Starting phenix.real_space_refine on Fri Mar 22 11:08:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ucb_20727/03_2024/6ucb_20727_trim_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ucb_20727/03_2024/6ucb_20727.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.28 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ucb_20727/03_2024/6ucb_20727.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ucb_20727/03_2024/6ucb_20727.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ucb_20727/03_2024/6ucb_20727_trim_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6ucb_20727/03_2024/6ucb_20727_trim_updated.pdb" } resolution = 3.28 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians P 4 5.49 5 S 120 5.16 5 C 11048 2.51 5 N 2552 2.21 5 O 2894 1.98 5 F 12 1.80 5 H 15694 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 438": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 456": "OD1" <-> "OD2" Residue "A PHE 495": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 517": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 533": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A TYR 647": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 667": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 668": "OD1" <-> "OD2" Residue "A TYR 673": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 682": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 760": "OD1" <-> "OD2" Residue "A GLU 813": "OE1" <-> "OE2" Residue "A ARG 819": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B ASP 456": "OD1" <-> "OD2" Residue "B PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 517": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ARG 545": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "B TYR 647": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 673": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 682": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 769": "OD1" <-> "OD2" Residue "C TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 438": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 456": "OD1" <-> "OD2" Residue "C PHE 495": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 517": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 533": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 546": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C TYR 647": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 667": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 668": "OD1" <-> "OD2" Residue "C TYR 673": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 682": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 760": "OD1" <-> "OD2" Residue "C GLU 813": "OE1" <-> "OE2" Residue "C ARG 819": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "E TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 32": "OD1" <-> "OD2" Residue "F GLU 87": "OE1" <-> "OE2" Residue "F ARG 104": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "F PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G TYR 151": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H ASP 32": "OD1" <-> "OD2" Residue "H GLU 87": "OE1" <-> "OE2" Residue "H ARG 104": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "H PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H PHE 146": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H TYR 155": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 456": "OD1" <-> "OD2" Residue "D PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D PHE 517": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ARG 545": "NH1" <-> "NH2" "HH11" <-> "HH21" "HH12" <-> "HH22" Residue "D TYR 647": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D TYR 673": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D PHE 682": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 769": "OD1" <-> "OD2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 32324 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 5781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 5781 Classifications: {'peptide': 378} Link IDs: {'PCIS': 3, 'PTRANS': 8, 'TRANS': 366} Chain breaks: 2 Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "B" Number of atoms: 5778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 5778 Classifications: {'peptide': 378} Link IDs: {'PCIS': 3, 'PTRANS': 8, 'TRANS': 366} Chain breaks: 2 Unresolved non-hydrogen bonds: 51 Unresolved non-hydrogen angles: 58 Unresolved non-hydrogen dihedrals: 44 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 24 Chain: "C" Number of atoms: 5781 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 5781 Classifications: {'peptide': 378} Link IDs: {'PCIS': 3, 'PTRANS': 8, 'TRANS': 366} Chain breaks: 2 Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 50 Unresolved non-hydrogen angles: 56 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 3, 'ASN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 18 Chain: "E" Number of atoms: 2121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 2121 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 3, 'TRANS': 128} Chain breaks: 2 Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 26 Chain: "F" Number of atoms: 2145 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 2145 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 2 Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 41 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 3, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "G" Number of atoms: 2121 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 2121 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 3, 'TRANS': 128} Chain breaks: 2 Unresolved non-hydrogen bonds: 35 Unresolved non-hydrogen angles: 43 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 2, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 26 Chain: "H" Number of atoms: 2147 Number of conformers: 1 Conformer: "" Number of residues, atoms: 134, 2147 Classifications: {'peptide': 134} Link IDs: {'PTRANS': 2, 'TRANS': 131} Chain breaks: 2 Unresolved non-hydrogen bonds: 33 Unresolved non-hydrogen angles: 41 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 3, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 24 Chain: "D" Number of atoms: 5778 Number of conformers: 1 Conformer: "" Number of residues, atoms: 378, 5778 Classifications: {'peptide': 378} Link IDs: {'PCIS': 3, 'PTRANS': 8, 'TRANS': 366} Chain breaks: 2 Unresolved non-hydrogen bonds: 51 Unresolved non-hydrogen angles: 58 Unresolved non-hydrogen dihedrals: 44 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 4, 'ARG:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 24 Chain: "A" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 88 Unusual residues: {'OLC': 1, 'PAM': 2, 'ZK1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "B" Number of atoms: 166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 166 Unusual residues: {'CLR': 1, 'OLC': 3, 'PAM': 2, 'ZK1': 1} Classifications: {'undetermined': 7} Link IDs: {None: 6} Chain: "C" Number of atoms: 88 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 88 Unusual residues: {'OLC': 1, 'PAM': 2, 'ZK1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "E" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 46 Unusual residues: {'CLR': 1, 'PAM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 36 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 36 Unusual residues: {'PAM': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 46 Unusual residues: {'CLR': 1, 'PAM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 64 Unusual residues: {'CLR': 1, 'PAM': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Chain: "D" Number of atoms: 138 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 138 Unusual residues: {'OLC': 3, 'PAM': 2, 'ZK1': 1} Classifications: {'undetermined': 6} Link IDs: {None: 5} Time building chain proxies: 14.73, per 1000 atoms: 0.46 Number of scatterers: 32324 At special positions: 0 Unit cell: (122.59, 101.27, 147.108, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) S 120 16.00 P 4 15.00 F 12 9.00 O 2894 8.00 N 2552 7.00 C 11048 6.00 H 15694 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=4, symmetry=0 Simple disulfide: pdb=" SG CYS A 718 " - pdb=" SG CYS A 773 " distance=2.03 Simple disulfide: pdb=" SG CYS B 718 " - pdb=" SG CYS B 773 " distance=2.03 Simple disulfide: pdb=" SG CYS C 718 " - pdb=" SG CYS C 773 " distance=2.03 Simple disulfide: pdb=" SG CYS D 718 " - pdb=" SG CYS D 773 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 24.20 Conformation dependent library (CDL) restraints added in 3.1 seconds 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3812 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 84 helices and 12 sheets defined 57.1% alpha, 3.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.94 Creating SS restraints... Processing helix chain 'A' and resid 418 through 420 No H-bonds generated for 'chain 'A' and resid 418 through 420' Processing helix chain 'A' and resid 424 through 436 Processing helix chain 'A' and resid 462 through 468 Processing helix chain 'A' and resid 483 through 486 No H-bonds generated for 'chain 'A' and resid 483 through 486' Processing helix chain 'A' and resid 516 through 518 No H-bonds generated for 'chain 'A' and resid 516 through 518' Processing helix chain 'A' and resid 523 through 546 Processing helix chain 'A' and resid 596 through 628 removed outlier: 3.787A pdb=" N ILE A 600 " --> pdb=" O LEU A 596 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER A 614 " --> pdb=" O LEU A 610 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN A 619 " --> pdb=" O SER A 615 " (cutoff:3.500A) Processing helix chain 'A' and resid 637 through 640 No H-bonds generated for 'chain 'A' and resid 637 through 640' Processing helix chain 'A' and resid 654 through 659 Processing helix chain 'A' and resid 665 through 675 Processing helix chain 'A' and resid 686 through 695 removed outlier: 3.711A pdb=" N VAL A 693 " --> pdb=" O GLY A 689 " (cutoff:3.500A) Processing helix chain 'A' and resid 706 through 714 Processing helix chain 'A' and resid 743 through 756 removed outlier: 4.251A pdb=" N LEU A 748 " --> pdb=" O ASN A 744 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ALA A 749 " --> pdb=" O ALA A 745 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 767 Processing helix chain 'A' and resid 789 through 791 No H-bonds generated for 'chain 'A' and resid 789 through 791' Processing helix chain 'A' and resid 793 through 822 removed outlier: 3.864A pdb=" N ALA A 820 " --> pdb=" O TYR A 816 " (cutoff:3.500A) Processing helix chain 'B' and resid 424 through 436 Processing helix chain 'B' and resid 463 through 468 Processing helix chain 'B' and resid 483 through 486 No H-bonds generated for 'chain 'B' and resid 483 through 486' Processing helix chain 'B' and resid 516 through 518 No H-bonds generated for 'chain 'B' and resid 516 through 518' Processing helix chain 'B' and resid 523 through 543 Processing helix chain 'B' and resid 600 through 626 removed outlier: 3.637A pdb=" N VAL B 626 " --> pdb=" O ALA B 622 " (cutoff:3.500A) Processing helix chain 'B' and resid 636 through 641 Processing helix chain 'B' and resid 654 through 660 Processing helix chain 'B' and resid 667 through 675 Processing helix chain 'B' and resid 686 through 695 Processing helix chain 'B' and resid 706 through 714 Processing helix chain 'B' and resid 743 through 756 removed outlier: 3.595A pdb=" N LEU B 751 " --> pdb=" O ASN B 747 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 767 Processing helix chain 'B' and resid 789 through 791 No H-bonds generated for 'chain 'B' and resid 789 through 791' Processing helix chain 'B' and resid 793 through 823 removed outlier: 3.520A pdb=" N TYR B 816 " --> pdb=" O ILE B 812 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ARG B 819 " --> pdb=" O CYS B 815 " (cutoff:3.500A) Processing helix chain 'C' and resid 418 through 420 No H-bonds generated for 'chain 'C' and resid 418 through 420' Processing helix chain 'C' and resid 424 through 436 Processing helix chain 'C' and resid 462 through 468 Processing helix chain 'C' and resid 483 through 486 No H-bonds generated for 'chain 'C' and resid 483 through 486' Processing helix chain 'C' and resid 516 through 518 No H-bonds generated for 'chain 'C' and resid 516 through 518' Processing helix chain 'C' and resid 523 through 546 Processing helix chain 'C' and resid 596 through 628 removed outlier: 3.786A pdb=" N ILE C 600 " --> pdb=" O LEU C 596 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N SER C 614 " --> pdb=" O LEU C 610 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ASN C 619 " --> pdb=" O SER C 615 " (cutoff:3.500A) Processing helix chain 'C' and resid 637 through 640 No H-bonds generated for 'chain 'C' and resid 637 through 640' Processing helix chain 'C' and resid 654 through 659 Processing helix chain 'C' and resid 665 through 675 Processing helix chain 'C' and resid 686 through 695 removed outlier: 3.711A pdb=" N VAL C 693 " --> pdb=" O GLY C 689 " (cutoff:3.500A) Processing helix chain 'C' and resid 706 through 714 Processing helix chain 'C' and resid 743 through 756 removed outlier: 4.251A pdb=" N LEU C 748 " --> pdb=" O ASN C 744 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ALA C 749 " --> pdb=" O ALA C 745 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 767 Processing helix chain 'C' and resid 789 through 791 No H-bonds generated for 'chain 'C' and resid 789 through 791' Processing helix chain 'C' and resid 793 through 822 removed outlier: 3.863A pdb=" N ALA C 820 " --> pdb=" O TYR C 816 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 17 Processing helix chain 'E' and resid 20 through 36 removed outlier: 4.516A pdb=" N THR E 36 " --> pdb=" O ASP E 32 " (cutoff:3.500A) Processing helix chain 'E' and resid 51 through 66 removed outlier: 4.112A pdb=" N ILE E 60 " --> pdb=" O ASN E 56 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N LEU E 63 " --> pdb=" O ARG E 59 " (cutoff:3.500A) Processing helix chain 'E' and resid 69 through 84 Processing helix chain 'E' and resid 88 through 106 removed outlier: 3.618A pdb=" N GLY E 92 " --> pdb=" O TRP E 88 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU E 93 " --> pdb=" O LEU E 89 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN E 94 " --> pdb=" O THR E 90 " (cutoff:3.500A) Proline residue: E 96 - end of helix Processing helix chain 'E' and resid 128 through 157 removed outlier: 3.681A pdb=" N PHE E 147 " --> pdb=" O LEU E 143 " (cutoff:3.500A) Processing helix chain 'F' and resid 6 through 37 removed outlier: 3.574A pdb=" N LEU F 16 " --> pdb=" O LEU F 12 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ALA F 19 " --> pdb=" O VAL F 15 " (cutoff:3.500A) Processing helix chain 'F' and resid 49 through 67 Processing helix chain 'F' and resid 69 through 84 Processing helix chain 'F' and resid 90 through 107 Proline residue: F 96 - end of helix removed outlier: 4.157A pdb=" N PHE F 106 " --> pdb=" O PHE F 102 " (cutoff:3.500A) Processing helix chain 'F' and resid 126 through 157 removed outlier: 3.628A pdb=" N TYR F 130 " --> pdb=" O ASP F 126 " (cutoff:3.500A) Processing helix chain 'G' and resid 6 through 17 Processing helix chain 'G' and resid 20 through 36 removed outlier: 4.516A pdb=" N THR G 36 " --> pdb=" O ASP G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 51 through 66 removed outlier: 4.112A pdb=" N ILE G 60 " --> pdb=" O ASN G 56 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N LEU G 63 " --> pdb=" O ARG G 59 " (cutoff:3.500A) Processing helix chain 'G' and resid 69 through 84 Processing helix chain 'G' and resid 88 through 106 removed outlier: 3.618A pdb=" N GLY G 92 " --> pdb=" O TRP G 88 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N LEU G 93 " --> pdb=" O LEU G 89 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN G 94 " --> pdb=" O THR G 90 " (cutoff:3.500A) Proline residue: G 96 - end of helix Processing helix chain 'G' and resid 128 through 157 removed outlier: 3.681A pdb=" N PHE G 147 " --> pdb=" O LEU G 143 " (cutoff:3.500A) Processing helix chain 'H' and resid 6 through 37 removed outlier: 3.573A pdb=" N LEU H 16 " --> pdb=" O LEU H 12 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ALA H 19 " --> pdb=" O VAL H 15 " (cutoff:3.500A) Processing helix chain 'H' and resid 49 through 67 Processing helix chain 'H' and resid 69 through 84 Processing helix chain 'H' and resid 90 through 107 Proline residue: H 96 - end of helix removed outlier: 4.157A pdb=" N PHE H 106 " --> pdb=" O PHE H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 126 through 157 removed outlier: 3.627A pdb=" N TYR H 130 " --> pdb=" O ASP H 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 424 through 436 Processing helix chain 'D' and resid 463 through 468 Processing helix chain 'D' and resid 483 through 486 No H-bonds generated for 'chain 'D' and resid 483 through 486' Processing helix chain 'D' and resid 516 through 518 No H-bonds generated for 'chain 'D' and resid 516 through 518' Processing helix chain 'D' and resid 523 through 543 Processing helix chain 'D' and resid 600 through 626 removed outlier: 3.636A pdb=" N VAL D 626 " --> pdb=" O ALA D 622 " (cutoff:3.500A) Processing helix chain 'D' and resid 636 through 641 Processing helix chain 'D' and resid 654 through 660 Processing helix chain 'D' and resid 667 through 675 Processing helix chain 'D' and resid 686 through 695 Processing helix chain 'D' and resid 706 through 714 Processing helix chain 'D' and resid 743 through 756 removed outlier: 3.595A pdb=" N LEU D 751 " --> pdb=" O ASN D 747 " (cutoff:3.500A) Processing helix chain 'D' and resid 758 through 767 Processing helix chain 'D' and resid 789 through 791 No H-bonds generated for 'chain 'D' and resid 789 through 791' Processing helix chain 'D' and resid 793 through 823 removed outlier: 3.520A pdb=" N TYR D 816 " --> pdb=" O ILE D 812 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ARG D 819 " --> pdb=" O CYS D 815 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 395 through 399 Processing sheet with id= B, first strand: chain 'A' and resid 496 through 498 removed outlier: 3.640A pdb=" N MET A 496 " --> pdb=" O TYR A 732 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 646 through 648 Processing sheet with id= D, first strand: chain 'B' and resid 451 through 453 Processing sheet with id= E, first strand: chain 'B' and resid 496 through 498 removed outlier: 3.515A pdb=" N MET B 496 " --> pdb=" O TYR B 732 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 721 through 723 removed outlier: 4.014A pdb=" N ILE B 502 " --> pdb=" O VAL B 723 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA B 646 " --> pdb=" O ALA B 701 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N LEU B 703 " --> pdb=" O ALA B 646 " (cutoff:3.500A) removed outlier: 7.086A pdb=" N GLY B 648 " --> pdb=" O LEU B 703 " (cutoff:3.500A) removed outlier: 9.462A pdb=" N GLU B 705 " --> pdb=" O GLY B 648 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'C' and resid 395 through 399 Processing sheet with id= H, first strand: chain 'C' and resid 496 through 498 removed outlier: 3.638A pdb=" N MET C 496 " --> pdb=" O TYR C 732 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'C' and resid 646 through 648 Processing sheet with id= J, first strand: chain 'D' and resid 451 through 453 Processing sheet with id= K, first strand: chain 'D' and resid 496 through 498 removed outlier: 3.515A pdb=" N MET D 496 " --> pdb=" O TYR D 732 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'D' and resid 721 through 723 removed outlier: 4.015A pdb=" N ILE D 502 " --> pdb=" O VAL D 723 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N ALA D 646 " --> pdb=" O ALA D 701 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N LEU D 703 " --> pdb=" O ALA D 646 " (cutoff:3.500A) removed outlier: 7.086A pdb=" N GLY D 648 " --> pdb=" O LEU D 703 " (cutoff:3.500A) removed outlier: 9.463A pdb=" N GLU D 705 " --> pdb=" O GLY D 648 " (cutoff:3.500A) 828 hydrogen bonds defined for protein. 2466 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: 11.69 Time building geometry restraints manager: 25.13 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.04: 15642 1.04 - 1.25: 2190 1.25 - 1.45: 5236 1.45 - 1.65: 9454 1.65 - 1.86: 184 Bond restraints: 32706 Sorted by residual: bond pdb=" CAT ZK1 D 901 " pdb=" OAA ZK1 D 901 " ideal model delta sigma weight residual 1.214 1.397 -0.183 2.00e-02 2.50e+03 8.40e+01 bond pdb=" CAT ZK1 A 901 " pdb=" OAA ZK1 A 901 " ideal model delta sigma weight residual 1.214 1.397 -0.183 2.00e-02 2.50e+03 8.39e+01 bond pdb=" CAT ZK1 C 901 " pdb=" OAA ZK1 C 901 " ideal model delta sigma weight residual 1.214 1.397 -0.183 2.00e-02 2.50e+03 8.37e+01 bond pdb=" CAT ZK1 B 901 " pdb=" OAA ZK1 B 901 " ideal model delta sigma weight residual 1.214 1.397 -0.183 2.00e-02 2.50e+03 8.36e+01 bond pdb=" CAU ZK1 C 901 " pdb=" OAB ZK1 C 901 " ideal model delta sigma weight residual 1.215 1.397 -0.182 2.00e-02 2.50e+03 8.29e+01 ... (remaining 32701 not shown) Histogram of bond angle deviations from ideal: 97.75 - 104.99: 221 104.99 - 112.24: 36443 112.24 - 119.48: 7905 119.48 - 126.72: 13666 126.72 - 133.96: 262 Bond angle restraints: 58497 Sorted by residual: angle pdb=" C2 OLC B 903 " pdb=" C1 OLC B 903 " pdb=" O20 OLC B 903 " ideal model delta sigma weight residual 111.51 122.27 -10.76 3.00e+00 1.11e-01 1.29e+01 angle pdb=" C2 OLC B 902 " pdb=" C1 OLC B 902 " pdb=" O20 OLC B 902 " ideal model delta sigma weight residual 111.51 121.74 -10.23 3.00e+00 1.11e-01 1.16e+01 angle pdb=" C2 OLC C 902 " pdb=" C1 OLC C 902 " pdb=" O20 OLC C 902 " ideal model delta sigma weight residual 111.51 121.58 -10.07 3.00e+00 1.11e-01 1.13e+01 angle pdb=" C2 OLC A 902 " pdb=" C1 OLC A 902 " pdb=" O20 OLC A 902 " ideal model delta sigma weight residual 111.51 121.48 -9.97 3.00e+00 1.11e-01 1.10e+01 angle pdb=" C2 OLC D 902 " pdb=" C1 OLC D 902 " pdb=" O20 OLC D 902 " ideal model delta sigma weight residual 111.51 121.47 -9.96 3.00e+00 1.11e-01 1.10e+01 ... (remaining 58492 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.94: 15270 30.94 - 61.87: 580 61.87 - 92.81: 12 92.81 - 123.75: 9 123.75 - 154.68: 4 Dihedral angle restraints: 15875 sinusoidal: 8497 harmonic: 7378 Sorted by residual: dihedral pdb=" C21 OLC B 903 " pdb=" C1 OLC B 903 " pdb=" O20 OLC B 903 " pdb=" O19 OLC B 903 " ideal model delta sinusoidal sigma weight residual -1.92 152.76 -154.68 1 3.00e+01 1.11e-03 2.03e+01 dihedral pdb=" O20 OLC B 903 " pdb=" C21 OLC B 903 " pdb=" C22 OLC B 903 " pdb=" O23 OLC B 903 " ideal model delta sinusoidal sigma weight residual 302.77 148.88 153.89 1 3.00e+01 1.11e-03 2.02e+01 dihedral pdb=" C24 OLC B 903 " pdb=" C21 OLC B 903 " pdb=" C22 OLC B 903 " pdb=" O20 OLC B 903 " ideal model delta sinusoidal sigma weight residual -177.22 -29.19 -148.03 1 3.00e+01 1.11e-03 1.97e+01 ... (remaining 15872 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.099: 2462 0.099 - 0.198: 76 0.198 - 0.297: 4 0.297 - 0.396: 0 0.396 - 0.495: 8 Chirality restraints: 2550 Sorted by residual: chirality pdb=" C22 OLC D 902 " pdb=" C21 OLC D 902 " pdb=" C24 OLC D 902 " pdb=" O23 OLC D 902 " both_signs ideal model delta sigma weight residual False -2.31 -2.81 0.49 2.00e-01 2.50e+01 6.12e+00 chirality pdb=" C22 OLC D 903 " pdb=" C21 OLC D 903 " pdb=" C24 OLC D 903 " pdb=" O23 OLC D 903 " both_signs ideal model delta sigma weight residual False -2.31 -2.79 0.48 2.00e-01 2.50e+01 5.85e+00 chirality pdb=" C22 OLC B 903 " pdb=" C21 OLC B 903 " pdb=" C24 OLC B 903 " pdb=" O23 OLC B 903 " both_signs ideal model delta sigma weight residual False -2.31 -2.79 0.48 2.00e-01 2.50e+01 5.84e+00 ... (remaining 2547 not shown) Planarity restraints: 4701 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 PAM D 905 " -0.265 2.00e-02 2.50e+03 2.29e-01 5.25e+02 pdb=" C11 PAM D 905 " 0.238 2.00e-02 2.50e+03 pdb=" C8 PAM D 905 " 0.218 2.00e-02 2.50e+03 pdb=" C9 PAM D 905 " -0.190 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 PAM A 903 " -0.223 2.00e-02 2.50e+03 2.18e-01 4.76e+02 pdb=" C11 PAM A 903 " 0.219 2.00e-02 2.50e+03 pdb=" C8 PAM A 903 " 0.217 2.00e-02 2.50e+03 pdb=" C9 PAM A 903 " -0.213 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 PAM C 903 " -0.291 2.00e-02 2.50e+03 2.17e-01 4.69e+02 pdb=" C11 PAM C 903 " 0.100 2.00e-02 2.50e+03 pdb=" C8 PAM C 903 " -0.097 2.00e-02 2.50e+03 pdb=" C9 PAM C 903 " 0.289 2.00e-02 2.50e+03 ... (remaining 4698 not shown) Histogram of nonbonded interaction distances: 1.58 - 2.19: 1438 2.19 - 2.79: 64736 2.79 - 3.39: 86623 3.39 - 4.00: 111342 4.00 - 4.60: 175245 Nonbonded interactions: 439384 Sorted by model distance: nonbonded pdb="HH22 ARG B 545 " pdb=" O LYS G 66 " model vdw 1.584 1.850 nonbonded pdb="HH12 ARG B 485 " pdb=" OAA ZK1 B 901 " model vdw 1.601 1.850 nonbonded pdb=" HE ARG A 545 " pdb=" O LYS F 66 " model vdw 1.601 1.850 nonbonded pdb=" O LYS E 66 " pdb="HH22 ARG D 545 " model vdw 1.608 1.850 nonbonded pdb=" H LEU B 483 " pdb=" OE2 GLU C 755 " model vdw 1.652 1.850 ... (remaining 439379 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 394 through 598 or (resid 599 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name NE or name CZ or name NH \ 1 or name NH2)) or resid 600 through 674 or (resid 675 and (name N or name CA or \ name C or name O or name CB or name H or name HA )) or resid 676 through 704 or \ (resid 705 and (name N or name CA or name C or name O or name CB or name H or n \ ame HA )) or resid 706 through 776 or (resid 784 and (name N or name CA or name \ C or name O or name CB or name HA )) or (resid 785 and (name N or name CA or nam \ e C or name O or name CB or name H or name HA )) or resid 786 through 824 or res \ id 901 through 902)) selection = (chain 'B' and ((resid 394 and (name CA or name C or name O or name CB or name O \ G1 or name CG2 or name HB or name HG1 or name HG21 or name HG22 or name HG23)) o \ r resid 395 through 539 or (resid 540 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name H or name HA )) or resid \ 541 through 637 or (resid 638 and (name N or name CA or name C or name O or name \ CB or name H or name HA )) or resid 639 through 696 or (resid 697 and (name N o \ r name CA or name C or name O or name CB or name H or name HA )) or resid 698 or \ (resid 699 and (name N or name CA or name C or name O or name CB or name H or n \ ame HA )) or resid 700 through 824 or resid 901 through 902)) selection = (chain 'C' and (resid 394 through 598 or (resid 599 and (name N or name CA or na \ me C or name O or name CB or name CG or name CD or name NE or name CZ or name NH \ 1 or name NH2)) or resid 600 through 674 or (resid 675 and (name N or name CA or \ name C or name O or name CB or name H or name HA )) or resid 676 through 704 or \ (resid 705 and (name N or name CA or name C or name O or name CB or name H or n \ ame HA )) or resid 706 through 776 or (resid 784 and (name N or name CA or name \ C or name O or name CB or name HA )) or (resid 785 and (name N or name CA or nam \ e C or name O or name CB or name H or name HA )) or resid 786 through 824 or res \ id 901 through 902)) selection = (chain 'D' and ((resid 394 and (name CA or name C or name O or name CB or name O \ G1 or name CG2 or name HB or name HG1 or name HG21 or name HG22 or name HG23)) o \ r resid 395 through 539 or (resid 540 and (name N or name CA or name C or name O \ or name CB or name CG or name CD1 or name CD2 or name H or name HA )) or resid \ 541 through 637 or (resid 638 and (name N or name CA or name C or name O or name \ CB or name H or name HA )) or resid 639 through 696 or (resid 697 and (name N o \ r name CA or name C or name O or name CB or name H or name HA )) or resid 698 or \ (resid 699 and (name N or name CA or name C or name O or name CB or name H or n \ ame HA )) or resid 700 through 824 or resid 901 through 902)) } ncs_group { reference = (chain 'E' and (resid 2 through 108 or (resid 110 and (name N or name CA or name \ C or name O or name CB )) or (resid 126 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name OD2)) or (resid 127 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2 or name HA )) or \ (resid 128 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or resid 129 through 159 or resid 201)) selection = (chain 'F' and (resid 2 through 37 or (resid 50 and (name N or name CA or name C \ or name O or name CB or name HA or name HB1 or name HB2 or name HB3)) or (resid \ 51 through 58 and (name N or name CA or name C or name O or name CB or name H o \ r name HA )) or resid 59 through 86 or (resid 87 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name OE2 or name H o \ r name HA )) or resid 88 through 108 or resid 125 through 159 or resid 201)) selection = (chain 'G' and (resid 2 through 108 or (resid 110 and (name N or name CA or name \ C or name O or name CB )) or (resid 126 and (name N or name CA or name C or nam \ e O or name CB or name CG or name OD1 or name OD2)) or (resid 127 and (name N or \ name CA or name C or name O or name CB or name OG1 or name CG2 or name HA )) or \ (resid 128 and (name N or name CA or name C or name O or name CB or name CG or \ name CD1 or name CD2)) or resid 129 through 159 or resid 201)) selection = (chain 'H' and (resid 2 through 37 or (resid 50 and (name N or name CA or name C \ or name O or name CB or name HA or name HB1 or name HB2 or name HB3)) or (resid \ 51 through 58 and (name N or name CA or name C or name O or name CB or name H o \ r name HA )) or resid 59 through 86 or (resid 87 and (name N or name CA or name \ C or name O or name CB or name CG or name CD or name OE1 or name OE2 or name H o \ r name HA )) or resid 88 through 108 or resid 125 through 127 or (resid 128 and \ (name N or name CA or name C or name O or name CB or name CG or name CD1 or name \ CD2)) or resid 129 through 159 or resid 202)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.140 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: 0.480 Extract box with map and model: 11.820 Check model and map are aligned: 0.470 Set scattering table: 0.300 Process input model: 98.730 Find NCS groups from input model: 1.740 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.010 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 118.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7409 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.183 17012 Z= 0.588 Angle : 0.755 10.757 22942 Z= 0.328 Chirality : 0.047 0.495 2550 Planarity : 0.014 0.229 2744 Dihedral : 14.691 154.683 6390 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 5.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.06 % Favored : 94.94 % Rotamer: Outliers : 0.00 % Allowed : 2.11 % Favored : 97.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.14 (0.16), residues: 1996 helix: -1.18 (0.12), residues: 1242 sheet: -2.33 (0.50), residues: 104 loop : -3.72 (0.20), residues: 650 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 606 HIS 0.003 0.001 HIS H 75 PHE 0.015 0.001 PHE D 531 TYR 0.013 0.001 TYR E 151 ARG 0.005 0.000 ARG B 545 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 384 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 384 time to evaluate : 2.776 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 450 TYR cc_start: 0.7158 (m-80) cc_final: 0.6732 (m-80) REVERT: E 100 TYR cc_start: 0.7138 (t80) cc_final: 0.6935 (t80) REVERT: E 134 GLU cc_start: 0.6324 (pt0) cc_final: 0.5918 (tt0) REVERT: F 66 LYS cc_start: 0.8057 (mtpt) cc_final: 0.7685 (mtmt) REVERT: F 81 MET cc_start: 0.7199 (ttm) cc_final: 0.6601 (ttp) REVERT: F 138 LYS cc_start: 0.8706 (ttmm) cc_final: 0.8485 (ttmt) REVERT: H 66 LYS cc_start: 0.7461 (mtpt) cc_final: 0.7066 (mtpt) REVERT: H 154 ILE cc_start: 0.7658 (mm) cc_final: 0.7414 (mm) REVERT: D 450 TYR cc_start: 0.7131 (m-80) cc_final: 0.6703 (m-80) outliers start: 0 outliers final: 0 residues processed: 384 average time/residue: 0.7150 time to fit residues: 388.5460 Evaluate side-chains 221 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 221 time to evaluate : 2.350 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 168 optimal weight: 2.9990 chunk 151 optimal weight: 0.2980 chunk 84 optimal weight: 1.9990 chunk 51 optimal weight: 0.5980 chunk 102 optimal weight: 0.9990 chunk 80 optimal weight: 0.0000 chunk 156 optimal weight: 1.9990 chunk 60 optimal weight: 2.9990 chunk 95 optimal weight: 0.6980 chunk 116 optimal weight: 0.9990 chunk 181 optimal weight: 0.9980 overall best weight: 0.5184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 756 GLN A 764 ASN A 791 ASN B 791 ASN C 756 GLN C 764 ASN C 791 ASN F 56 ASN F 94 ASN H 56 ASN H 94 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7481 moved from start: 0.2258 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.045 17012 Z= 0.161 Angle : 0.482 8.311 22942 Z= 0.245 Chirality : 0.036 0.134 2550 Planarity : 0.003 0.031 2744 Dihedral : 12.145 153.857 2912 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 8.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 0.72 % Allowed : 7.72 % Favored : 91.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % 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: -1.44 (0.18), residues: 1996 helix: 0.29 (0.14), residues: 1242 sheet: -2.10 (0.49), residues: 114 loop : -3.26 (0.21), residues: 640 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 606 HIS 0.003 0.001 HIS F 27 PHE 0.020 0.001 PHE F 62 TYR 0.019 0.001 TYR F 155 ARG 0.002 0.000 ARG B 684 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 257 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 245 time to evaluate : 2.801 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 401 LEU cc_start: 0.6410 (mm) cc_final: 0.5919 (mm) REVERT: E 100 TYR cc_start: 0.6834 (t80) cc_final: 0.6558 (t80) REVERT: F 81 MET cc_start: 0.7264 (ttm) cc_final: 0.6641 (ttp) REVERT: F 103 TRP cc_start: 0.6299 (t-100) cc_final: 0.5581 (t60) REVERT: F 138 LYS cc_start: 0.8816 (ttmm) cc_final: 0.8545 (ttmt) REVERT: D 401 LEU cc_start: 0.6492 (mm) cc_final: 0.6028 (mm) outliers start: 12 outliers final: 6 residues processed: 253 average time/residue: 0.5743 time to fit residues: 222.6757 Evaluate side-chains 230 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 224 time to evaluate : 2.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 788 SER Chi-restraints excluded: chain B residue 697 LYS Chi-restraints excluded: chain C residue 788 SER Chi-restraints excluded: chain C residue 789 LEU Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain D residue 697 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 100 optimal weight: 3.9990 chunk 56 optimal weight: 3.9990 chunk 151 optimal weight: 0.9980 chunk 123 optimal weight: 2.9990 chunk 50 optimal weight: 0.9990 chunk 181 optimal weight: 0.9980 chunk 196 optimal weight: 7.9990 chunk 162 optimal weight: 0.9980 chunk 180 optimal weight: 0.9980 chunk 62 optimal weight: 4.9990 chunk 145 optimal weight: 3.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 791 ASN D 791 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7558 moved from start: 0.2921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 17012 Z= 0.199 Angle : 0.459 4.434 22942 Z= 0.245 Chirality : 0.037 0.141 2550 Planarity : 0.003 0.031 2744 Dihedral : 10.498 158.713 2912 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 8.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.06 % Favored : 95.94 % Rotamer: Outliers : 0.72 % Allowed : 9.71 % Favored : 89.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.58 (0.19), residues: 1996 helix: 1.00 (0.15), residues: 1244 sheet: -2.52 (0.40), residues: 164 loop : -2.77 (0.24), residues: 588 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP A 606 HIS 0.004 0.001 HIS F 107 PHE 0.018 0.001 PHE B 531 TYR 0.020 0.001 TYR H 155 ARG 0.002 0.000 ARG B 545 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 242 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 230 time to evaluate : 2.641 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 401 LEU cc_start: 0.6277 (mm) cc_final: 0.5785 (mm) REVERT: C 678 GLU cc_start: 0.6895 (tp30) cc_final: 0.6541 (mm-30) REVERT: E 106 PHE cc_start: 0.2027 (t80) cc_final: 0.1431 (m-80) REVERT: F 81 MET cc_start: 0.7379 (ttm) cc_final: 0.6871 (ttm) REVERT: F 103 TRP cc_start: 0.6593 (t-100) cc_final: 0.5772 (t60) REVERT: F 138 LYS cc_start: 0.8774 (ttmm) cc_final: 0.8504 (tttt) REVERT: H 3 PHE cc_start: 0.6813 (OUTLIER) cc_final: 0.6576 (m-80) REVERT: D 401 LEU cc_start: 0.6393 (mm) cc_final: 0.5906 (mm) outliers start: 12 outliers final: 7 residues processed: 236 average time/residue: 0.6012 time to fit residues: 225.1882 Evaluate side-chains 216 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 208 time to evaluate : 2.635 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 788 SER Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain C residue 788 SER Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 649 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 179 optimal weight: 1.9990 chunk 136 optimal weight: 3.9990 chunk 94 optimal weight: 1.9990 chunk 20 optimal weight: 0.8980 chunk 86 optimal weight: 0.3980 chunk 122 optimal weight: 2.9990 chunk 182 optimal weight: 3.9990 chunk 193 optimal weight: 5.9990 chunk 95 optimal weight: 2.9990 chunk 173 optimal weight: 2.9990 chunk 52 optimal weight: 3.9990 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7640 moved from start: 0.3548 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 17012 Z= 0.284 Angle : 0.494 4.486 22942 Z= 0.267 Chirality : 0.038 0.156 2550 Planarity : 0.003 0.038 2744 Dihedral : 10.360 175.066 2912 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 1.09 % Allowed : 11.52 % Favored : 87.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.19), residues: 1996 helix: 1.14 (0.15), residues: 1244 sheet: -1.88 (0.51), residues: 118 loop : -2.77 (0.22), residues: 634 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP F 103 HIS 0.005 0.001 HIS F 107 PHE 0.025 0.002 PHE B 531 TYR 0.020 0.001 TYR H 155 ARG 0.005 0.000 ARG E 104 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 242 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 224 time to evaluate : 2.545 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 678 GLU cc_start: 0.7008 (tp30) cc_final: 0.6778 (mm-30) REVERT: E 106 PHE cc_start: 0.2005 (t80) cc_final: 0.1434 (m-10) REVERT: E 151 TYR cc_start: 0.8091 (t80) cc_final: 0.7874 (t80) REVERT: F 81 MET cc_start: 0.7575 (ttm) cc_final: 0.7030 (ttm) REVERT: F 103 TRP cc_start: 0.6727 (t-100) cc_final: 0.5905 (t60) REVERT: F 138 LYS cc_start: 0.8792 (ttmm) cc_final: 0.8563 (tttt) REVERT: H 3 PHE cc_start: 0.7242 (OUTLIER) cc_final: 0.6609 (m-80) REVERT: H 21 ILE cc_start: 0.8749 (mt) cc_final: 0.8480 (pt) REVERT: D 708 MET cc_start: 0.7733 (tpp) cc_final: 0.7509 (tpp) outliers start: 18 outliers final: 14 residues processed: 230 average time/residue: 0.5965 time to fit residues: 211.0882 Evaluate side-chains 224 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 209 time to evaluate : 2.626 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 697 LYS Chi-restraints excluded: chain C residue 643 THR Chi-restraints excluded: chain C residue 744 ASN Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain G residue 31 PHE Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Chi-restraints excluded: chain D residue 697 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 161 optimal weight: 1.9990 chunk 109 optimal weight: 1.9990 chunk 2 optimal weight: 7.9990 chunk 143 optimal weight: 0.5980 chunk 79 optimal weight: 6.9990 chunk 164 optimal weight: 5.9990 chunk 133 optimal weight: 5.9990 chunk 0 optimal weight: 2.9990 chunk 98 optimal weight: 2.9990 chunk 173 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 overall best weight: 1.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7679 moved from start: 0.4145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 17012 Z= 0.288 Angle : 0.497 4.703 22942 Z= 0.269 Chirality : 0.038 0.143 2550 Planarity : 0.004 0.093 2744 Dihedral : 9.586 106.151 2912 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 10.26 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.71 % Favored : 95.19 % Rotamer: Outliers : 1.45 % Allowed : 12.24 % Favored : 86.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.19), residues: 1996 helix: 1.24 (0.15), residues: 1246 sheet: -1.70 (0.50), residues: 118 loop : -2.59 (0.23), residues: 632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 103 HIS 0.006 0.001 HIS G 75 PHE 0.025 0.002 PHE D 531 TYR 0.044 0.002 TYR F 155 ARG 0.006 0.000 ARG D 545 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 251 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 227 time to evaluate : 2.585 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 33 GLU cc_start: 0.5675 (mm-30) cc_final: 0.5385 (mm-30) REVERT: F 81 MET cc_start: 0.7678 (ttm) cc_final: 0.7140 (ttm) REVERT: F 103 TRP cc_start: 0.6814 (t-100) cc_final: 0.6002 (t60) REVERT: F 138 LYS cc_start: 0.8747 (ttmm) cc_final: 0.8538 (tttt) REVERT: F 148 TYR cc_start: 0.8465 (t80) cc_final: 0.8176 (t80) REVERT: H 3 PHE cc_start: 0.7785 (OUTLIER) cc_final: 0.6850 (m-80) REVERT: H 148 TYR cc_start: 0.8481 (t80) cc_final: 0.8253 (t80) REVERT: D 708 MET cc_start: 0.7777 (tpp) cc_final: 0.7568 (tpp) outliers start: 24 outliers final: 15 residues processed: 240 average time/residue: 0.5602 time to fit residues: 206.9325 Evaluate side-chains 214 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 198 time to evaluate : 2.639 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 432 ILE Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 643 THR Chi-restraints excluded: chain F residue 89 LEU Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain F residue 107 HIS Chi-restraints excluded: chain G residue 31 PHE Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 89 LEU Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 65 optimal weight: 2.9990 chunk 174 optimal weight: 0.9980 chunk 38 optimal weight: 4.9990 chunk 113 optimal weight: 1.9990 chunk 47 optimal weight: 0.9990 chunk 193 optimal weight: 5.9990 chunk 160 optimal weight: 2.9990 chunk 89 optimal weight: 2.9990 chunk 16 optimal weight: 1.9990 chunk 64 optimal weight: 0.7980 chunk 101 optimal weight: 1.9990 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** E 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7681 moved from start: 0.4442 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 17012 Z= 0.239 Angle : 0.470 4.736 22942 Z= 0.252 Chirality : 0.037 0.137 2550 Planarity : 0.003 0.039 2744 Dihedral : 9.054 70.412 2912 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 10.20 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.76 % Favored : 95.14 % Rotamer: Outliers : 1.51 % Allowed : 13.69 % Favored : 84.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.19), residues: 1996 helix: 1.40 (0.15), residues: 1246 sheet: -1.69 (0.49), residues: 118 loop : -2.51 (0.23), residues: 632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 103 HIS 0.004 0.001 HIS E 75 PHE 0.022 0.001 PHE D 531 TYR 0.009 0.001 TYR F 105 ARG 0.002 0.000 ARG B 661 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 235 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 210 time to evaluate : 2.622 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 33 GLU cc_start: 0.5675 (mm-30) cc_final: 0.5401 (mm-30) REVERT: F 81 MET cc_start: 0.7626 (ttm) cc_final: 0.7101 (ttm) REVERT: F 103 TRP cc_start: 0.6701 (t-100) cc_final: 0.5942 (t60) REVERT: F 131 CYS cc_start: 0.7499 (OUTLIER) cc_final: 0.7113 (t) REVERT: F 138 LYS cc_start: 0.8675 (ttmm) cc_final: 0.8454 (tttt) REVERT: G 3 PHE cc_start: 0.7750 (OUTLIER) cc_final: 0.6948 (m-80) REVERT: H 3 PHE cc_start: 0.7785 (OUTLIER) cc_final: 0.6900 (m-80) REVERT: D 708 MET cc_start: 0.7769 (tpp) cc_final: 0.7549 (tpp) outliers start: 25 outliers final: 19 residues processed: 221 average time/residue: 0.5401 time to fit residues: 190.3909 Evaluate side-chains 223 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 201 time to evaluate : 2.621 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 674 MET Chi-restraints excluded: chain A residue 718 CYS Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 643 THR Chi-restraints excluded: chain C residue 674 MET Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain F residue 107 HIS Chi-restraints excluded: chain F residue 131 CYS Chi-restraints excluded: chain G residue 3 PHE Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 29 ILE Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 432 ILE Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 186 optimal weight: 3.9990 chunk 21 optimal weight: 0.9980 chunk 110 optimal weight: 2.9990 chunk 141 optimal weight: 9.9990 chunk 109 optimal weight: 0.7980 chunk 162 optimal weight: 2.9990 chunk 108 optimal weight: 0.9990 chunk 192 optimal weight: 3.9990 chunk 120 optimal weight: 7.9990 chunk 117 optimal weight: 2.9990 chunk 88 optimal weight: 0.9980 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7688 moved from start: 0.4543 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 17012 Z= 0.240 Angle : 0.465 4.802 22942 Z= 0.250 Chirality : 0.037 0.137 2550 Planarity : 0.003 0.049 2744 Dihedral : 8.803 58.077 2912 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 10.29 Ramachandran Plot: Outliers : 0.10 % Allowed : 4.51 % Favored : 95.39 % Rotamer: Outliers : 1.57 % Allowed : 14.23 % Favored : 84.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.19), residues: 1996 helix: 1.47 (0.15), residues: 1246 sheet: -1.78 (0.48), residues: 122 loop : -2.48 (0.23), residues: 628 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 103 HIS 0.005 0.001 HIS F 107 PHE 0.021 0.001 PHE D 531 TYR 0.012 0.001 TYR H 155 ARG 0.004 0.000 ARG G 104 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 235 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 209 time to evaluate : 2.659 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 496 MET cc_start: 0.9060 (ttp) cc_final: 0.8733 (ttp) REVERT: E 33 GLU cc_start: 0.5661 (mm-30) cc_final: 0.5362 (mm-30) REVERT: F 81 MET cc_start: 0.7623 (ttm) cc_final: 0.7106 (ttm) REVERT: F 103 TRP cc_start: 0.6746 (t-100) cc_final: 0.5998 (t60) REVERT: F 131 CYS cc_start: 0.7506 (OUTLIER) cc_final: 0.7127 (t) REVERT: F 138 LYS cc_start: 0.8670 (ttmm) cc_final: 0.8458 (tttt) REVERT: H 3 PHE cc_start: 0.7826 (OUTLIER) cc_final: 0.6934 (m-80) REVERT: H 81 MET cc_start: 0.8125 (ttp) cc_final: 0.7590 (ttp) REVERT: D 708 MET cc_start: 0.7766 (tpp) cc_final: 0.7538 (tpp) outliers start: 26 outliers final: 22 residues processed: 220 average time/residue: 0.5405 time to fit residues: 185.0719 Evaluate side-chains 223 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 199 time to evaluate : 2.358 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 524 GLU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 674 MET Chi-restraints excluded: chain A residue 718 CYS Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 524 GLU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 643 THR Chi-restraints excluded: chain C residue 674 MET Chi-restraints excluded: chain C residue 718 CYS Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain F residue 107 HIS Chi-restraints excluded: chain F residue 131 CYS Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 29 ILE Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 119 optimal weight: 2.9990 chunk 76 optimal weight: 5.9990 chunk 115 optimal weight: 8.9990 chunk 58 optimal weight: 2.9990 chunk 37 optimal weight: 4.9990 chunk 122 optimal weight: 3.9990 chunk 131 optimal weight: 2.9990 chunk 95 optimal weight: 3.9990 chunk 17 optimal weight: 0.9990 chunk 151 optimal weight: 1.9990 chunk 175 optimal weight: 0.9980 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7721 moved from start: 0.4768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 17012 Z= 0.339 Angle : 0.507 5.435 22942 Z= 0.274 Chirality : 0.039 0.148 2550 Planarity : 0.004 0.047 2744 Dihedral : 9.096 61.826 2912 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.10 % Allowed : 6.11 % Favored : 93.79 % Rotamer: Outliers : 1.75 % Allowed : 14.29 % Favored : 83.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.02 (0.19), residues: 1996 helix: 1.35 (0.15), residues: 1246 sheet: -1.61 (0.47), residues: 128 loop : -2.48 (0.23), residues: 622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP F 103 HIS 0.005 0.001 HIS F 107 PHE 0.025 0.002 PHE D 531 TYR 0.012 0.001 TYR H 155 ARG 0.003 0.000 ARG G 104 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 232 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 203 time to evaluate : 2.715 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: F 105 TYR cc_start: 0.5433 (OUTLIER) cc_final: 0.4670 (m-80) REVERT: F 131 CYS cc_start: 0.7564 (OUTLIER) cc_final: 0.7194 (t) REVERT: F 138 LYS cc_start: 0.8667 (ttmm) cc_final: 0.8456 (tttt) REVERT: H 81 MET cc_start: 0.8171 (ttp) cc_final: 0.7665 (ttp) REVERT: D 708 MET cc_start: 0.7787 (tpp) cc_final: 0.7547 (tpp) outliers start: 29 outliers final: 25 residues processed: 218 average time/residue: 0.5593 time to fit residues: 190.9909 Evaluate side-chains 220 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 193 time to evaluate : 2.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 524 GLU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 643 THR Chi-restraints excluded: chain A residue 674 MET Chi-restraints excluded: chain A residue 718 CYS Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 604 VAL Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 524 GLU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 643 THR Chi-restraints excluded: chain C residue 674 MET Chi-restraints excluded: chain C residue 718 CYS Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain F residue 107 HIS Chi-restraints excluded: chain F residue 131 CYS Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 29 ILE Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 604 VAL Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 184 optimal weight: 2.9990 chunk 168 optimal weight: 4.9990 chunk 179 optimal weight: 0.9990 chunk 108 optimal weight: 0.9980 chunk 78 optimal weight: 6.9990 chunk 141 optimal weight: 8.9990 chunk 55 optimal weight: 0.9990 chunk 162 optimal weight: 1.9990 chunk 169 optimal weight: 0.9990 chunk 117 optimal weight: 2.9990 chunk 189 optimal weight: 1.9990 overall best weight: 1.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7694 moved from start: 0.4855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 17012 Z= 0.212 Angle : 0.458 4.667 22942 Z= 0.246 Chirality : 0.037 0.134 2550 Planarity : 0.003 0.049 2744 Dihedral : 8.630 59.241 2912 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 1.39 % Allowed : 14.84 % Favored : 83.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.20 (0.20), residues: 1996 helix: 1.51 (0.15), residues: 1246 sheet: -1.90 (0.43), residues: 148 loop : -2.34 (0.24), residues: 602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 26 HIS 0.004 0.001 HIS F 107 PHE 0.021 0.001 PHE D 531 TYR 0.010 0.001 TYR F 151 ARG 0.004 0.000 ARG G 104 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 225 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 202 time to evaluate : 2.472 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 33 GLU cc_start: 0.5741 (mm-30) cc_final: 0.5441 (mm-30) REVERT: F 103 TRP cc_start: 0.6792 (t-100) cc_final: 0.6071 (t60) REVERT: F 105 TYR cc_start: 0.5299 (OUTLIER) cc_final: 0.4452 (m-80) REVERT: F 131 CYS cc_start: 0.7516 (OUTLIER) cc_final: 0.7146 (t) REVERT: H 3 PHE cc_start: 0.7984 (OUTLIER) cc_final: 0.7035 (m-80) REVERT: H 81 MET cc_start: 0.8127 (ttp) cc_final: 0.7617 (ttp) REVERT: D 708 MET cc_start: 0.7768 (tpp) cc_final: 0.7518 (tpp) outliers start: 23 outliers final: 18 residues processed: 214 average time/residue: 0.5801 time to fit residues: 194.0444 Evaluate side-chains 218 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 197 time to evaluate : 2.830 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 524 GLU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 674 MET Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 524 GLU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 674 MET Chi-restraints excluded: chain C residue 718 CYS Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain F residue 107 HIS Chi-restraints excluded: chain F residue 131 CYS Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 115 optimal weight: 6.9990 chunk 90 optimal weight: 1.9990 chunk 132 optimal weight: 0.0980 chunk 199 optimal weight: 2.9990 chunk 183 optimal weight: 3.9990 chunk 158 optimal weight: 1.9990 chunk 16 optimal weight: 0.9990 chunk 122 optimal weight: 3.9990 chunk 97 optimal weight: 4.9990 chunk 126 optimal weight: 3.9990 chunk 169 optimal weight: 8.9990 overall best weight: 1.6188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** H 27 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7717 moved from start: 0.4998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 17012 Z= 0.279 Angle : 0.487 5.215 22942 Z= 0.263 Chirality : 0.038 0.139 2550 Planarity : 0.003 0.044 2744 Dihedral : 8.729 58.365 2912 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 10.86 Ramachandran Plot: Outliers : 0.10 % Allowed : 5.81 % Favored : 94.09 % Rotamer: Outliers : 1.45 % Allowed : 14.90 % Favored : 83.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.15 (0.20), residues: 1996 helix: 1.46 (0.15), residues: 1242 sheet: -2.02 (0.42), residues: 150 loop : -2.27 (0.24), residues: 604 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP F 103 HIS 0.005 0.001 HIS F 107 PHE 0.024 0.002 PHE D 531 TYR 0.009 0.001 TYR F 151 ARG 0.004 0.000 ARG G 104 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3992 Ramachandran restraints generated. 1996 Oldfield, 0 Emsley, 1996 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue LEU 540 is missing expected H atoms. Skipping. Residue LYS 697 is missing expected H atoms. Skipping. Residue LYS 699 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue ILE 57 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 89 is missing expected H atoms. Skipping. Residue THR 127 is missing expected H atoms. Skipping. Residue LEU 128 is missing expected H atoms. Skipping. Residue LYS 409 is missing expected H atoms. Skipping. Residue LYS 410 is missing expected H atoms. Skipping. Residue MET 414 is missing expected H atoms. Skipping. Residue LYS 439 is missing expected H atoms. Skipping. Residue LYS 441 is missing expected H atoms. Skipping. Residue LYS 471 is missing expected H atoms. Skipping. Residue THR 784 is missing expected H atoms. Skipping. Residue SER 785 is missing expected H atoms. Skipping. Evaluate side-chains 219 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 195 time to evaluate : 2.584 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: E 33 GLU cc_start: 0.5759 (mm-30) cc_final: 0.5445 (mm-30) REVERT: F 105 TYR cc_start: 0.5456 (OUTLIER) cc_final: 0.4623 (m-80) REVERT: F 131 CYS cc_start: 0.7542 (OUTLIER) cc_final: 0.7198 (t) REVERT: H 81 MET cc_start: 0.8180 (ttp) cc_final: 0.7665 (ttp) REVERT: D 708 MET cc_start: 0.7770 (tpp) cc_final: 0.7500 (tpp) outliers start: 24 outliers final: 21 residues processed: 208 average time/residue: 0.5514 time to fit residues: 177.6860 Evaluate side-chains 218 residues out of total 1744 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 195 time to evaluate : 2.371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 524 GLU Chi-restraints excluded: chain A residue 604 VAL Chi-restraints excluded: chain A residue 674 MET Chi-restraints excluded: chain A residue 718 CYS Chi-restraints excluded: chain B residue 399 THR Chi-restraints excluded: chain B residue 649 THR Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 524 GLU Chi-restraints excluded: chain C residue 604 VAL Chi-restraints excluded: chain C residue 674 MET Chi-restraints excluded: chain C residue 718 CYS Chi-restraints excluded: chain E residue 31 PHE Chi-restraints excluded: chain F residue 105 TYR Chi-restraints excluded: chain F residue 107 HIS Chi-restraints excluded: chain F residue 131 CYS Chi-restraints excluded: chain H residue 3 PHE Chi-restraints excluded: chain H residue 107 HIS Chi-restraints excluded: chain H residue 143 LEU Chi-restraints excluded: chain D residue 399 THR Chi-restraints excluded: chain D residue 649 THR Chi-restraints excluded: chain D residue 650 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 200 random chunks: chunk 48 optimal weight: 0.6980 chunk 146 optimal weight: 8.9990 chunk 23 optimal weight: 0.9990 chunk 44 optimal weight: 3.9990 chunk 158 optimal weight: 1.9990 chunk 66 optimal weight: 0.6980 chunk 163 optimal weight: 4.9990 chunk 20 optimal weight: 0.9980 chunk 29 optimal weight: 0.6980 chunk 139 optimal weight: 4.9990 chunk 9 optimal weight: 1.9990 overall best weight: 0.8182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.150667 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 76)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.115013 restraints weight = 72292.711| |-----------------------------------------------------------------------------| r_work (start): 0.3413 rms_B_bonded: 2.21 r_work: 0.3267 rms_B_bonded: 3.06 restraints_weight: 0.5000 r_work (final): 0.3267 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7939 moved from start: 0.5012 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 17012 Z= 0.169 Angle : 0.439 4.513 22942 Z= 0.235 Chirality : 0.036 0.135 2550 Planarity : 0.003 0.046 2744 Dihedral : 8.169 59.009 2912 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 9.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.11 % Favored : 95.89 % Rotamer: Outliers : 1.33 % Allowed : 15.14 % Favored : 83.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 22.22 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.40 (0.20), residues: 1996 helix: 1.68 (0.15), residues: 1240 sheet: -2.00 (0.42), residues: 154 loop : -2.18 (0.24), residues: 602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP F 26 HIS 0.004 0.001 HIS F 107 PHE 0.019 0.001 PHE D 531 TYR 0.010 0.001 TYR F 151 ARG 0.003 0.000 ARG G 104 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6365.54 seconds wall clock time: 113 minutes 23.54 seconds (6803.54 seconds total)