30) cc_final: 0.7501 (m-30) outliers start: 119 outliers final: 49 residues processed: 739 average time/residue: 1.6042 time to fit residues: 1422.9001 Evaluate side-chains 741 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 668 time to evaluate : 4.714 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Q residue 45 GLU Chi-restraints excluded: chain S residue 4 GLU Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain c residue 141 LEU Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain d residue 127 LYS Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain g residue 92 MET Chi-restraints excluded: chain h residue 39 GLU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 257 LEU Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain k residue 33 LEU Chi-restraints excluded: chain l residue 59 GLN Chi-restraints excluded: chain l residue 60 GLU Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 597 ILE Chi-restraints excluded: chain m residue 11 THR Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 36 SER Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain p residue 44 MET Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain r residue 103 GLN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 442 LEU Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 79 LEU Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 100 CYS Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 227 MET Chi-restraints excluded: chain w residue 288 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 364 optimal weight: 5.9990 chunk 248 optimal weight: 9.9990 chunk 6 optimal weight: 7.9990 chunk 326 optimal weight: 7.9990 chunk 180 optimal weight: 5.9990 chunk 373 optimal weight: 10.0000 chunk 302 optimal weight: 2.9990 chunk 0 optimal weight: 10.0000 chunk 223 optimal weight: 7.9990 chunk 393 optimal weight: 3.9990 chunk 110 optimal weight: 7.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN Y 83 HIS c 127 ASN d 131 GLN ** e 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 145 ASN f 61 GLN i 150 ASN i 310 ASN l 59 GLN l 175 ASN ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 75 ASN o 126 ASN p 141 GLN r 390 ASN s 157 ASN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN ** w 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 235 GLN w 239 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8592 moved from start: 0.1621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.067 39704 Z= 0.473 Angle : 0.739 14.116 53658 Z= 0.372 Chirality : 0.050 0.249 5835 Planarity : 0.006 0.055 6566 Dihedral : 14.523 153.709 6090 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.07 % Allowed : 4.34 % Favored : 95.60 % Rotamer: Outliers : 3.69 % Allowed : 11.67 % Favored : 84.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % 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: 1.07 (0.12), residues: 4586 helix: 1.43 (0.09), residues: 2950 sheet: -0.84 (0.99), residues: 23 loop : -0.56 (0.16), residues: 1613 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP c 145 HIS 0.010 0.002 HIS c 106 PHE 0.028 0.003 PHE i 292 TYR 0.031 0.003 TYR c 184 ARG 0.007 0.001 ARG o 36 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 834 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 684 time to evaluate : 4.798 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: Q 46 GLN cc_start: 0.8315 (mt0) cc_final: 0.8111 (mt0) REVERT: Q 52 MET cc_start: 0.7967 (mmt) cc_final: 0.7686 (mmt) REVERT: S 4 GLU cc_start: 0.7806 (OUTLIER) cc_final: 0.7460 (mp0) REVERT: W 108 GLU cc_start: 0.8266 (OUTLIER) cc_final: 0.7746 (tt0) REVERT: X 77 GLU cc_start: 0.8020 (OUTLIER) cc_final: 0.7111 (tp30) REVERT: Y 78 ASP cc_start: 0.7450 (OUTLIER) cc_final: 0.7130 (m-30) REVERT: Z 73 TRP cc_start: 0.7678 (t60) cc_final: 0.7001 (t60) REVERT: a 148 GLU cc_start: 0.7596 (OUTLIER) cc_final: 0.7187 (mp0) REVERT: a 163 ARG cc_start: 0.8893 (OUTLIER) cc_final: 0.7889 (mtp180) REVERT: b 115 GLU cc_start: 0.7647 (OUTLIER) cc_final: 0.7187 (pm20) REVERT: b 118 PRO cc_start: 0.8807 (Cg_endo) cc_final: 0.8594 (Cg_exo) REVERT: d 55 GLN cc_start: 0.8878 (OUTLIER) cc_final: 0.7937 (mp10) REVERT: e 146 LYS cc_start: 0.8489 (OUTLIER) cc_final: 0.8179 (ttpp) REVERT: i 100 MET cc_start: 0.8103 (OUTLIER) cc_final: 0.7845 (mtm) REVERT: l 45 THR cc_start: 0.8833 (t) cc_final: 0.8596 (m) REVERT: l 59 GLN cc_start: 0.8106 (tt0) cc_final: 0.7799 (tp40) REVERT: l 60 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.6950 (mp0) REVERT: l 331 MET cc_start: 0.8807 (OUTLIER) cc_final: 0.7570 (mmp) REVERT: l 410 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8394 (mt) REVERT: l 525 MET cc_start: 0.8723 (OUTLIER) cc_final: 0.7888 (mpp) REVERT: l 580 GLN cc_start: 0.8060 (OUTLIER) cc_final: 0.7317 (mp-120) REVERT: m 3 MET cc_start: 0.2917 (mmm) cc_final: 0.2586 (mmt) REVERT: m 31 LEU cc_start: 0.8614 (OUTLIER) cc_final: 0.8321 (mt) REVERT: m 57 PHE cc_start: 0.7862 (t80) cc_final: 0.7106 (t80) REVERT: n 30 ARG cc_start: 0.7153 (ttm-80) cc_final: 0.6911 (mtp180) REVERT: o 120 LYS cc_start: 0.7703 (OUTLIER) cc_final: 0.7223 (ptpt) REVERT: p 44 MET cc_start: 0.8142 (OUTLIER) cc_final: 0.7869 (tpt) REVERT: p 139 GLN cc_start: 0.8394 (OUTLIER) cc_final: 0.6877 (tm-30) REVERT: s 1 MET cc_start: 0.6946 (OUTLIER) cc_final: 0.6577 (mmm) REVERT: s 24 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7989 (tt0) REVERT: s 51 ASP cc_start: 0.8107 (m-30) cc_final: 0.7855 (m-30) REVERT: s 134 ARG cc_start: 0.7982 (OUTLIER) cc_final: 0.7383 (mpt-90) REVERT: v 54 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.8058 (pp30) REVERT: v 105 GLU cc_start: 0.8244 (OUTLIER) cc_final: 0.6684 (tp30) REVERT: v 107 ARG cc_start: 0.8335 (OUTLIER) cc_final: 0.7901 (mtt-85) REVERT: v 109 LEU cc_start: 0.7684 (mt) cc_final: 0.7228 (mt) REVERT: w 120 ASP cc_start: 0.7401 (t70) cc_final: 0.6907 (t70) REVERT: w 184 VAL cc_start: 0.8491 (OUTLIER) cc_final: 0.8231 (t) REVERT: w 272 ASP cc_start: 0.7939 (m-30) cc_final: 0.7719 (m-30) outliers start: 150 outliers final: 65 residues processed: 754 average time/residue: 1.5931 time to fit residues: 1443.1774 Evaluate side-chains 746 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 655 time to evaluate : 4.627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 1 MET Chi-restraints excluded: chain S residue 4 GLU Chi-restraints excluded: chain S residue 38 VAL Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 18 VAL Chi-restraints excluded: chain U residue 34 SER Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 4 THR Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 108 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain X residue 77 GLU Chi-restraints excluded: chain X residue 155 TYR Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain Z residue 80 VAL Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 141 LEU Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 36 ILE Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain e residue 146 LYS Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 104 MET Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 257 LEU Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain l residue 21 MET Chi-restraints excluded: chain l residue 60 GLU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 191 THR Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 410 LEU Chi-restraints excluded: chain l residue 525 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 11 THR Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 36 SER Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 120 LYS Chi-restraints excluded: chain p residue 44 MET Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain p residue 139 GLN Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 177 LEU Chi-restraints excluded: chain r residue 303 ILE Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain r residue 442 LEU Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 8 SER Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 24 GLU Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 6 GLU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain u residue 63 VAL Chi-restraints excluded: chain u residue 78 CYS Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 105 GLU Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 76 GLU Chi-restraints excluded: chain w residue 184 VAL Chi-restraints excluded: chain w residue 257 GLN Chi-restraints excluded: chain w residue 288 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 147 optimal weight: 7.9990 chunk 394 optimal weight: 2.9990 chunk 86 optimal weight: 2.9990 chunk 257 optimal weight: 0.9990 chunk 108 optimal weight: 10.0000 chunk 438 optimal weight: 10.0000 chunk 363 optimal weight: 5.9990 chunk 202 optimal weight: 0.9980 chunk 36 optimal weight: 0.8980 chunk 144 optimal weight: 0.7980 chunk 230 optimal weight: 3.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN c 127 ASN e 65 ASN e 145 ASN f 61 GLN i 150 ASN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 221 HIS ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN p 141 GLN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** v 85 HIS ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 85 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 0.1488 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 39704 Z= 0.182 Angle : 0.556 11.611 53658 Z= 0.282 Chirality : 0.040 0.194 5835 Planarity : 0.005 0.051 6566 Dihedral : 13.649 138.862 6090 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.75 % Favored : 96.21 % Rotamer: Outliers : 2.61 % Allowed : 13.24 % Favored : 84.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.50 (0.13), residues: 4586 helix: 1.80 (0.10), residues: 2941 sheet: -0.67 (0.99), residues: 23 loop : -0.44 (0.16), residues: 1622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP l 144 HIS 0.005 0.001 HIS p 26 PHE 0.029 0.001 PHE i 292 TYR 0.021 0.001 TYR l 422 ARG 0.005 0.000 ARG g 51 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 797 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 691 time to evaluate : 4.588 Fit side-chains revert: symmetry clash REVERT: Q 52 MET cc_start: 0.7906 (mmt) cc_final: 0.7691 (mmt) REVERT: X 77 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7623 (tp30) REVERT: Y 78 ASP cc_start: 0.7324 (OUTLIER) cc_final: 0.6919 (m-30) REVERT: a 69 LYS cc_start: 0.8572 (mttp) cc_final: 0.8372 (mttt) REVERT: a 148 GLU cc_start: 0.7573 (OUTLIER) cc_final: 0.7137 (mp0) REVERT: a 163 ARG cc_start: 0.8803 (OUTLIER) cc_final: 0.7695 (mtp180) REVERT: b 115 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7190 (pm20) REVERT: b 118 PRO cc_start: 0.8785 (Cg_endo) cc_final: 0.8569 (Cg_exo) REVERT: c 185 GLU cc_start: 0.6940 (OUTLIER) cc_final: 0.6257 (tm-30) REVERT: d 38 ASP cc_start: 0.7094 (OUTLIER) cc_final: 0.6782 (t70) REVERT: d 55 GLN cc_start: 0.8731 (OUTLIER) cc_final: 0.7782 (mp10) REVERT: h 39 GLU cc_start: 0.8598 (OUTLIER) cc_final: 0.8072 (mp0) REVERT: i 90 PHE cc_start: 0.6287 (m-80) cc_final: 0.6053 (m-80) REVERT: i 100 MET cc_start: 0.8012 (OUTLIER) cc_final: 0.7812 (mtm) REVERT: i 104 MET cc_start: 0.8484 (OUTLIER) cc_final: 0.8257 (ttm) REVERT: l 45 THR cc_start: 0.8774 (t) cc_final: 0.8539 (m) REVERT: l 59 GLN cc_start: 0.8031 (tt0) cc_final: 0.7721 (tp40) REVERT: l 60 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.6807 (mp0) REVERT: l 331 MET cc_start: 0.8758 (OUTLIER) cc_final: 0.7659 (mmp) REVERT: l 410 LEU cc_start: 0.8416 (mp) cc_final: 0.8099 (mt) REVERT: l 571 MET cc_start: 0.8315 (ttp) cc_final: 0.7974 (ttm) REVERT: l 580 GLN cc_start: 0.7998 (OUTLIER) cc_final: 0.7287 (mp-120) REVERT: m 31 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8216 (mt) REVERT: m 57 PHE cc_start: 0.7729 (t80) cc_final: 0.6976 (t80) REVERT: o 120 LYS cc_start: 0.7629 (OUTLIER) cc_final: 0.7143 (ptpt) REVERT: s 1 MET cc_start: 0.6821 (OUTLIER) cc_final: 0.6472 (mmm) REVERT: s 51 ASP cc_start: 0.8033 (m-30) cc_final: 0.7758 (m-30) REVERT: s 134 ARG cc_start: 0.7826 (OUTLIER) cc_final: 0.7167 (mpt-90) REVERT: v 54 GLN cc_start: 0.8354 (OUTLIER) cc_final: 0.7902 (pp30) REVERT: v 83 GLU cc_start: 0.8280 (mp0) cc_final: 0.8062 (mp0) REVERT: v 107 ARG cc_start: 0.8261 (OUTLIER) cc_final: 0.7676 (mtt-85) REVERT: v 109 LEU cc_start: 0.7515 (mt) cc_final: 0.7082 (mt) REVERT: w 120 ASP cc_start: 0.7261 (t70) cc_final: 0.6852 (t70) REVERT: w 227 MET cc_start: 0.6900 (OUTLIER) cc_final: 0.5856 (mtt) outliers start: 106 outliers final: 41 residues processed: 732 average time/residue: 1.6522 time to fit residues: 1449.7497 Evaluate side-chains 728 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 666 time to evaluate : 4.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain X residue 77 GLU Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 31 THR Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 19 GLU Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain h residue 39 GLU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 104 MET Chi-restraints excluded: chain i residue 211 MET Chi-restraints excluded: chain i residue 239 VAL Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 33 LEU Chi-restraints excluded: chain l residue 21 MET Chi-restraints excluded: chain l residue 60 GLU Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain m residue 36 SER Chi-restraints excluded: chain m residue 135 PHE Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 120 LYS Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain r residue 442 LEU Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 214 ILE Chi-restraints excluded: chain w residue 227 MET Chi-restraints excluded: chain w residue 257 GLN Chi-restraints excluded: chain w residue 288 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 422 optimal weight: 10.0000 chunk 49 optimal weight: 0.9980 chunk 249 optimal weight: 6.9990 chunk 320 optimal weight: 0.9980 chunk 247 optimal weight: 4.9990 chunk 368 optimal weight: 0.0870 chunk 244 optimal weight: 0.9980 chunk 436 optimal weight: 0.8980 chunk 273 optimal weight: 6.9990 chunk 266 optimal weight: 10.0000 chunk 201 optimal weight: 1.9990 overall best weight: 0.7958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 31 ASN V 129 GLN X 101 ASN c 127 ASN e 65 ASN f 61 GLN i 150 ASN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 322 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN p 141 GLN s 157 ASN s 230 ASN s 287 HIS u 77 HIS v 76 ASN ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN ** w 219 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 299 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8475 moved from start: 0.1564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 39704 Z= 0.156 Angle : 0.532 11.201 53658 Z= 0.267 Chirality : 0.039 0.214 5835 Planarity : 0.004 0.049 6566 Dihedral : 12.955 135.167 6090 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 7.24 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.95 % Favored : 96.03 % Rotamer: Outliers : 2.51 % Allowed : 13.66 % Favored : 83.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.74 (0.13), residues: 4586 helix: 1.99 (0.10), residues: 2942 sheet: -0.62 (0.96), residues: 25 loop : -0.35 (0.16), residues: 1619 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP l 144 HIS 0.005 0.001 HIS p 26 PHE 0.030 0.001 PHE i 292 TYR 0.023 0.001 TYR l 422 ARG 0.010 0.000 ARG n 30 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 794 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 692 time to evaluate : 4.674 Fit side-chains revert: symmetry clash REVERT: Q 52 MET cc_start: 0.7878 (mmt) cc_final: 0.7537 (mmt) REVERT: W 131 GLU cc_start: 0.6888 (OUTLIER) cc_final: 0.6404 (pm20) REVERT: Y 78 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.6854 (m-30) REVERT: a 69 LYS cc_start: 0.8568 (mttp) cc_final: 0.8365 (mttt) REVERT: a 148 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7146 (mp0) REVERT: a 163 ARG cc_start: 0.8736 (OUTLIER) cc_final: 0.7868 (mtp180) REVERT: b 115 GLU cc_start: 0.7546 (OUTLIER) cc_final: 0.7225 (pm20) REVERT: c 185 GLU cc_start: 0.6887 (OUTLIER) cc_final: 0.6211 (tm-30) REVERT: h 39 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.8050 (mp0) REVERT: i 100 MET cc_start: 0.7971 (OUTLIER) cc_final: 0.7755 (mtm) REVERT: i 104 MET cc_start: 0.8462 (OUTLIER) cc_final: 0.8257 (ttm) REVERT: j 66 ASP cc_start: 0.8345 (OUTLIER) cc_final: 0.7819 (m-30) REVERT: l 45 THR cc_start: 0.8716 (t) cc_final: 0.8504 (m) REVERT: l 59 GLN cc_start: 0.8009 (tt0) cc_final: 0.7707 (tp40) REVERT: l 60 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.6801 (mp0) REVERT: l 331 MET cc_start: 0.8704 (OUTLIER) cc_final: 0.7676 (mmp) REVERT: l 571 MET cc_start: 0.8305 (OUTLIER) cc_final: 0.7962 (ttm) REVERT: l 580 GLN cc_start: 0.7940 (OUTLIER) cc_final: 0.7309 (mp-120) REVERT: m 3 MET cc_start: 0.2509 (mmm) cc_final: 0.2068 (mtp) REVERT: m 31 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8179 (mt) REVERT: m 57 PHE cc_start: 0.7704 (t80) cc_final: 0.6958 (t80) REVERT: s 1 MET cc_start: 0.6873 (OUTLIER) cc_final: 0.6542 (mmm) REVERT: s 51 ASP cc_start: 0.7998 (m-30) cc_final: 0.7706 (m-30) REVERT: s 134 ARG cc_start: 0.7755 (OUTLIER) cc_final: 0.7085 (mpt-90) REVERT: v 52 MET cc_start: 0.6729 (mtp) cc_final: 0.6293 (mmt) REVERT: v 54 GLN cc_start: 0.8229 (OUTLIER) cc_final: 0.7854 (pp30) REVERT: v 70 LYS cc_start: 0.8734 (mtpp) cc_final: 0.8533 (mtpp) REVERT: v 83 GLU cc_start: 0.8218 (mp0) cc_final: 0.8013 (mp0) REVERT: v 105 GLU cc_start: 0.8137 (tp30) cc_final: 0.7833 (tm-30) REVERT: v 107 ARG cc_start: 0.8162 (OUTLIER) cc_final: 0.7547 (mtt-85) REVERT: w 120 ASP cc_start: 0.7249 (t70) cc_final: 0.6844 (t70) outliers start: 102 outliers final: 46 residues processed: 735 average time/residue: 1.7115 time to fit residues: 1523.6149 Evaluate side-chains 737 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 672 time to evaluate : 3.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 107 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 131 GLU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 49 GLU Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 19 GLU Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain h residue 39 GLU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 104 MET Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain l residue 21 MET Chi-restraints excluded: chain l residue 60 GLU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 366 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 571 MET Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain o residue 50 GLN Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain p residue 57 MET Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain s residue 1 MET Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 214 ILE Chi-restraints excluded: chain w residue 288 ASP Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 270 optimal weight: 0.7980 chunk 174 optimal weight: 0.9990 chunk 260 optimal weight: 6.9990 chunk 131 optimal weight: 0.9990 chunk 85 optimal weight: 0.7980 chunk 84 optimal weight: 0.9990 chunk 277 optimal weight: 7.9990 chunk 297 optimal weight: 1.9990 chunk 215 optimal weight: 5.9990 chunk 40 optimal weight: 8.9990 chunk 343 optimal weight: 0.8980 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN c 127 ASN e 65 ASN f 61 GLN i 150 ASN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 322 GLN l 2 ASN l 59 GLN ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN p 141 GLN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.1653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 39704 Z= 0.156 Angle : 0.532 13.046 53658 Z= 0.265 Chirality : 0.039 0.227 5835 Planarity : 0.004 0.044 6566 Dihedral : 12.517 133.855 6090 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 7.37 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.84 % Favored : 96.14 % Rotamer: Outliers : 2.34 % Allowed : 14.23 % Favored : 83.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.84 (0.13), residues: 4586 helix: 2.05 (0.10), residues: 2947 sheet: -0.92 (0.95), residues: 26 loop : -0.28 (0.16), residues: 1613 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP w 353 HIS 0.005 0.001 HIS p 26 PHE 0.030 0.001 PHE i 292 TYR 0.022 0.001 TYR l 422 ARG 0.005 0.000 ARG n 30 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 790 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 695 time to evaluate : 4.308 Fit side-chains revert: symmetry clash REVERT: Q 46 GLN cc_start: 0.8315 (mt0) cc_final: 0.8072 (pt0) REVERT: Y 78 ASP cc_start: 0.7224 (OUTLIER) cc_final: 0.6813 (m-30) REVERT: a 69 LYS cc_start: 0.8571 (mttp) cc_final: 0.8364 (mttt) REVERT: a 148 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.7111 (mp0) REVERT: a 163 ARG cc_start: 0.8710 (OUTLIER) cc_final: 0.7867 (mtp180) REVERT: b 115 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.7260 (pm20) REVERT: c 185 GLU cc_start: 0.6860 (OUTLIER) cc_final: 0.6186 (tm-30) REVERT: h 39 GLU cc_start: 0.8593 (OUTLIER) cc_final: 0.7982 (mp0) REVERT: i 100 MET cc_start: 0.7987 (OUTLIER) cc_final: 0.7763 (mtm) REVERT: i 104 MET cc_start: 0.8463 (OUTLIER) cc_final: 0.8256 (ttm) REVERT: i 284 MET cc_start: 0.6930 (mmt) cc_final: 0.6711 (mmt) REVERT: j 66 ASP cc_start: 0.8317 (OUTLIER) cc_final: 0.7799 (m-30) REVERT: l 45 THR cc_start: 0.8725 (t) cc_final: 0.8522 (m) REVERT: l 59 GLN cc_start: 0.7982 (OUTLIER) cc_final: 0.7684 (tp40) REVERT: l 60 GLU cc_start: 0.8048 (OUTLIER) cc_final: 0.6836 (mp0) REVERT: l 331 MET cc_start: 0.8685 (OUTLIER) cc_final: 0.7677 (mmp) REVERT: l 571 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.7961 (ttm) REVERT: l 580 GLN cc_start: 0.7905 (OUTLIER) cc_final: 0.7319 (mp-120) REVERT: m 3 MET cc_start: 0.2292 (mmm) cc_final: 0.1960 (mtp) REVERT: m 31 LEU cc_start: 0.8463 (OUTLIER) cc_final: 0.8186 (mt) REVERT: m 57 PHE cc_start: 0.7684 (t80) cc_final: 0.6923 (t80) REVERT: s 51 ASP cc_start: 0.8005 (m-30) cc_final: 0.7708 (m-30) REVERT: s 134 ARG cc_start: 0.7748 (OUTLIER) cc_final: 0.7091 (mpt-90) REVERT: v 52 MET cc_start: 0.6702 (mtp) cc_final: 0.6330 (mmt) REVERT: v 54 GLN cc_start: 0.8204 (OUTLIER) cc_final: 0.7842 (pp30) REVERT: v 83 GLU cc_start: 0.8211 (mp0) cc_final: 0.8008 (mp0) REVERT: v 107 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7502 (mtt-85) REVERT: v 116 GLU cc_start: 0.7401 (mt-10) cc_final: 0.6592 (pt0) REVERT: w 120 ASP cc_start: 0.7235 (t70) cc_final: 0.6840 (t70) outliers start: 95 outliers final: 46 residues processed: 737 average time/residue: 1.6623 time to fit residues: 1464.5869 Evaluate side-chains 738 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 674 time to evaluate : 4.392 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain V residue 107 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 141 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 24 THR Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain e residue 125 LEU Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain h residue 39 GLU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 104 MET Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain l residue 21 MET Chi-restraints excluded: chain l residue 59 GLN Chi-restraints excluded: chain l residue 60 GLU Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 571 MET Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain o residue 50 GLN Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain r residue 111 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 6 GLU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 257 GLN Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 397 optimal weight: 10.0000 chunk 418 optimal weight: 0.8980 chunk 381 optimal weight: 5.9990 chunk 406 optimal weight: 6.9990 chunk 244 optimal weight: 8.9990 chunk 177 optimal weight: 10.0000 chunk 319 optimal weight: 4.9990 chunk 124 optimal weight: 0.0020 chunk 367 optimal weight: 1.9990 chunk 384 optimal weight: 6.9990 chunk 405 optimal weight: 0.8980 overall best weight: 1.7592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN W 76 GLN c 127 ASN e 65 ASN f 61 GLN i 150 ASN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 2 ASN l 59 GLN ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 405 ASN o 126 ASN p 141 GLN s 157 ASN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 219 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8500 moved from start: 0.1634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 39704 Z= 0.205 Angle : 0.571 12.245 53658 Z= 0.285 Chirality : 0.041 0.255 5835 Planarity : 0.005 0.045 6566 Dihedral : 12.448 133.908 6090 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.97 % Favored : 95.99 % Rotamer: Outliers : 2.12 % Allowed : 14.99 % Favored : 82.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.77 (0.13), residues: 4586 helix: 1.99 (0.10), residues: 2946 sheet: -0.97 (0.97), residues: 26 loop : -0.29 (0.16), residues: 1614 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP w 353 HIS 0.004 0.001 HIS u 77 PHE 0.030 0.002 PHE i 292 TYR 0.020 0.001 TYR r 406 ARG 0.006 0.000 ARG o 10 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 756 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 670 time to evaluate : 5.210 Fit side-chains revert: symmetry clash REVERT: Y 78 ASP cc_start: 0.7265 (OUTLIER) cc_final: 0.6852 (m-30) REVERT: a 148 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.7138 (mp0) REVERT: a 163 ARG cc_start: 0.8759 (OUTLIER) cc_final: 0.7560 (mtp180) REVERT: b 115 GLU cc_start: 0.7588 (OUTLIER) cc_final: 0.7261 (pm20) REVERT: c 185 GLU cc_start: 0.6944 (OUTLIER) cc_final: 0.6269 (tm-30) REVERT: d 38 ASP cc_start: 0.7034 (OUTLIER) cc_final: 0.6690 (t0) REVERT: e 116 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7580 (mt-10) REVERT: h 39 GLU cc_start: 0.8614 (OUTLIER) cc_final: 0.8071 (mp0) REVERT: i 100 MET cc_start: 0.8015 (OUTLIER) cc_final: 0.7766 (mtm) REVERT: i 104 MET cc_start: 0.8470 (OUTLIER) cc_final: 0.8251 (ttm) REVERT: i 284 MET cc_start: 0.7017 (mmt) cc_final: 0.6785 (mmt) REVERT: l 45 THR cc_start: 0.8742 (t) cc_final: 0.8540 (m) REVERT: l 331 MET cc_start: 0.8727 (OUTLIER) cc_final: 0.7685 (mmp) REVERT: l 571 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.7974 (ttm) REVERT: l 580 GLN cc_start: 0.7914 (OUTLIER) cc_final: 0.7326 (mp-120) REVERT: m 3 MET cc_start: 0.2431 (mmm) cc_final: 0.2069 (mtp) REVERT: m 31 LEU cc_start: 0.8508 (OUTLIER) cc_final: 0.8219 (mt) REVERT: m 57 PHE cc_start: 0.7714 (t80) cc_final: 0.6952 (t80) REVERT: o 120 LYS cc_start: 0.7604 (OUTLIER) cc_final: 0.7128 (ptpt) REVERT: s 51 ASP cc_start: 0.8003 (m-30) cc_final: 0.7720 (m-30) REVERT: s 72 ILE cc_start: 0.8115 (mm) cc_final: 0.7776 (mp) REVERT: s 134 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7128 (mpt-90) REVERT: v 54 GLN cc_start: 0.8295 (OUTLIER) cc_final: 0.7937 (pp30) REVERT: v 83 GLU cc_start: 0.8217 (mp0) cc_final: 0.8009 (mp0) REVERT: v 107 ARG cc_start: 0.8167 (OUTLIER) cc_final: 0.7568 (mtt-85) REVERT: v 116 GLU cc_start: 0.7427 (mt-10) cc_final: 0.6612 (pt0) REVERT: w 120 ASP cc_start: 0.7264 (t70) cc_final: 0.6862 (t70) outliers start: 86 outliers final: 48 residues processed: 708 average time/residue: 1.7525 time to fit residues: 1487.0040 Evaluate side-chains 729 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 663 time to evaluate : 4.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain S residue 69 ILE Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 10 SER Chi-restraints excluded: chain V residue 107 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain W residue 134 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 78 ASP Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain Z residue 24 ILE Chi-restraints excluded: chain Z residue 39 ARG Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 141 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 38 ASP Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain e residue 116 GLU Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain g residue 28 LEU Chi-restraints excluded: chain h residue 39 GLU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 104 MET Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain i residue 323 MET Chi-restraints excluded: chain j residue 18 VAL Chi-restraints excluded: chain j residue 66 ASP Chi-restraints excluded: chain j residue 105 GLU Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain l residue 21 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 571 MET Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain o residue 50 GLN Chi-restraints excluded: chain o residue 88 LEU Chi-restraints excluded: chain o residue 120 LYS Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain r residue 111 THR Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain s residue 151 LEU Chi-restraints excluded: chain u residue 6 GLU Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 288 ASP Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 267 optimal weight: 0.9980 chunk 430 optimal weight: 6.9990 chunk 262 optimal weight: 2.9990 chunk 204 optimal weight: 5.9990 chunk 299 optimal weight: 2.9990 chunk 451 optimal weight: 0.0470 chunk 415 optimal weight: 0.7980 chunk 359 optimal weight: 7.9990 chunk 37 optimal weight: 0.5980 chunk 277 optimal weight: 0.7980 chunk 220 optimal weight: 6.9990 overall best weight: 0.6478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 129 GLN b 83 HIS c 127 ASN e 65 ASN e 145 ASN f 61 GLN i 150 ASN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 132 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8442 moved from start: 0.1779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 39704 Z= 0.149 Angle : 0.530 13.922 53658 Z= 0.263 Chirality : 0.039 0.262 5835 Planarity : 0.004 0.044 6566 Dihedral : 11.961 132.878 6090 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 7.49 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.77 % Favored : 96.21 % Rotamer: Outliers : 1.60 % Allowed : 15.56 % Favored : 82.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.91 (0.13), residues: 4586 helix: 2.12 (0.10), residues: 2935 sheet: -0.90 (0.98), residues: 26 loop : -0.25 (0.16), residues: 1625 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP w 353 HIS 0.004 0.001 HIS u 77 PHE 0.031 0.001 PHE i 292 TYR 0.024 0.001 TYR l 422 ARG 0.007 0.000 ARG o 10 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9172 Ramachandran restraints generated. 4586 Oldfield, 0 Emsley, 4586 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 751 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 686 time to evaluate : 4.745 Fit side-chains REVERT: S 52 ARG cc_start: 0.8699 (OUTLIER) cc_final: 0.7650 (tmm-80) REVERT: a 148 GLU cc_start: 0.7561 (OUTLIER) cc_final: 0.7121 (mp0) REVERT: a 163 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.7815 (mtp180) REVERT: b 115 GLU cc_start: 0.7561 (OUTLIER) cc_final: 0.7271 (pm20) REVERT: c 185 GLU cc_start: 0.6801 (OUTLIER) cc_final: 0.6130 (tm-30) REVERT: h 39 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8006 (mp0) REVERT: i 100 MET cc_start: 0.7954 (OUTLIER) cc_final: 0.7728 (mtm) REVERT: i 104 MET cc_start: 0.8414 (OUTLIER) cc_final: 0.8202 (ttm) REVERT: i 284 MET cc_start: 0.6807 (mmt) cc_final: 0.6584 (mmt) REVERT: l 45 THR cc_start: 0.8692 (t) cc_final: 0.8488 (m) REVERT: l 331 MET cc_start: 0.8659 (OUTLIER) cc_final: 0.7706 (mmp) REVERT: l 571 MET cc_start: 0.8307 (ttp) cc_final: 0.7962 (ttm) REVERT: l 580 GLN cc_start: 0.7851 (OUTLIER) cc_final: 0.7337 (mp-120) REVERT: m 3 MET cc_start: 0.2103 (mmm) cc_final: 0.1830 (mtp) REVERT: m 31 LEU cc_start: 0.8420 (OUTLIER) cc_final: 0.8153 (mt) REVERT: m 57 PHE cc_start: 0.7657 (t80) cc_final: 0.6888 (t80) REVERT: o 120 LYS cc_start: 0.7531 (OUTLIER) cc_final: 0.7061 (ptpt) REVERT: s 51 ASP cc_start: 0.7998 (m-30) cc_final: 0.7702 (m-30) REVERT: s 134 ARG cc_start: 0.7717 (OUTLIER) cc_final: 0.7066 (mpt-90) REVERT: u 106 LYS cc_start: 0.8294 (mtpp) cc_final: 0.7991 (ttmt) REVERT: v 54 GLN cc_start: 0.8158 (OUTLIER) cc_final: 0.7865 (pp30) REVERT: v 83 GLU cc_start: 0.8158 (mp0) cc_final: 0.7954 (mp0) REVERT: v 107 ARG cc_start: 0.8097 (OUTLIER) cc_final: 0.7462 (mtt-85) REVERT: v 116 GLU cc_start: 0.7404 (mt-10) cc_final: 0.6531 (pt0) REVERT: w 120 ASP cc_start: 0.7219 (t70) cc_final: 0.6886 (t70) REVERT: w 227 MET cc_start: 0.6898 (OUTLIER) cc_final: 0.5880 (mtt) outliers start: 65 outliers final: 34 residues processed: 713 average time/residue: 1.6662 time to fit residues: 1425.7941 Evaluate side-chains 720 residues out of total 4090 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 670 time to evaluate : 4.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 52 ARG Chi-restraints excluded: chain U residue 68 SER Chi-restraints excluded: chain U residue 77 SER Chi-restraints excluded: chain V residue 115 CYS Chi-restraints excluded: chain V residue 120 LEU Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Z residue 21 GLN Chi-restraints excluded: chain a residue 148 GLU Chi-restraints excluded: chain a residue 163 ARG Chi-restraints excluded: chain b residue 115 GLU Chi-restraints excluded: chain c residue 117 VAL Chi-restraints excluded: chain c residue 141 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 185 GLU Chi-restraints excluded: chain d residue 17 THR Chi-restraints excluded: chain d residue 52 ILE Chi-restraints excluded: chain d residue 55 GLN Chi-restraints excluded: chain f residue 48 LEU Chi-restraints excluded: chain h residue 39 GLU Chi-restraints excluded: chain i residue 100 MET Chi-restraints excluded: chain i residue 104 MET Chi-restraints excluded: chain i residue 299 SER Chi-restraints excluded: chain k residue 1 MET Chi-restraints excluded: chain l residue 21 MET Chi-restraints excluded: chain l residue 70 THR Chi-restraints excluded: chain l residue 308 SER Chi-restraints excluded: chain l residue 324 LEU Chi-restraints excluded: chain l residue 331 MET Chi-restraints excluded: chain l residue 554 ASP Chi-restraints excluded: chain l residue 580 GLN Chi-restraints excluded: chain m residue 31 LEU Chi-restraints excluded: chain n residue 15 ILE Chi-restraints excluded: chain o residue 50 GLN Chi-restraints excluded: chain o residue 120 LYS Chi-restraints excluded: chain p residue 21 LYS Chi-restraints excluded: chain r residue 111 THR Chi-restraints excluded: chain r residue 122 PHE Chi-restraints excluded: chain r residue 140 THR Chi-restraints excluded: chain r residue 337 VAL Chi-restraints excluded: chain r residue 401 MET Chi-restraints excluded: chain s residue 10 ILE Chi-restraints excluded: chain s residue 91 MET Chi-restraints excluded: chain s residue 134 ARG Chi-restraints excluded: chain s residue 144 VAL Chi-restraints excluded: chain u residue 23 SER Chi-restraints excluded: chain v residue 53 LEU Chi-restraints excluded: chain v residue 54 GLN Chi-restraints excluded: chain v residue 107 ARG Chi-restraints excluded: chain w residue 227 MET Chi-restraints excluded: chain w residue 347 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 453 random chunks: chunk 285 optimal weight: 4.9990 chunk 382 optimal weight: 5.9990 chunk 110 optimal weight: 0.8980 chunk 331 optimal weight: 0.9980 chunk 53 optimal weight: 0.0270 chunk 99 optimal weight: 1.9990 chunk 359 optimal weight: 0.6980 chunk 150 optimal weight: 3.9990 chunk 369 optimal weight: 0.9990 chunk 45 optimal weight: 1.9990 chunk 66 optimal weight: 1.9990 overall best weight: 0.7240 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q 46 GLN V 129 GLN c 127 ASN e 65 ASN e 145 ASN f 61 GLN ** i 204 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 400 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 141 GLN s 157 ASN s 287 HIS u 77 HIS ** v 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 110 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 107 GLN w 219 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3603 r_free = 0.3603 target = 0.142304 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3317 r_free = 0.3317 target = 0.119417 restraints weight = 47497.429| |-----------------------------------------------------------------------------| r_work (start): 0.3277 rms_B_bonded: 1.25 r_work: 0.3182 rms_B_bonded: 1.83 restraints_weight: 0.5000 r_work: 0.3079 rms_B_bonded: 3.08 restraints_weight: 0.2500 r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3069 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3069 r_free = 0.3069 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3069 r_free = 0.3069 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.70 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3069 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8636 moved from start: 0.1822 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 39704 Z= 0.149 Angle : 0.533 14.529 53658 Z= 0.264 Chirality : 0.039 0.282 5835 Planarity : 0.004 0.043 6566 Dihedral : 11.748 132.630 6090 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 7.56 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.82 % Favored : 96.16 % Rotamer: Outliers : 1.43 % Allowed : 15.87 % Favored : 82.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.83 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.96 (0.13), residues: 4586 helix: 2.15 (0.10), residues: 2939 sheet: -0.97 (0.97), residues: 26 loop : -0.22 (0.16), residues: 1621 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP w 353 HIS 0.005 0.001 HIS p 26 PHE 0.031 0.001 PHE i 292 TYR 0.024 0.001 TYR m 70 ARG 0.006 0.000 ARG o 10 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 20261.20 seconds wall clock time: 360 minutes 51.43 seconds (21651.43 seconds total)