Starting phenix.real_space_refine on Tue Feb 20 22:14:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yvi_34128/02_2024/7yvi_34128.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yvi_34128/02_2024/7yvi_34128.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yvi_34128/02_2024/7yvi_34128.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yvi_34128/02_2024/7yvi_34128.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yvi_34128/02_2024/7yvi_34128.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yvi_34128/02_2024/7yvi_34128.pdb" } resolution = 3.7 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.041 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 129 5.16 5 C 18479 2.51 5 N 4774 2.21 5 O 5579 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "C ARG 34": "NH1" <-> "NH2" Residue "C PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 44": "NH1" <-> "NH2" Residue "C ARG 102": "NH1" <-> "NH2" Residue "C ARG 190": "NH1" <-> "NH2" Residue "C ARG 237": "NH1" <-> "NH2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 273": "NH1" <-> "NH2" Residue "C ARG 328": "NH1" <-> "NH2" Residue "C GLU 340": "OE1" <-> "OE2" Residue "C ARG 346": "NH1" <-> "NH2" Residue "C ARG 355": "NH1" <-> "NH2" Residue "C ARG 357": "NH1" <-> "NH2" Residue "C ARG 454": "NH1" <-> "NH2" Residue "C ARG 457": "NH1" <-> "NH2" Residue "C ARG 466": "NH1" <-> "NH2" Residue "C ARG 498": "NH1" <-> "NH2" Residue "C ARG 567": "NH1" <-> "NH2" Residue "C ARG 577": "NH1" <-> "NH2" Residue "C GLU 583": "OE1" <-> "OE2" Residue "C GLU 654": "OE1" <-> "OE2" Residue "C GLU 702": "OE1" <-> "OE2" Residue "C ARG 765": "NH1" <-> "NH2" Residue "C ARG 815": "NH1" <-> "NH2" Residue "C ARG 905": "NH1" <-> "NH2" Residue "C ARG 983": "NH1" <-> "NH2" Residue "C GLU 990": "OE1" <-> "OE2" Residue "C ARG 995": "NH1" <-> "NH2" Residue "C ARG 1000": "NH1" <-> "NH2" Residue "C ARG 1014": "NH1" <-> "NH2" Residue "C GLU 1017": "OE1" <-> "OE2" Residue "C ARG 1019": "NH1" <-> "NH2" Residue "C ARG 1039": "NH1" <-> "NH2" Residue "C ARG 1091": "NH1" <-> "NH2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B ARG 44": "NH1" <-> "NH2" Residue "B ARG 102": "NH1" <-> "NH2" Residue "B ARG 190": "NH1" <-> "NH2" Residue "B ARG 237": "NH1" <-> "NH2" Residue "B ARG 273": "NH1" <-> "NH2" Residue "B ARG 328": "NH1" <-> "NH2" Residue "B ARG 346": "NH1" <-> "NH2" Residue "B ARG 355": "NH1" <-> "NH2" Residue "B ARG 357": "NH1" <-> "NH2" Residue "B GLU 406": "OE1" <-> "OE2" Residue "B ARG 454": "NH1" <-> "NH2" Residue "B ARG 457": "NH1" <-> "NH2" Residue "B GLU 465": "OE1" <-> "OE2" Residue "B ARG 466": "NH1" <-> "NH2" Residue "B ARG 498": "NH1" <-> "NH2" Residue "B ARG 567": "NH1" <-> "NH2" Residue "B ARG 577": "NH1" <-> "NH2" Residue "B GLU 654": "OE1" <-> "OE2" Residue "B GLU 702": "OE1" <-> "OE2" Residue "B ARG 765": "NH1" <-> "NH2" Residue "B ARG 815": "NH1" <-> "NH2" Residue "B ARG 905": "NH1" <-> "NH2" Residue "B ARG 983": "NH1" <-> "NH2" Residue "B ARG 995": "NH1" <-> "NH2" Residue "B ARG 1000": "NH1" <-> "NH2" Residue "B ARG 1014": "NH1" <-> "NH2" Residue "B GLU 1017": "OE1" <-> "OE2" Residue "B ARG 1019": "NH1" <-> "NH2" Residue "B ARG 1039": "NH1" <-> "NH2" Residue "B ARG 1091": "NH1" <-> "NH2" Residue "A ARG 34": "NH1" <-> "NH2" Residue "A ARG 44": "NH1" <-> "NH2" Residue "A ARG 102": "NH1" <-> "NH2" Residue "A GLU 169": "OE1" <-> "OE2" Residue "A ARG 190": "NH1" <-> "NH2" Residue "A ARG 237": "NH1" <-> "NH2" Residue "A ARG 273": "NH1" <-> "NH2" Residue "A ARG 328": "NH1" <-> "NH2" Residue "A ARG 346": "NH1" <-> "NH2" Residue "A ARG 355": "NH1" <-> "NH2" Residue "A ARG 357": "NH1" <-> "NH2" Residue "A ARG 454": "NH1" <-> "NH2" Residue "A ARG 457": "NH1" <-> "NH2" Residue "A ARG 466": "NH1" <-> "NH2" Residue "A GLU 471": "OE1" <-> "OE2" Residue "A ARG 498": "NH1" <-> "NH2" Residue "A ARG 567": "NH1" <-> "NH2" Residue "A ARG 577": "NH1" <-> "NH2" Residue "A GLU 583": "OE1" <-> "OE2" Residue "A GLU 654": "OE1" <-> "OE2" Residue "A GLU 702": "OE1" <-> "OE2" Residue "A ARG 765": "NH1" <-> "NH2" Residue "A ARG 815": "NH1" <-> "NH2" Residue "A ARG 905": "NH1" <-> "NH2" Residue "A ARG 983": "NH1" <-> "NH2" Residue "A ARG 995": "NH1" <-> "NH2" Residue "A ARG 1000": "NH1" <-> "NH2" Residue "A ARG 1014": "NH1" <-> "NH2" Residue "A GLU 1017": "OE1" <-> "OE2" Residue "A ARG 1019": "NH1" <-> "NH2" Residue "A ARG 1039": "NH1" <-> "NH2" Residue "A ARG 1091": "NH1" <-> "NH2" Residue "A GLU 1092": "OE1" <-> "OE2" Residue "H ARG 56": "NH1" <-> "NH2" Residue "H ARG 63": "NH1" <-> "NH2" Residue "H PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 83": "OE1" <-> "OE2" Residue "J ARG 19": "NH1" <-> "NH2" Residue "J ARG 38": "NH1" <-> "NH2" Residue "J GLU 46": "OE1" <-> "OE2" Residue "J ARG 67": "NH1" <-> "NH2" Residue "J ARG 72": "NH1" <-> "NH2" Residue "J ARG 87": "NH1" <-> "NH2" Residue "J GLU 89": "OE1" <-> "OE2" Residue "J ARG 98": "NH1" <-> "NH2" Residue "N ARG 56": "NH1" <-> "NH2" Residue "N ARG 63": "NH1" <-> "NH2" Residue "N PHE 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 83": "OE1" <-> "OE2" Residue "O ARG 19": "NH1" <-> "NH2" Residue "O ARG 38": "NH1" <-> "NH2" Residue "O ARG 67": "NH1" <-> "NH2" Residue "O ARG 72": "NH1" <-> "NH2" Residue "O ARG 87": "NH1" <-> "NH2" Residue "O ARG 98": "NH1" <-> "NH2" Residue "I ARG 56": "NH1" <-> "NH2" Residue "I ARG 63": "NH1" <-> "NH2" Residue "I GLU 83": "OE1" <-> "OE2" Residue "I TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 19": "NH1" <-> "NH2" Residue "K ARG 38": "NH1" <-> "NH2" Residue "K ARG 67": "NH1" <-> "NH2" Residue "K ARG 72": "NH1" <-> "NH2" Residue "K ARG 87": "NH1" <-> "NH2" Residue "K GLU 89": "OE1" <-> "OE2" Residue "K ARG 98": "NH1" <-> "NH2" Time to flip residues: 0.09s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 28961 Number of models: 1 Model: "" Number of chains: 12 Chain: "C" Number of atoms: 7705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 7705 Classifications: {'peptide': 1024} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 56, 'TRANS': 967} Chain breaks: 7 Unresolved non-hydrogen bonds: 307 Unresolved non-hydrogen angles: 378 Unresolved non-hydrogen dihedrals: 251 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 10, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 8, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 187 Chain: "B" Number of atoms: 7705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 7705 Classifications: {'peptide': 1024} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 56, 'TRANS': 967} Chain breaks: 7 Unresolved non-hydrogen bonds: 307 Unresolved non-hydrogen angles: 378 Unresolved non-hydrogen dihedrals: 251 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 10, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 8, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 187 Chain: "A" Number of atoms: 7705 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1024, 7705 Classifications: {'peptide': 1024} Incomplete info: {'truncation_to_alanine': 87} Link IDs: {'PTRANS': 56, 'TRANS': 967} Chain breaks: 7 Unresolved non-hydrogen bonds: 307 Unresolved non-hydrogen angles: 378 Unresolved non-hydrogen dihedrals: 251 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 10, 'TYR:plan': 3, 'ASN:plan1': 7, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 8, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 187 Chain: "H" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 805 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "J" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 971 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} Chain: "N" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 805 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "O" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 971 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} Chain: "I" Number of atoms: 805 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 805 Classifications: {'peptide': 110} Link IDs: {'PTRANS': 5, 'TRANS': 104} Chain: "K" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 971 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 5, 'TRANS': 119} Chain: "C" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "B" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 182 Unusual residues: {'NAG': 13} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 13 Chain: "A" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Time building chain proxies: 15.19, per 1000 atoms: 0.52 Number of scatterers: 28961 At special positions: 0 Unit cell: (171.38, 147.6, 201.72, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 129 16.00 O 5579 8.00 N 4774 7.00 C 18479 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.06 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.02 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.04 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.04 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.05 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.05 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.01 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.05 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.05 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.04 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.02 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.02 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.06 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.04 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.02 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.06 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.06 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.04 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.02 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.04 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.06 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.04 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.04 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.02 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.06 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 90 " distance=2.02 Simple disulfide: pdb=" SG CYS J 22 " - pdb=" SG CYS J 96 " distance=2.04 Simple disulfide: pdb=" SG CYS N 22 " - pdb=" SG CYS N 90 " distance=2.03 Simple disulfide: pdb=" SG CYS O 22 " - pdb=" SG CYS O 96 " distance=2.04 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 90 " distance=2.03 Simple disulfide: pdb=" SG CYS K 22 " - pdb=" SG CYS K 96 " distance=2.02 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: 11.68 Conformation dependent library (CDL) restraints added in 4.9 seconds 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6996 Finding SS restraints... Secondary structure from input PDB file: 69 helices and 57 sheets defined 20.5% alpha, 29.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.75 Creating SS restraints... Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 349 through 353 Processing helix chain 'C' and resid 383 through 387 Processing helix chain 'C' and resid 406 through 410 Processing helix chain 'C' and resid 502 through 506 removed outlier: 3.503A pdb=" N GLN C 506 " --> pdb=" O VAL C 503 " (cutoff:3.500A) Processing helix chain 'C' and resid 569 through 571 No H-bonds generated for 'chain 'C' and resid 569 through 571' Processing helix chain 'C' and resid 616 through 620 Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 758 through 783 Processing helix chain 'C' and resid 801 through 805 removed outlier: 4.432A pdb=" N GLN C 804 " --> pdb=" O ASN C 801 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.592A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 removed outlier: 3.702A pdb=" N GLY C 885 " --> pdb=" O THR C 881 " (cutoff:3.500A) Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 909 Processing helix chain 'C' and resid 913 through 918 Processing helix chain 'C' and resid 919 through 941 removed outlier: 3.833A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 965 Processing helix chain 'C' and resid 976 through 983 removed outlier: 3.690A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.348A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 4.300A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1145 removed outlier: 3.996A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 349 through 353 Processing helix chain 'B' and resid 383 through 387 Processing helix chain 'B' and resid 406 through 410 Processing helix chain 'B' and resid 502 through 506 Processing helix chain 'B' and resid 569 through 571 No H-bonds generated for 'chain 'B' and resid 569 through 571' Processing helix chain 'B' and resid 616 through 620 Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.540A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 removed outlier: 3.902A pdb=" N GLY B 885 " --> pdb=" O THR B 881 " (cutoff:3.500A) Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 913 through 918 Processing helix chain 'B' and resid 919 through 941 removed outlier: 3.802A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 Processing helix chain 'B' and resid 976 through 983 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.146A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N LEU B 996 " --> pdb=" O GLN B 992 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1145 removed outlier: 3.831A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 349 through 353 Processing helix chain 'A' and resid 383 through 387 Processing helix chain 'A' and resid 406 through 410 Processing helix chain 'A' and resid 502 through 506 removed outlier: 3.515A pdb=" N GLN A 506 " --> pdb=" O VAL A 503 " (cutoff:3.500A) Processing helix chain 'A' and resid 569 through 571 No H-bonds generated for 'chain 'A' and resid 569 through 571' Processing helix chain 'A' and resid 616 through 620 Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 758 through 783 Processing helix chain 'A' and resid 801 through 805 removed outlier: 4.639A pdb=" N GLN A 804 " --> pdb=" O ASN A 801 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 885 removed outlier: 3.780A pdb=" N GLY A 885 " --> pdb=" O THR A 881 " (cutoff:3.500A) Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 913 through 918 Processing helix chain 'A' and resid 919 through 941 removed outlier: 3.972A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 965 Processing helix chain 'A' and resid 976 through 983 removed outlier: 3.600A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.188A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1145 removed outlier: 3.988A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'J' and resid 28 through 32 removed outlier: 3.978A pdb=" N ASP J 31 " --> pdb=" O MET J 28 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N SER J 32 " --> pdb=" O ILE J 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 28 through 32' Processing helix chain 'J' and resid 87 through 91 removed outlier: 3.729A pdb=" N THR J 91 " --> pdb=" O VAL J 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 28 through 32 removed outlier: 3.623A pdb=" N ASP O 31 " --> pdb=" O MET O 28 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N SER O 32 " --> pdb=" O ILE O 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 28 through 32' Processing helix chain 'O' and resid 87 through 91 removed outlier: 3.754A pdb=" N THR O 91 " --> pdb=" O VAL O 88 " (cutoff:3.500A) Processing helix chain 'K' and resid 28 through 32 removed outlier: 4.057A pdb=" N ASP K 31 " --> pdb=" O MET K 28 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N SER K 32 " --> pdb=" O ILE K 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 28 through 32' Processing helix chain 'K' and resid 87 through 91 removed outlier: 3.543A pdb=" N ASP K 90 " --> pdb=" O ARG K 87 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N THR K 91 " --> pdb=" O VAL K 88 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 87 through 91' Processing sheet with id=AA1, first strand: chain 'C' and resid 30 through 31 removed outlier: 3.535A pdb=" N SER C 60 " --> pdb=" O SER C 31 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 48 through 55 removed outlier: 7.169A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.265A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 64 through 66 removed outlier: 3.556A pdb=" N PHE C 65 " --> pdb=" O TYR C 265 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N TYR C 265 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.517A pdb=" N SER C 172 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 311 through 319 removed outlier: 7.267A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 325 through 328 removed outlier: 3.570A pdb=" N GLY C 550 " --> pdb=" O VAL C 539 " (cutoff:3.500A) removed outlier: 5.779A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 6.313A pdb=" N GLY C 566 " --> pdb=" O ASP C 574 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N PHE C 565 " --> pdb=" O PHE A 43 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 354 through 358 Processing sheet with id=AA8, first strand: chain 'C' and resid 423 through 424 removed outlier: 4.514A pdb=" N LYS C 424 " --> pdb=" O GLU C 465 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLU C 465 " --> pdb=" O LYS C 424 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.011A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 702 through 703 Processing sheet with id=AB3, first strand: chain 'C' and resid 711 through 728 removed outlier: 7.109A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N GLY C1059 " --> pdb=" O PRO C 728 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE C1052 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.001A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.504A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 711 through 728 removed outlier: 7.109A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 6.145A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 6.750A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 6.715A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.960A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 7.067A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.090A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N GLY C1059 " --> pdb=" O PRO C 728 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AB6, first strand: chain 'C' and resid 788 through 789 removed outlier: 5.990A pdb=" N ILE C 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.566A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 28 through 31 removed outlier: 8.445A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.281A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS B 206 " --> pdb=" O GLU B 191 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N PHE B 201 " --> pdb=" O LEU B 229 " (cutoff:3.500A) removed outlier: 6.249A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 43 through 44 removed outlier: 6.030A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N GLY A 550 " --> pdb=" O VAL A 539 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 48 through 55 removed outlier: 7.281A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 5.303A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.479A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 6.957A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 84 through 85 removed outlier: 4.075A pdb=" N LEU B 84 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N PHE B 238 " --> pdb=" O LEU B 84 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 3.741A pdb=" N ILE B 119 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N PHE B 106 " --> pdb=" O LEU B 117 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 311 through 319 removed outlier: 7.339A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 5.111A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 324 through 328 removed outlier: 6.452A pdb=" N GLU B 324 " --> pdb=" O ASN B 540 " (cutoff:3.500A) removed outlier: 8.137A pdb=" N ASN B 542 " --> pdb=" O GLU B 324 " (cutoff:3.500A) removed outlier: 7.072A pdb=" N ILE B 326 " --> pdb=" O ASN B 542 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.584A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ARG B 509 " --> pdb=" O TRP B 436 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 361 through 362 removed outlier: 3.892A pdb=" N CYS B 525 " --> pdb=" O CYS B 361 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N VAL B 524 " --> pdb=" O PHE B 392 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 452 through 454 removed outlier: 3.566A pdb=" N TYR B 453 " --> pdb=" O GLN B 493 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLN B 493 " --> pdb=" O TYR B 453 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'B' and resid 654 through 655 removed outlier: 5.950A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.555A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 711 through 728 removed outlier: 7.170A pdb=" N GLN B1071 " --> pdb=" O THR B 716 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N PHE B 718 " --> pdb=" O PRO B1069 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N ILE B 720 " --> pdb=" O TYR B1067 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N TYR B1067 " --> pdb=" O ILE B 720 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N VAL B 722 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N VAL B1065 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR B 724 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N LEU B1063 " --> pdb=" O THR B 724 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N ILE B 726 " --> pdb=" O VAL B1061 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N VAL B1061 " --> pdb=" O ILE B 726 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N GLY B1059 " --> pdb=" O PRO B 728 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N PHE B1052 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 711 through 728 removed outlier: 7.170A pdb=" N GLN B1071 " --> pdb=" O THR B 716 " (cutoff:3.500A) removed outlier: 6.223A pdb=" N PHE B 718 " --> pdb=" O PRO B1069 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N ILE B 720 " --> pdb=" O TYR B1067 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N TYR B1067 " --> pdb=" O ILE B 720 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N VAL B 722 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N VAL B1065 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR B 724 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N LEU B1063 " --> pdb=" O THR B 724 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N ILE B 726 " --> pdb=" O VAL B1061 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N VAL B1061 " --> pdb=" O ILE B 726 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N GLY B1059 " --> pdb=" O PRO B 728 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AD3, first strand: chain 'B' and resid 788 through 789 removed outlier: 6.144A pdb=" N ILE B 788 " --> pdb=" O ASN A 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.794A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'A' and resid 29 through 31 removed outlier: 8.789A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLU A 96 " --> pdb=" O ASN A 188 " (cutoff:3.500A) removed outlier: 4.132A pdb=" N ASN A 188 " --> pdb=" O GLU A 96 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 5.083A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'A' and resid 47 through 55 removed outlier: 3.662A pdb=" N VAL A 47 " --> pdb=" O TYR A 279 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 5.503A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.982A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.873A pdb=" N ILE A 105 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N SER A 172 " --> pdb=" O VAL A 126 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'A' and resid 311 through 319 removed outlier: 7.195A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N CYS A 649 " --> pdb=" O TYR A 612 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.258A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AE2, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.981A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.518A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 711 through 728 removed outlier: 7.286A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N THR A 724 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N LEU A1063 " --> pdb=" O THR A 724 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N ILE A 726 " --> pdb=" O VAL A1061 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL A1061 " --> pdb=" O ILE A 726 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N GLY A1059 " --> pdb=" O PRO A 728 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE A1052 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 711 through 728 removed outlier: 7.286A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.890A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.978A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N THR A 724 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 7.073A pdb=" N LEU A1063 " --> pdb=" O THR A 724 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N ILE A 726 " --> pdb=" O VAL A1061 " (cutoff:3.500A) removed outlier: 7.030A pdb=" N VAL A1061 " --> pdb=" O ILE A 726 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N GLY A1059 " --> pdb=" O PRO A 728 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'A' and resid 735 through 736 removed outlier: 3.815A pdb=" N SER A 735 " --> pdb=" O THR A 859 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.640A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'H' and resid 9 through 12 removed outlier: 3.571A pdb=" N VAL H 108 " --> pdb=" O ALA H 86 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA H 86 " --> pdb=" O VAL H 108 " (cutoff:3.500A) removed outlier: 5.440A pdb=" N GLN H 39 " --> pdb=" O LEU H 48 " (cutoff:3.500A) removed outlier: 5.242A pdb=" N LEU H 48 " --> pdb=" O GLN H 39 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'H' and resid 9 through 12 removed outlier: 3.571A pdb=" N VAL H 108 " --> pdb=" O ALA H 86 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA H 86 " --> pdb=" O VAL H 108 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'H' and resid 18 through 22 Processing sheet with id=AF1, first strand: chain 'J' and resid 3 through 7 removed outlier: 3.694A pdb=" N GLN J 3 " --> pdb=" O SER J 25 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N SER J 25 " --> pdb=" O GLN J 3 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N TYR J 80 " --> pdb=" O SER J 71 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER J 71 " --> pdb=" O TYR J 80 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'J' and resid 11 through 12 removed outlier: 6.480A pdb=" N MET J 34 " --> pdb=" O TYR J 50 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N TYR J 50 " --> pdb=" O MET J 34 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N TRP J 36 " --> pdb=" O VAL J 48 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N TYR J 59 " --> pdb=" O TYR J 50 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'N' and resid 9 through 12 removed outlier: 3.510A pdb=" N THR N 109 " --> pdb=" O VAL N 10 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY N 12 " --> pdb=" O THR N 109 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA N 86 " --> pdb=" O VAL N 108 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N TRP N 37 " --> pdb=" O MET N 49 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'N' and resid 9 through 12 removed outlier: 3.510A pdb=" N THR N 109 " --> pdb=" O VAL N 10 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLY N 12 " --> pdb=" O THR N 109 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ALA N 86 " --> pdb=" O VAL N 108 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N SER N 92 " --> pdb=" O VAL N 101 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'N' and resid 18 through 22 Processing sheet with id=AF6, first strand: chain 'O' and resid 3 through 7 Processing sheet with id=AF7, first strand: chain 'O' and resid 11 through 12 removed outlier: 4.061A pdb=" N SER O 49 " --> pdb=" O TRP O 36 " (cutoff:3.500A) removed outlier: 5.624A pdb=" N ARG O 38 " --> pdb=" O TRP O 47 " (cutoff:3.500A) removed outlier: 5.214A pdb=" N TRP O 47 " --> pdb=" O ARG O 38 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'I' and resid 9 through 12 removed outlier: 3.863A pdb=" N VAL I 108 " --> pdb=" O ALA I 86 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA I 86 " --> pdb=" O VAL I 108 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N GLN I 39 " --> pdb=" O LEU I 48 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N LEU I 48 " --> pdb=" O GLN I 39 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 9 through 12 removed outlier: 3.863A pdb=" N VAL I 108 " --> pdb=" O ALA I 86 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA I 86 " --> pdb=" O VAL I 108 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'I' and resid 18 through 22 Processing sheet with id=AG2, first strand: chain 'K' and resid 3 through 7 Processing sheet with id=AG3, first strand: chain 'K' and resid 11 through 12 removed outlier: 6.904A pdb=" N MET K 34 " --> pdb=" O TYR K 50 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N TYR K 50 " --> pdb=" O MET K 34 " (cutoff:3.500A) removed outlier: 6.354A pdb=" N TRP K 36 " --> pdb=" O VAL K 48 " (cutoff:3.500A) 1139 hydrogen bonds defined for protein. 3009 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: 13.76 Time building geometry restraints manager: 12.38 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.33: 7874 1.33 - 1.47: 10469 1.47 - 1.60: 11131 1.60 - 1.74: 34 1.74 - 1.88: 131 Bond restraints: 29639 Sorted by residual: bond pdb=" CA THR C1066 " pdb=" CB THR C1066 " ideal model delta sigma weight residual 1.534 1.404 0.130 2.33e-02 1.84e+03 3.11e+01 bond pdb=" CB ASN B 907 " pdb=" CG ASN B 907 " ideal model delta sigma weight residual 1.516 1.380 0.136 2.50e-02 1.60e+03 2.97e+01 bond pdb=" CA THR B1066 " pdb=" CB THR B1066 " ideal model delta sigma weight residual 1.534 1.415 0.120 2.33e-02 1.84e+03 2.65e+01 bond pdb=" CB ILE C 714 " pdb=" CG2 ILE C 714 " ideal model delta sigma weight residual 1.521 1.357 0.164 3.30e-02 9.18e+02 2.48e+01 bond pdb=" CB THR A1077 " pdb=" CG2 THR A1077 " ideal model delta sigma weight residual 1.521 1.358 0.163 3.30e-02 9.18e+02 2.43e+01 ... (remaining 29634 not shown) Histogram of bond angle deviations from ideal: 91.74 - 100.30: 42 100.30 - 108.85: 4243 108.85 - 117.40: 17175 117.40 - 125.96: 18580 125.96 - 134.51: 407 Bond angle restraints: 40447 Sorted by residual: angle pdb=" N GLY A 416 " pdb=" CA GLY A 416 " pdb=" C GLY A 416 " ideal model delta sigma weight residual 113.18 96.12 17.06 2.37e+00 1.78e-01 5.18e+01 angle pdb=" CA CYS A 649 " pdb=" CB CYS A 649 " pdb=" SG CYS A 649 " ideal model delta sigma weight residual 114.40 129.17 -14.77 2.30e+00 1.89e-01 4.12e+01 angle pdb=" CB LEU B 878 " pdb=" CG LEU B 878 " pdb=" CD2 LEU B 878 " ideal model delta sigma weight residual 110.70 91.74 18.96 3.00e+00 1.11e-01 3.99e+01 angle pdb=" C PHE C 565 " pdb=" CA PHE C 565 " pdb=" CB PHE C 565 " ideal model delta sigma weight residual 109.79 97.14 12.65 2.05e+00 2.38e-01 3.81e+01 angle pdb=" CA CYS C 538 " pdb=" CB CYS C 538 " pdb=" SG CYS C 538 " ideal model delta sigma weight residual 114.40 128.43 -14.03 2.30e+00 1.89e-01 3.72e+01 ... (remaining 40442 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.69: 16323 17.69 - 35.38: 1288 35.38 - 53.07: 262 53.07 - 70.76: 63 70.76 - 88.44: 22 Dihedral angle restraints: 17958 sinusoidal: 7026 harmonic: 10932 Sorted by residual: dihedral pdb=" CB CYS A 662 " pdb=" SG CYS A 662 " pdb=" SG CYS A 671 " pdb=" CB CYS A 671 " ideal model delta sinusoidal sigma weight residual -86.00 -8.84 -77.16 1 1.00e+01 1.00e-02 7.47e+01 dihedral pdb=" CB CYS B 662 " pdb=" SG CYS B 662 " pdb=" SG CYS B 671 " pdb=" CB CYS B 671 " ideal model delta sinusoidal sigma weight residual -86.00 -9.04 -76.96 1 1.00e+01 1.00e-02 7.43e+01 dihedral pdb=" CB CYS C 662 " pdb=" SG CYS C 662 " pdb=" SG CYS C 671 " pdb=" CB CYS C 671 " ideal model delta sinusoidal sigma weight residual -86.00 -11.98 -74.02 1 1.00e+01 1.00e-02 6.96e+01 ... (remaining 17955 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.103: 3526 0.103 - 0.206: 988 0.206 - 0.309: 147 0.309 - 0.412: 21 0.412 - 0.515: 5 Chirality restraints: 4687 Sorted by residual: chirality pdb=" CA CYS A 649 " pdb=" N CYS A 649 " pdb=" C CYS A 649 " pdb=" CB CYS A 649 " both_signs ideal model delta sigma weight residual False 2.51 2.00 0.52 2.00e-01 2.50e+01 6.63e+00 chirality pdb=" CB VAL C1094 " pdb=" CA VAL C1094 " pdb=" CG1 VAL C1094 " pdb=" CG2 VAL C1094 " both_signs ideal model delta sigma weight residual False -2.63 -2.18 -0.45 2.00e-01 2.50e+01 5.13e+00 chirality pdb=" CB VAL B1094 " pdb=" CA VAL B1094 " pdb=" CG1 VAL B1094 " pdb=" CG2 VAL B1094 " both_signs ideal model delta sigma weight residual False -2.63 -2.18 -0.45 2.00e-01 2.50e+01 4.99e+00 ... (remaining 4684 not shown) Planarity restraints: 5188 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG J 67 " -0.074 9.50e-02 1.11e+02 5.93e-02 3.09e+01 pdb=" NE ARG J 67 " 0.036 2.00e-02 2.50e+03 pdb=" CZ ARG J 67 " -0.094 2.00e-02 2.50e+03 pdb=" NH1 ARG J 67 " 0.032 2.00e-02 2.50e+03 pdb=" NH2 ARG J 67 " 0.029 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP O 115 " -0.021 2.00e-02 2.50e+03 3.08e-02 2.37e+01 pdb=" CG TRP O 115 " 0.079 2.00e-02 2.50e+03 pdb=" CD1 TRP O 115 " -0.050 2.00e-02 2.50e+03 pdb=" CD2 TRP O 115 " -0.009 2.00e-02 2.50e+03 pdb=" NE1 TRP O 115 " 0.011 2.00e-02 2.50e+03 pdb=" CE2 TRP O 115 " 0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP O 115 " -0.008 2.00e-02 2.50e+03 pdb=" CZ2 TRP O 115 " 0.004 2.00e-02 2.50e+03 pdb=" CZ3 TRP O 115 " -0.006 2.00e-02 2.50e+03 pdb=" CH2 TRP O 115 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 374 " 0.049 2.00e-02 2.50e+03 3.68e-02 2.36e+01 pdb=" CG PHE B 374 " -0.080 2.00e-02 2.50e+03 pdb=" CD1 PHE B 374 " -0.007 2.00e-02 2.50e+03 pdb=" CD2 PHE B 374 " 0.010 2.00e-02 2.50e+03 pdb=" CE1 PHE B 374 " 0.013 2.00e-02 2.50e+03 pdb=" CE2 PHE B 374 " -0.002 2.00e-02 2.50e+03 pdb=" CZ PHE B 374 " 0.017 2.00e-02 2.50e+03 ... (remaining 5185 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.60: 716 2.60 - 3.18: 26798 3.18 - 3.75: 41826 3.75 - 4.33: 55046 4.33 - 4.90: 94985 Nonbonded interactions: 219371 Sorted by model distance: nonbonded pdb=" OG SER O 7 " pdb=" OG SER O 21 " model vdw 2.028 2.440 nonbonded pdb=" O LYS C 440 " pdb=" OH TYR I 32 " model vdw 2.032 2.440 nonbonded pdb=" OD2 ASP B 737 " pdb=" ND2 ASN A 317 " model vdw 2.036 2.520 nonbonded pdb=" NH1 ARG N 63 " pdb=" O GLY N 79 " model vdw 2.051 2.520 nonbonded pdb=" ND2 ASN A1134 " pdb=" O7 NAG A1308 " model vdw 2.053 2.520 ... (remaining 219366 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and (resid 27 through 1146 or resid 1301 through 1312)) selection = chain 'C' } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'N' } ncs_group { reference = chain 'J' selection = chain 'K' selection = chain 'O' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 7.480 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: 0.040 Extract box with map and model: 28.950 Check model and map are aligned: 0.390 Set scattering table: 0.240 Process input model: 78.540 Find NCS groups from input model: 1.940 Set up NCS constraints: 0.230 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.970 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 120.790 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7945 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 : 0.026 0.195 29639 Z= 1.721 Angle : 1.685 18.957 40447 Z= 0.923 Chirality : 0.095 0.515 4687 Planarity : 0.009 0.114 5188 Dihedral : 13.427 88.444 10827 Min Nonbonded Distance : 2.028 Molprobity Statistics. All-atom Clashscore : 19.40 Ramachandran Plot: Outliers : 0.62 % Allowed : 5.33 % Favored : 94.05 % Rotamer: Outliers : 1.33 % Allowed : 9.18 % Favored : 89.49 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.56 (0.12), residues: 3717 helix: 0.08 (0.20), residues: 634 sheet: -1.46 (0.14), residues: 987 loop : -2.47 (0.11), residues: 2096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.079 0.007 TRP O 115 HIS 0.025 0.005 HIS C1048 PHE 0.080 0.008 PHE B 374 TYR 0.059 0.005 TYR B 674 ARG 0.095 0.003 ARG J 67 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 297 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 257 time to evaluate : 3.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 104 TRP cc_start: 0.7039 (m-90) cc_final: 0.6770 (m-90) REVERT: C 191 GLU cc_start: 0.8540 (mt-10) cc_final: 0.8135 (mt-10) REVERT: C 202 LYS cc_start: 0.7904 (mmmt) cc_final: 0.7447 (mmtp) REVERT: C 357 ARG cc_start: 0.8598 (ttt-90) cc_final: 0.8354 (tpt-90) REVERT: B 129 LYS cc_start: 0.8534 (mmtt) cc_final: 0.7965 (pttp) REVERT: B 170 TYR cc_start: 0.8236 (t80) cc_final: 0.7851 (t80) REVERT: B 190 ARG cc_start: 0.7728 (mtt-85) cc_final: 0.7101 (mtt90) REVERT: B 202 LYS cc_start: 0.7885 (mttp) cc_final: 0.7327 (mppt) REVERT: B 265 TYR cc_start: 0.6795 (p90) cc_final: 0.6338 (p90) REVERT: B 347 PHE cc_start: 0.8838 (OUTLIER) cc_final: 0.7592 (m-80) REVERT: B 440 LYS cc_start: 0.7241 (ttpp) cc_final: 0.6836 (tmtt) REVERT: B 1138 TYR cc_start: 0.7574 (m-80) cc_final: 0.7260 (m-80) REVERT: A 105 ILE cc_start: 0.7534 (pt) cc_final: 0.6705 (pt) REVERT: A 239 GLN cc_start: 0.7349 (mp10) cc_final: 0.6352 (mp10) REVERT: A 532 ASN cc_start: 0.9112 (t0) cc_final: 0.8782 (t0) REVERT: A 725 GLU cc_start: 0.7935 (tt0) cc_final: 0.7701 (tt0) REVERT: A 1005 GLN cc_start: 0.8823 (tp-100) cc_final: 0.8292 (tp40) REVERT: H 98 THR cc_start: 0.5261 (m) cc_final: 0.4958 (p) REVERT: J 83 MET cc_start: -0.4471 (mmt) cc_final: -0.4674 (mmm) REVERT: N 108 VAL cc_start: 0.8133 (t) cc_final: 0.7362 (t) REVERT: O 22 CYS cc_start: 0.5603 (t) cc_final: 0.4640 (t) REVERT: O 38 ARG cc_start: 0.4172 (ptt180) cc_final: 0.3747 (ttm170) REVERT: O 67 ARG cc_start: 0.6837 (mtm180) cc_final: 0.6348 (mtm-85) REVERT: K 45 LEU cc_start: 0.4778 (OUTLIER) cc_final: 0.4461 (mm) outliers start: 40 outliers final: 13 residues processed: 292 average time/residue: 0.4310 time to fit residues: 198.5827 Evaluate side-chains 204 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 189 time to evaluate : 3.048 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 886 TRP Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 886 TRP Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain K residue 45 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 316 optimal weight: 9.9990 chunk 284 optimal weight: 0.6980 chunk 157 optimal weight: 4.9990 chunk 97 optimal weight: 0.8980 chunk 191 optimal weight: 0.6980 chunk 151 optimal weight: 0.9980 chunk 293 optimal weight: 0.9990 chunk 113 optimal weight: 0.9990 chunk 178 optimal weight: 0.6980 chunk 218 optimal weight: 0.9990 chunk 340 optimal weight: 0.9990 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 354 ASN ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 505 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 657 ASN C 755 GLN C1098 ASN B 188 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 657 ASN B 755 GLN B 762 GLN ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1134 ASN A 165 ASN A 234 ASN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 370 ASN A 437 ASN A 505 HIS A 540 ASN A 657 ASN A 801 ASN A 965 GLN ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 ASN H 39 GLN N 39 GLN O 74 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7767 moved from start: 0.1832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 29639 Z= 0.239 Angle : 0.668 11.414 40447 Z= 0.351 Chirality : 0.047 0.244 4687 Planarity : 0.005 0.062 5188 Dihedral : 6.923 54.725 4849 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 9.72 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.11 % Favored : 94.73 % Rotamer: Outliers : 2.33 % Allowed : 12.24 % Favored : 85.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.64 (0.13), residues: 3717 helix: 1.32 (0.21), residues: 635 sheet: -0.92 (0.14), residues: 1089 loop : -2.05 (0.12), residues: 1993 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 353 HIS 0.004 0.001 HIS B1088 PHE 0.019 0.002 PHE A 238 TYR 0.019 0.002 TYR B 200 ARG 0.004 0.000 ARG C 102 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 328 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 258 time to evaluate : 3.070 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 88 ASP cc_start: 0.9064 (t0) cc_final: 0.8678 (t70) REVERT: C 202 LYS cc_start: 0.7541 (mmmt) cc_final: 0.7082 (mmtp) REVERT: C 357 ARG cc_start: 0.8591 (ttt-90) cc_final: 0.8362 (tpt-90) REVERT: C 617 CYS cc_start: 0.6766 (OUTLIER) cc_final: 0.6388 (m) REVERT: C 957 GLN cc_start: 0.7732 (tm-30) cc_final: 0.7518 (tm-30) REVERT: C 960 ASN cc_start: 0.8458 (t0) cc_final: 0.8131 (t0) REVERT: C 1005 GLN cc_start: 0.8883 (tp-100) cc_final: 0.8633 (tp40) REVERT: C 1094 VAL cc_start: 0.8607 (OUTLIER) cc_final: 0.8236 (m) REVERT: B 129 LYS cc_start: 0.8452 (mmtt) cc_final: 0.7979 (pttp) REVERT: B 170 TYR cc_start: 0.8197 (t80) cc_final: 0.7951 (t80) REVERT: B 190 ARG cc_start: 0.7827 (mtt-85) cc_final: 0.7266 (mtt90) REVERT: B 202 LYS cc_start: 0.7974 (mttp) cc_final: 0.7756 (mttp) REVERT: B 226 LEU cc_start: 0.7583 (tp) cc_final: 0.7363 (tt) REVERT: B 378 LYS cc_start: 0.7691 (ptpp) cc_final: 0.7473 (ptmt) REVERT: B 399 SER cc_start: 0.8591 (OUTLIER) cc_final: 0.8058 (t) REVERT: B 440 LYS cc_start: 0.6996 (ttpp) cc_final: 0.6524 (tmtt) REVERT: B 1017 GLU cc_start: 0.8477 (tp30) cc_final: 0.8090 (tm-30) REVERT: B 1094 VAL cc_start: 0.8906 (OUTLIER) cc_final: 0.8581 (m) REVERT: B 1135 ASN cc_start: 0.8640 (t0) cc_final: 0.8148 (t0) REVERT: B 1138 TYR cc_start: 0.7583 (m-80) cc_final: 0.7209 (m-80) REVERT: A 88 ASP cc_start: 0.8512 (t0) cc_final: 0.8133 (m-30) REVERT: A 105 ILE cc_start: 0.7240 (pt) cc_final: 0.7012 (pt) REVERT: A 239 GLN cc_start: 0.6840 (mp10) cc_final: 0.6559 (mp10) REVERT: A 957 GLN cc_start: 0.8449 (tt0) cc_final: 0.8157 (tm-30) REVERT: A 1005 GLN cc_start: 0.8406 (tp-100) cc_final: 0.8136 (tp40) REVERT: N 49 MET cc_start: 0.6529 (mmm) cc_final: 0.6107 (mmp) REVERT: O 22 CYS cc_start: 0.5225 (t) cc_final: 0.4607 (t) REVERT: O 67 ARG cc_start: 0.6919 (mtm180) cc_final: 0.6289 (mtm-85) REVERT: O 78 PHE cc_start: 0.7500 (m-10) cc_final: 0.7292 (m-10) REVERT: O 84 ASN cc_start: 0.8559 (OUTLIER) cc_final: 0.8190 (p0) REVERT: O 98 ARG cc_start: 0.7175 (tmm160) cc_final: 0.6717 (tmt170) REVERT: K 34 MET cc_start: 0.6142 (pmm) cc_final: 0.5671 (pmm) outliers start: 70 outliers final: 32 residues processed: 314 average time/residue: 0.3794 time to fit residues: 197.1891 Evaluate side-chains 248 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 211 time to evaluate : 2.998 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 333 THR Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 886 TRP Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1094 VAL Chi-restraints excluded: chain C residue 1098 ASN Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 886 TRP Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain H residue 23 THR Chi-restraints excluded: chain N residue 77 ILE Chi-restraints excluded: chain O residue 84 ASN Chi-restraints excluded: chain O residue 104 TYR Chi-restraints excluded: chain I residue 99 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 189 optimal weight: 2.9990 chunk 105 optimal weight: 0.0020 chunk 283 optimal weight: 0.9980 chunk 231 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 chunk 341 optimal weight: 0.0170 chunk 368 optimal weight: 20.0000 chunk 303 optimal weight: 0.5980 chunk 338 optimal weight: 8.9990 chunk 116 optimal weight: 4.9990 chunk 273 optimal weight: 0.6980 overall best weight: 0.4626 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 505 HIS C1098 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 762 GLN ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1074 ASN ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 39 GLN N 55 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7740 moved from start: 0.2458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 29639 Z= 0.169 Angle : 0.587 15.423 40447 Z= 0.305 Chirality : 0.045 0.335 4687 Planarity : 0.004 0.054 5188 Dihedral : 5.957 57.622 4844 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 7.82 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.00 % Favored : 94.83 % Rotamer: Outliers : 2.63 % Allowed : 14.50 % Favored : 82.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.00 (0.13), residues: 3717 helix: 1.90 (0.21), residues: 645 sheet: -0.46 (0.15), residues: 1089 loop : -1.72 (0.13), residues: 1983 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP A 64 HIS 0.004 0.001 HIS C 69 PHE 0.018 0.001 PHE B 194 TYR 0.021 0.001 TYR N 93 ARG 0.006 0.000 ARG B 498 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 329 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 250 time to evaluate : 3.157 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: C 88 ASP cc_start: 0.9037 (t0) cc_final: 0.8695 (t70) REVERT: C 202 LYS cc_start: 0.7587 (OUTLIER) cc_final: 0.7139 (mmtp) REVERT: C 405 ASN cc_start: 0.8479 (OUTLIER) cc_final: 0.7951 (p0) REVERT: C 578 ASP cc_start: 0.8666 (OUTLIER) cc_final: 0.8448 (t0) REVERT: C 617 CYS cc_start: 0.6684 (OUTLIER) cc_final: 0.6410 (m) REVERT: C 957 GLN cc_start: 0.7815 (tm-30) cc_final: 0.7602 (tm-30) REVERT: C 960 ASN cc_start: 0.8416 (t0) cc_final: 0.8098 (t0) REVERT: C 1029 MET cc_start: 0.8827 (tpp) cc_final: 0.8498 (ttm) REVERT: B 88 ASP cc_start: 0.7751 (m-30) cc_final: 0.7391 (t0) REVERT: B 190 ARG cc_start: 0.7767 (mtt-85) cc_final: 0.7140 (mtt90) REVERT: B 202 LYS cc_start: 0.8056 (mttp) cc_final: 0.7332 (mppt) REVERT: B 226 LEU cc_start: 0.7409 (tp) cc_final: 0.7196 (tt) REVERT: B 378 LYS cc_start: 0.7713 (ptpp) cc_final: 0.7504 (ptmt) REVERT: B 440 LYS cc_start: 0.6832 (ttpp) cc_final: 0.6574 (tttm) REVERT: B 460 ASN cc_start: 0.7600 (m-40) cc_final: 0.7161 (m-40) REVERT: B 493 GLN cc_start: 0.7786 (pt0) cc_final: 0.7449 (pt0) REVERT: B 498 ARG cc_start: 0.8960 (OUTLIER) cc_final: 0.8679 (tpp80) REVERT: B 731 MET cc_start: 0.8973 (ptm) cc_final: 0.8742 (ptp) REVERT: B 902 MET cc_start: 0.8650 (tpt) cc_final: 0.8267 (tpt) REVERT: B 964 LYS cc_start: 0.8933 (tptt) cc_final: 0.8692 (tptt) REVERT: B 1017 GLU cc_start: 0.8483 (tp30) cc_final: 0.8084 (tm-30) REVERT: B 1135 ASN cc_start: 0.8644 (t0) cc_final: 0.8180 (t0) REVERT: B 1138 TYR cc_start: 0.7496 (m-80) cc_final: 0.7221 (m-80) REVERT: A 88 ASP cc_start: 0.8488 (t0) cc_final: 0.8056 (m-30) REVERT: A 957 GLN cc_start: 0.8392 (tt0) cc_final: 0.8115 (tm-30) REVERT: A 1096 VAL cc_start: 0.8924 (OUTLIER) cc_final: 0.8621 (p) REVERT: O 22 CYS cc_start: 0.5055 (t) cc_final: 0.4440 (t) REVERT: O 67 ARG cc_start: 0.7229 (mtm180) cc_final: 0.6947 (mtm180) REVERT: O 78 PHE cc_start: 0.7440 (m-10) cc_final: 0.7162 (m-10) REVERT: O 87 ARG cc_start: 0.8149 (mpt90) cc_final: 0.7860 (mpt90) REVERT: O 115 TRP cc_start: 0.5593 (m100) cc_final: 0.5320 (m100) REVERT: K 34 MET cc_start: 0.6109 (pmm) cc_final: 0.5711 (pmm) REVERT: K 35 ASN cc_start: 0.0115 (OUTLIER) cc_final: -0.0158 (p0) outliers start: 79 outliers final: 37 residues processed: 316 average time/residue: 0.3700 time to fit residues: 193.7699 Evaluate side-chains 254 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 210 time to evaluate : 2.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 886 TRP Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 498 ARG Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain N residue 77 ILE Chi-restraints excluded: chain K residue 35 ASN Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 337 optimal weight: 8.9990 chunk 256 optimal weight: 0.0980 chunk 177 optimal weight: 0.9990 chunk 37 optimal weight: 20.0000 chunk 162 optimal weight: 4.9990 chunk 229 optimal weight: 1.9990 chunk 342 optimal weight: 9.9990 chunk 362 optimal weight: 20.0000 chunk 178 optimal weight: 1.9990 chunk 324 optimal weight: 3.9990 chunk 97 optimal weight: 2.9990 overall best weight: 1.6188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN C1134 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 603 ASN ** B 801 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1074 ASN ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 82 GLN N 41 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7828 moved from start: 0.2547 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 29639 Z= 0.300 Angle : 0.622 17.257 40447 Z= 0.323 Chirality : 0.046 0.354 4687 Planarity : 0.004 0.049 5188 Dihedral : 5.747 57.306 4837 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 8.74 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.49 % Favored : 94.35 % Rotamer: Outliers : 3.86 % Allowed : 14.84 % Favored : 81.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.13), residues: 3717 helix: 1.91 (0.21), residues: 635 sheet: -0.26 (0.15), residues: 1082 loop : -1.64 (0.13), residues: 2000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 353 HIS 0.006 0.001 HIS A1064 PHE 0.023 0.002 PHE C 168 TYR 0.023 0.001 TYR A1067 ARG 0.004 0.000 ARG B 452 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 335 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 219 time to evaluate : 3.033 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 88 ASP cc_start: 0.9157 (t0) cc_final: 0.8953 (t70) REVERT: C 202 LYS cc_start: 0.7791 (OUTLIER) cc_final: 0.7222 (mmtp) REVERT: C 238 PHE cc_start: 0.6505 (OUTLIER) cc_final: 0.6258 (p90) REVERT: C 641 ASN cc_start: 0.7297 (OUTLIER) cc_final: 0.6848 (m110) REVERT: C 957 GLN cc_start: 0.7887 (tm-30) cc_final: 0.7656 (tm-30) REVERT: C 960 ASN cc_start: 0.8436 (t0) cc_final: 0.8058 (t0) REVERT: C 1017 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8210 (tm-30) REVERT: C 1029 MET cc_start: 0.8838 (tpp) cc_final: 0.8503 (ttm) REVERT: B 88 ASP cc_start: 0.7835 (m-30) cc_final: 0.7505 (t0) REVERT: B 170 TYR cc_start: 0.8103 (t80) cc_final: 0.7736 (t80) REVERT: B 190 ARG cc_start: 0.7826 (mtt-85) cc_final: 0.7363 (mtt90) REVERT: B 202 LYS cc_start: 0.8141 (mttp) cc_final: 0.7415 (mppt) REVERT: B 226 LEU cc_start: 0.7433 (tp) cc_final: 0.7217 (tt) REVERT: B 349 SER cc_start: 0.7876 (OUTLIER) cc_final: 0.7581 (m) REVERT: B 378 LYS cc_start: 0.7780 (ptpp) cc_final: 0.7548 (ptmt) REVERT: B 399 SER cc_start: 0.8542 (OUTLIER) cc_final: 0.8099 (t) REVERT: B 440 LYS cc_start: 0.6887 (ttpp) cc_final: 0.6460 (tmtt) REVERT: B 460 ASN cc_start: 0.7573 (m-40) cc_final: 0.7161 (m-40) REVERT: B 493 GLN cc_start: 0.7760 (pt0) cc_final: 0.7428 (pt0) REVERT: B 498 ARG cc_start: 0.8892 (OUTLIER) cc_final: 0.8646 (tpp80) REVERT: B 964 LYS cc_start: 0.9021 (tptt) cc_final: 0.8774 (tptt) REVERT: B 1017 GLU cc_start: 0.8448 (tp30) cc_final: 0.8010 (tm-30) REVERT: B 1094 VAL cc_start: 0.8981 (OUTLIER) cc_final: 0.8626 (m) REVERT: B 1138 TYR cc_start: 0.7560 (m-80) cc_final: 0.7236 (m-80) REVERT: A 88 ASP cc_start: 0.8474 (t0) cc_final: 0.8037 (m-30) REVERT: A 957 GLN cc_start: 0.8482 (tt0) cc_final: 0.8170 (tm-30) REVERT: A 992 GLN cc_start: 0.9349 (OUTLIER) cc_final: 0.9142 (mm110) REVERT: A 1005 GLN cc_start: 0.8435 (tp-100) cc_final: 0.8140 (tp40) REVERT: A 1096 VAL cc_start: 0.9128 (OUTLIER) cc_final: 0.8888 (p) REVERT: N 49 MET cc_start: 0.7052 (mmm) cc_final: 0.6504 (mmp) REVERT: O 22 CYS cc_start: 0.5072 (t) cc_final: 0.4364 (t) REVERT: O 67 ARG cc_start: 0.7265 (mtm180) cc_final: 0.6915 (mtm-85) REVERT: O 78 PHE cc_start: 0.7456 (m-10) cc_final: 0.7151 (m-10) REVERT: O 84 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8016 (p0) REVERT: O 87 ARG cc_start: 0.8117 (mpt90) cc_final: 0.7664 (mpt90) REVERT: K 34 MET cc_start: 0.6152 (pmm) cc_final: 0.5882 (pmm) outliers start: 116 outliers final: 69 residues processed: 314 average time/residue: 0.3673 time to fit residues: 190.3746 Evaluate side-chains 287 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 208 time to evaluate : 2.986 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 233 ILE Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 711 SER Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 881 THR Chi-restraints excluded: chain C residue 886 TRP Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 498 ARG Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 886 TRP Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 881 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 992 GLN Chi-restraints excluded: chain A residue 1030 SER Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1097 SER Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain N residue 25 THR Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain O residue 5 VAL Chi-restraints excluded: chain O residue 84 ASN Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 123 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 301 optimal weight: 0.9980 chunk 205 optimal weight: 1.9990 chunk 5 optimal weight: 4.9990 chunk 269 optimal weight: 2.9990 chunk 149 optimal weight: 0.9980 chunk 309 optimal weight: 9.9990 chunk 250 optimal weight: 3.9990 chunk 0 optimal weight: 8.9990 chunk 185 optimal weight: 3.9990 chunk 325 optimal weight: 9.9990 chunk 91 optimal weight: 2.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 354 ASN ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 439 ASN ** B 801 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1134 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 41 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7859 moved from start: 0.2705 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 29639 Z= 0.354 Angle : 0.639 16.755 40447 Z= 0.333 Chirality : 0.047 0.422 4687 Planarity : 0.004 0.048 5188 Dihedral : 5.775 58.908 4836 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.57 % Favored : 94.27 % Rotamer: Outliers : 4.19 % Allowed : 15.77 % Favored : 80.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -0.82 (0.13), residues: 3717 helix: 1.80 (0.21), residues: 635 sheet: -0.15 (0.16), residues: 1019 loop : -1.56 (0.12), residues: 2063 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP B 436 HIS 0.005 0.001 HIS A1064 PHE 0.019 0.002 PHE C 92 TYR 0.025 0.002 TYR A1067 ARG 0.009 0.001 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 337 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 211 time to evaluate : 3.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 201 PHE cc_start: 0.7950 (t80) cc_final: 0.7731 (t80) REVERT: C 202 LYS cc_start: 0.7848 (OUTLIER) cc_final: 0.7282 (mmtp) REVERT: C 238 PHE cc_start: 0.6551 (OUTLIER) cc_final: 0.6263 (p90) REVERT: C 405 ASN cc_start: 0.8556 (OUTLIER) cc_final: 0.7938 (p0) REVERT: C 957 GLN cc_start: 0.7874 (tm-30) cc_final: 0.7629 (tm-30) REVERT: C 960 ASN cc_start: 0.8443 (t0) cc_final: 0.8037 (t0) REVERT: C 1017 GLU cc_start: 0.8495 (tm-30) cc_final: 0.8278 (tm-30) REVERT: C 1029 MET cc_start: 0.8853 (tpp) cc_final: 0.8521 (ttm) REVERT: B 88 ASP cc_start: 0.7872 (m-30) cc_final: 0.7634 (t0) REVERT: B 190 ARG cc_start: 0.7819 (mtt-85) cc_final: 0.7353 (mtt90) REVERT: B 202 LYS cc_start: 0.8193 (mttp) cc_final: 0.7466 (mppt) REVERT: B 226 LEU cc_start: 0.7571 (tp) cc_final: 0.7348 (tt) REVERT: B 349 SER cc_start: 0.8204 (OUTLIER) cc_final: 0.7841 (m) REVERT: B 378 LYS cc_start: 0.7735 (ptpp) cc_final: 0.7471 (ptmt) REVERT: B 399 SER cc_start: 0.8517 (OUTLIER) cc_final: 0.8086 (t) REVERT: B 440 LYS cc_start: 0.6960 (ttpp) cc_final: 0.6494 (tmtt) REVERT: B 460 ASN cc_start: 0.7521 (m-40) cc_final: 0.7125 (m-40) REVERT: B 493 GLN cc_start: 0.7736 (pt0) cc_final: 0.7412 (pt0) REVERT: B 1017 GLU cc_start: 0.8443 (tp30) cc_final: 0.8027 (tm-30) REVERT: B 1094 VAL cc_start: 0.9040 (OUTLIER) cc_final: 0.8696 (m) REVERT: B 1138 TYR cc_start: 0.7624 (m-80) cc_final: 0.7238 (m-80) REVERT: A 725 GLU cc_start: 0.7744 (tt0) cc_final: 0.7516 (tt0) REVERT: A 957 GLN cc_start: 0.8490 (tt0) cc_final: 0.8153 (tm-30) REVERT: A 992 GLN cc_start: 0.9357 (OUTLIER) cc_final: 0.9134 (mm110) REVERT: A 1005 GLN cc_start: 0.8461 (tp-100) cc_final: 0.8158 (tp40) REVERT: A 1096 VAL cc_start: 0.9173 (OUTLIER) cc_final: 0.8875 (m) REVERT: N 44 LYS cc_start: 0.8281 (OUTLIER) cc_final: 0.8070 (tppt) REVERT: N 50 ILE cc_start: 0.6390 (OUTLIER) cc_final: 0.5990 (tp) REVERT: O 22 CYS cc_start: 0.4648 (t) cc_final: 0.4098 (t) REVERT: O 84 ASN cc_start: 0.8573 (OUTLIER) cc_final: 0.8305 (p0) REVERT: K 34 MET cc_start: 0.6352 (pmm) cc_final: 0.6119 (pmm) outliers start: 126 outliers final: 80 residues processed: 318 average time/residue: 0.3764 time to fit residues: 197.7615 Evaluate side-chains 292 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 201 time to evaluate : 3.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 711 SER Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 881 THR Chi-restraints excluded: chain C residue 886 TRP Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 977 LEU Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 719 THR Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 778 THR Chi-restraints excluded: chain B residue 886 TRP Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 980 ILE Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain B residue 1122 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 778 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 881 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 992 GLN Chi-restraints excluded: chain A residue 1060 VAL Chi-restraints excluded: chain A residue 1094 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1097 SER Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain O residue 5 VAL Chi-restraints excluded: chain O residue 84 ASN Chi-restraints excluded: chain I residue 29 VAL Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 121 optimal weight: 0.6980 chunk 326 optimal weight: 40.0000 chunk 71 optimal weight: 0.0020 chunk 212 optimal weight: 6.9990 chunk 89 optimal weight: 0.9980 chunk 362 optimal weight: 10.0000 chunk 301 optimal weight: 0.4980 chunk 167 optimal weight: 3.9990 chunk 30 optimal weight: 9.9990 chunk 120 optimal weight: 10.0000 chunk 190 optimal weight: 0.9980 overall best weight: 0.6388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 762 GLN ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1134 ASN N 41 HIS N 55 ASN N 81 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.3082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.046 29639 Z= 0.167 Angle : 0.549 15.146 40447 Z= 0.285 Chirality : 0.044 0.319 4687 Planarity : 0.004 0.052 5188 Dihedral : 5.215 55.772 4836 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.06 % Favored : 94.81 % Rotamer: Outliers : 3.26 % Allowed : 17.33 % Favored : 79.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.13), residues: 3717 helix: 2.19 (0.21), residues: 634 sheet: 0.06 (0.16), residues: 1014 loop : -1.41 (0.13), residues: 2069 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 353 HIS 0.004 0.001 HIS A1088 PHE 0.019 0.001 PHE A 541 TYR 0.024 0.001 TYR N 93 ARG 0.007 0.000 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 326 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 228 time to evaluate : 4.099 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 88 ASP cc_start: 0.9112 (t0) cc_final: 0.8816 (t70) REVERT: C 202 LYS cc_start: 0.7841 (OUTLIER) cc_final: 0.7301 (mmtp) REVERT: C 238 PHE cc_start: 0.6445 (OUTLIER) cc_final: 0.6242 (p90) REVERT: C 405 ASN cc_start: 0.8508 (OUTLIER) cc_final: 0.7934 (p0) REVERT: C 740 MET cc_start: 0.8679 (tpp) cc_final: 0.8473 (tpp) REVERT: C 957 GLN cc_start: 0.7809 (tm-30) cc_final: 0.7563 (tm-30) REVERT: C 960 ASN cc_start: 0.8349 (t0) cc_final: 0.7925 (t0) REVERT: C 1017 GLU cc_start: 0.8469 (tm-30) cc_final: 0.8229 (tm-30) REVERT: C 1029 MET cc_start: 0.8794 (tpp) cc_final: 0.8539 (ttm) REVERT: B 88 ASP cc_start: 0.7811 (m-30) cc_final: 0.7412 (t0) REVERT: B 170 TYR cc_start: 0.7973 (t80) cc_final: 0.7731 (t80) REVERT: B 190 ARG cc_start: 0.7758 (mtt-85) cc_final: 0.7151 (mtt90) REVERT: B 202 LYS cc_start: 0.8152 (mttp) cc_final: 0.7364 (mppt) REVERT: B 226 LEU cc_start: 0.7550 (tp) cc_final: 0.7330 (tt) REVERT: B 298 GLU cc_start: 0.8477 (tt0) cc_final: 0.8043 (tp30) REVERT: B 349 SER cc_start: 0.8033 (OUTLIER) cc_final: 0.7667 (m) REVERT: B 378 LYS cc_start: 0.7719 (ptpp) cc_final: 0.7484 (ptmt) REVERT: B 399 SER cc_start: 0.8476 (OUTLIER) cc_final: 0.8063 (t) REVERT: B 440 LYS cc_start: 0.6852 (ttpp) cc_final: 0.6389 (tmtt) REVERT: B 460 ASN cc_start: 0.7548 (m-40) cc_final: 0.6871 (m-40) REVERT: B 493 GLN cc_start: 0.7926 (pt0) cc_final: 0.7601 (pt0) REVERT: B 904 TYR cc_start: 0.7961 (OUTLIER) cc_final: 0.7069 (m-10) REVERT: B 1017 GLU cc_start: 0.8430 (tp30) cc_final: 0.8064 (tm-30) REVERT: B 1138 TYR cc_start: 0.7641 (m-80) cc_final: 0.7291 (m-80) REVERT: A 88 ASP cc_start: 0.8370 (t0) cc_final: 0.8048 (m-30) REVERT: A 957 GLN cc_start: 0.8419 (tt0) cc_final: 0.8080 (tm-30) REVERT: A 992 GLN cc_start: 0.9327 (OUTLIER) cc_final: 0.9105 (mm110) REVERT: A 1096 VAL cc_start: 0.8999 (OUTLIER) cc_final: 0.8759 (m) REVERT: N 44 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.8077 (tppt) REVERT: N 48 LEU cc_start: 0.7067 (OUTLIER) cc_final: 0.6604 (tp) REVERT: N 49 MET cc_start: 0.7115 (mmm) cc_final: 0.6092 (mmp) REVERT: N 50 ILE cc_start: 0.6756 (mm) cc_final: 0.6150 (tp) REVERT: N 52 ASP cc_start: 0.6130 (m-30) cc_final: 0.5697 (m-30) REVERT: O 78 PHE cc_start: 0.7553 (m-80) cc_final: 0.7304 (m-10) REVERT: K 34 MET cc_start: 0.6327 (pmm) cc_final: 0.6054 (pmm) outliers start: 98 outliers final: 57 residues processed: 307 average time/residue: 0.3756 time to fit residues: 191.5009 Evaluate side-chains 287 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 220 time to evaluate : 3.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 663 ASP Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 349 SER Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 904 TYR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 382 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 992 GLN Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain N residue 44 LYS Chi-restraints excluded: chain N residue 48 LEU Chi-restraints excluded: chain N residue 81 GLN Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain O residue 5 VAL Chi-restraints excluded: chain I residue 29 VAL Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 123 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 349 optimal weight: 9.9990 chunk 40 optimal weight: 0.1980 chunk 206 optimal weight: 2.9990 chunk 264 optimal weight: 1.9990 chunk 205 optimal weight: 2.9990 chunk 305 optimal weight: 0.9980 chunk 202 optimal weight: 0.0670 chunk 361 optimal weight: 40.0000 chunk 226 optimal weight: 0.9980 chunk 220 optimal weight: 0.1980 chunk 166 optimal weight: 0.8980 overall best weight: 0.4718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 81 ASN ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1134 ASN N 41 HIS N 55 ASN N 81 GLN I 55 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7772 moved from start: 0.3249 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 29639 Z= 0.155 Angle : 0.550 20.528 40447 Z= 0.284 Chirality : 0.044 0.387 4687 Planarity : 0.004 0.049 5188 Dihedral : 4.941 54.385 4834 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.08 % Favored : 94.78 % Rotamer: Outliers : 2.99 % Allowed : 17.96 % Favored : 79.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.14), residues: 3717 helix: 2.41 (0.21), residues: 627 sheet: 0.18 (0.16), residues: 1019 loop : -1.29 (0.13), residues: 2071 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 886 HIS 0.004 0.000 HIS C 69 PHE 0.023 0.001 PHE C 201 TYR 0.023 0.001 TYR K 80 ARG 0.006 0.000 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 312 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 222 time to evaluate : 3.355 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 88 ASP cc_start: 0.9085 (t0) cc_final: 0.8872 (t70) REVERT: C 202 LYS cc_start: 0.7806 (OUTLIER) cc_final: 0.7124 (mttp) REVERT: C 238 PHE cc_start: 0.6509 (OUTLIER) cc_final: 0.6265 (p90) REVERT: C 386 LYS cc_start: 0.9129 (mmmt) cc_final: 0.8927 (pttp) REVERT: C 405 ASN cc_start: 0.8508 (OUTLIER) cc_final: 0.7935 (p0) REVERT: C 465 GLU cc_start: 0.7144 (OUTLIER) cc_final: 0.6798 (pt0) REVERT: C 957 GLN cc_start: 0.7801 (tm-30) cc_final: 0.7560 (tm-30) REVERT: C 960 ASN cc_start: 0.8356 (t0) cc_final: 0.7923 (t0) REVERT: C 1005 GLN cc_start: 0.8654 (tp40) cc_final: 0.8451 (tp40) REVERT: C 1017 GLU cc_start: 0.8449 (tm-30) cc_final: 0.8205 (tm-30) REVERT: C 1029 MET cc_start: 0.8701 (tpp) cc_final: 0.8440 (ttm) REVERT: B 88 ASP cc_start: 0.7825 (m-30) cc_final: 0.7514 (t0) REVERT: B 129 LYS cc_start: 0.8495 (mmtt) cc_final: 0.8293 (mmtt) REVERT: B 190 ARG cc_start: 0.7855 (mtt-85) cc_final: 0.7463 (mtt90) REVERT: B 202 LYS cc_start: 0.8127 (mttp) cc_final: 0.7323 (mppt) REVERT: B 226 LEU cc_start: 0.7437 (tp) cc_final: 0.7215 (tt) REVERT: B 298 GLU cc_start: 0.8483 (tt0) cc_final: 0.8049 (tp30) REVERT: B 349 SER cc_start: 0.7971 (m) cc_final: 0.7594 (m) REVERT: B 378 LYS cc_start: 0.7737 (ptpp) cc_final: 0.7489 (ptmt) REVERT: B 383 SER cc_start: 0.8131 (m) cc_final: 0.7671 (p) REVERT: B 403 ARG cc_start: 0.8495 (ttm-80) cc_final: 0.8165 (ttm-80) REVERT: B 440 LYS cc_start: 0.6817 (ttpp) cc_final: 0.6379 (tmtt) REVERT: B 460 ASN cc_start: 0.7526 (m-40) cc_final: 0.6868 (m-40) REVERT: B 493 GLN cc_start: 0.7937 (pt0) cc_final: 0.7633 (pt0) REVERT: B 902 MET cc_start: 0.8973 (tpt) cc_final: 0.8667 (tpt) REVERT: B 904 TYR cc_start: 0.7979 (OUTLIER) cc_final: 0.7047 (m-10) REVERT: B 1017 GLU cc_start: 0.8428 (tp30) cc_final: 0.8043 (tm-30) REVERT: B 1138 TYR cc_start: 0.7623 (m-80) cc_final: 0.7291 (m-80) REVERT: A 88 ASP cc_start: 0.8352 (t0) cc_final: 0.8008 (m-30) REVERT: A 170 TYR cc_start: 0.7314 (t80) cc_final: 0.7037 (t80) REVERT: A 957 GLN cc_start: 0.8395 (tt0) cc_final: 0.8080 (tm-30) REVERT: A 992 GLN cc_start: 0.9292 (OUTLIER) cc_final: 0.9090 (mm110) REVERT: A 1096 VAL cc_start: 0.8979 (OUTLIER) cc_final: 0.8766 (m) REVERT: N 50 ILE cc_start: 0.6596 (mm) cc_final: 0.6127 (tp) REVERT: N 52 ASP cc_start: 0.6215 (m-30) cc_final: 0.5778 (m-30) REVERT: O 22 CYS cc_start: 0.5763 (t) cc_final: 0.4903 (t) REVERT: O 78 PHE cc_start: 0.7516 (m-80) cc_final: 0.7237 (m-10) REVERT: O 87 ARG cc_start: 0.7669 (mpt90) cc_final: 0.7289 (mpt180) REVERT: K 34 MET cc_start: 0.6358 (pmm) cc_final: 0.6097 (pmm) outliers start: 90 outliers final: 63 residues processed: 297 average time/residue: 0.3731 time to fit residues: 183.5894 Evaluate side-chains 281 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 211 time to evaluate : 3.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 663 ASP Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 904 TYR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 382 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain A residue 663 ASP Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 984 LEU Chi-restraints excluded: chain A residue 992 GLN Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain N residue 55 ASN Chi-restraints excluded: chain N residue 81 GLN Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain I residue 29 VAL Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 123 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 223 optimal weight: 20.0000 chunk 144 optimal weight: 3.9990 chunk 215 optimal weight: 20.0000 chunk 108 optimal weight: 10.0000 chunk 71 optimal weight: 0.0570 chunk 70 optimal weight: 0.1980 chunk 229 optimal weight: 2.9990 chunk 246 optimal weight: 0.2980 chunk 178 optimal weight: 1.9990 chunk 33 optimal weight: 7.9990 chunk 284 optimal weight: 1.9990 overall best weight: 0.9102 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1134 ASN N 41 HIS N 55 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7795 moved from start: 0.3301 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 29639 Z= 0.197 Angle : 0.564 18.181 40447 Z= 0.289 Chirality : 0.044 0.357 4687 Planarity : 0.004 0.050 5188 Dihedral : 4.868 55.573 4834 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 8.02 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.17 % Favored : 94.73 % Rotamer: Outliers : 2.99 % Allowed : 18.26 % Favored : 78.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.29 (0.14), residues: 3717 helix: 2.39 (0.21), residues: 630 sheet: 0.16 (0.16), residues: 999 loop : -1.24 (0.13), residues: 2088 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 64 HIS 0.004 0.001 HIS C 69 PHE 0.015 0.001 PHE A 238 TYR 0.020 0.001 TYR B 170 ARG 0.005 0.000 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 304 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 214 time to evaluate : 2.924 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 88 ASP cc_start: 0.9097 (t0) cc_final: 0.8806 (t70) REVERT: C 201 PHE cc_start: 0.7753 (t80) cc_final: 0.7515 (t80) REVERT: C 202 LYS cc_start: 0.7774 (OUTLIER) cc_final: 0.7227 (mmtp) REVERT: C 238 PHE cc_start: 0.6532 (OUTLIER) cc_final: 0.6310 (p90) REVERT: C 357 ARG cc_start: 0.8041 (tpt90) cc_final: 0.7836 (tpt90) REVERT: C 386 LYS cc_start: 0.9131 (mmmt) cc_final: 0.8898 (pttp) REVERT: C 405 ASN cc_start: 0.8516 (OUTLIER) cc_final: 0.7935 (p0) REVERT: C 465 GLU cc_start: 0.7126 (OUTLIER) cc_final: 0.6776 (pt0) REVERT: C 957 GLN cc_start: 0.7806 (tm-30) cc_final: 0.7567 (tm-30) REVERT: C 960 ASN cc_start: 0.8358 (t0) cc_final: 0.7897 (t0) REVERT: C 1002 GLN cc_start: 0.8243 (tp40) cc_final: 0.7980 (tt0) REVERT: C 1005 GLN cc_start: 0.8645 (tp40) cc_final: 0.8420 (tp40) REVERT: C 1029 MET cc_start: 0.8691 (tpp) cc_final: 0.8432 (ttm) REVERT: B 88 ASP cc_start: 0.7810 (m-30) cc_final: 0.7505 (t0) REVERT: B 190 ARG cc_start: 0.7879 (mtt-85) cc_final: 0.7334 (mtt90) REVERT: B 202 LYS cc_start: 0.8091 (mttp) cc_final: 0.7331 (mppt) REVERT: B 226 LEU cc_start: 0.7460 (tp) cc_final: 0.7138 (tt) REVERT: B 298 GLU cc_start: 0.8524 (tt0) cc_final: 0.8110 (tp30) REVERT: B 349 SER cc_start: 0.8070 (m) cc_final: 0.7681 (m) REVERT: B 383 SER cc_start: 0.8132 (OUTLIER) cc_final: 0.7666 (p) REVERT: B 399 SER cc_start: 0.8442 (OUTLIER) cc_final: 0.8036 (t) REVERT: B 403 ARG cc_start: 0.8543 (ttm-80) cc_final: 0.7762 (ttm-80) REVERT: B 440 LYS cc_start: 0.6830 (ttpp) cc_final: 0.6531 (tmtt) REVERT: B 460 ASN cc_start: 0.7565 (m-40) cc_final: 0.6930 (m-40) REVERT: B 493 GLN cc_start: 0.7949 (pt0) cc_final: 0.7653 (pt0) REVERT: B 902 MET cc_start: 0.9003 (tpt) cc_final: 0.8668 (tpt) REVERT: B 904 TYR cc_start: 0.7981 (OUTLIER) cc_final: 0.7011 (m-10) REVERT: B 1017 GLU cc_start: 0.8437 (tp30) cc_final: 0.7997 (tm-30) REVERT: B 1094 VAL cc_start: 0.9015 (OUTLIER) cc_final: 0.8718 (m) REVERT: B 1138 TYR cc_start: 0.7651 (m-80) cc_final: 0.7293 (m-80) REVERT: A 88 ASP cc_start: 0.8395 (t0) cc_final: 0.8056 (m-30) REVERT: A 957 GLN cc_start: 0.8416 (tt0) cc_final: 0.8094 (tm-30) REVERT: A 1096 VAL cc_start: 0.9014 (OUTLIER) cc_final: 0.8809 (m) REVERT: N 44 LYS cc_start: 0.8471 (tppt) cc_final: 0.7643 (mtmm) REVERT: N 50 ILE cc_start: 0.6433 (OUTLIER) cc_final: 0.6067 (tp) REVERT: N 52 ASP cc_start: 0.6285 (m-30) cc_final: 0.5811 (m-30) REVERT: O 22 CYS cc_start: 0.5554 (t) cc_final: 0.4697 (t) REVERT: K 34 MET cc_start: 0.6397 (pmm) cc_final: 0.6144 (pmm) REVERT: K 111 ARG cc_start: 0.3558 (mtm-85) cc_final: 0.3243 (mtp180) outliers start: 90 outliers final: 73 residues processed: 289 average time/residue: 0.3679 time to fit residues: 177.6036 Evaluate side-chains 296 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 213 time to evaluate : 3.063 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 663 ASP Chi-restraints excluded: chain C residue 711 SER Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 358 ILE Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 904 TYR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 81 ASN Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 382 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain A residue 663 ASP Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1097 SER Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain H residue 106 THR Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain O residue 54 ASN Chi-restraints excluded: chain I residue 29 VAL Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 123 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 328 optimal weight: 8.9990 chunk 346 optimal weight: 5.9990 chunk 315 optimal weight: 7.9990 chunk 336 optimal weight: 30.0000 chunk 202 optimal weight: 0.2980 chunk 146 optimal weight: 4.9990 chunk 264 optimal weight: 3.9990 chunk 103 optimal weight: 0.6980 chunk 304 optimal weight: 2.9990 chunk 318 optimal weight: 0.0050 chunk 335 optimal weight: 2.9990 overall best weight: 1.3998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 41 HIS N 81 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.3289 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 29639 Z= 0.262 Angle : 0.586 16.599 40447 Z= 0.301 Chirality : 0.045 0.337 4687 Planarity : 0.004 0.050 5188 Dihedral : 5.001 56.918 4834 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 7.82 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.57 % Favored : 94.32 % Rotamer: Outliers : 3.26 % Allowed : 18.23 % Favored : 78.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.14), residues: 3717 helix: 2.25 (0.21), residues: 630 sheet: 0.16 (0.16), residues: 986 loop : -1.22 (0.13), residues: 2101 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I 37 HIS 0.004 0.001 HIS A1064 PHE 0.030 0.001 PHE O 78 TYR 0.024 0.001 TYR A1067 ARG 0.004 0.000 ARG B 567 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 305 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 207 time to evaluate : 3.176 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 202 LYS cc_start: 0.7833 (OUTLIER) cc_final: 0.7116 (mttp) REVERT: C 238 PHE cc_start: 0.6588 (OUTLIER) cc_final: 0.6324 (p90) REVERT: C 357 ARG cc_start: 0.7967 (tpt90) cc_final: 0.7747 (tpt90) REVERT: C 405 ASN cc_start: 0.8521 (OUTLIER) cc_final: 0.7951 (p0) REVERT: C 465 GLU cc_start: 0.7129 (OUTLIER) cc_final: 0.6777 (pt0) REVERT: C 740 MET cc_start: 0.8636 (tpp) cc_final: 0.8407 (tpp) REVERT: C 957 GLN cc_start: 0.7834 (tm-30) cc_final: 0.7588 (tm-30) REVERT: C 960 ASN cc_start: 0.8384 (t0) cc_final: 0.7920 (t0) REVERT: C 1002 GLN cc_start: 0.8270 (tp40) cc_final: 0.7939 (tt0) REVERT: C 1005 GLN cc_start: 0.8688 (tp40) cc_final: 0.8431 (tp40) REVERT: C 1029 MET cc_start: 0.8745 (tpp) cc_final: 0.8499 (ttm) REVERT: B 88 ASP cc_start: 0.7853 (m-30) cc_final: 0.7632 (t0) REVERT: B 190 ARG cc_start: 0.7861 (mtt-85) cc_final: 0.7320 (mtt90) REVERT: B 202 LYS cc_start: 0.8126 (mttp) cc_final: 0.7361 (mppt) REVERT: B 226 LEU cc_start: 0.7550 (tp) cc_final: 0.7315 (tt) REVERT: B 298 GLU cc_start: 0.8535 (tt0) cc_final: 0.8128 (tp30) REVERT: B 349 SER cc_start: 0.8380 (m) cc_final: 0.8004 (m) REVERT: B 399 SER cc_start: 0.8424 (OUTLIER) cc_final: 0.8038 (t) REVERT: B 403 ARG cc_start: 0.8563 (ttm-80) cc_final: 0.7790 (ttm-80) REVERT: B 440 LYS cc_start: 0.6877 (ttpp) cc_final: 0.6562 (tmtt) REVERT: B 460 ASN cc_start: 0.7535 (m-40) cc_final: 0.6900 (m-40) REVERT: B 493 GLN cc_start: 0.7880 (pt0) cc_final: 0.7581 (pt0) REVERT: B 508 TYR cc_start: 0.7370 (m-80) cc_final: 0.7064 (m-80) REVERT: B 902 MET cc_start: 0.9037 (tpt) cc_final: 0.8598 (tpt) REVERT: B 904 TYR cc_start: 0.7959 (OUTLIER) cc_final: 0.7020 (m-10) REVERT: B 1017 GLU cc_start: 0.8469 (tp30) cc_final: 0.8025 (tm-30) REVERT: B 1094 VAL cc_start: 0.9051 (OUTLIER) cc_final: 0.8772 (m) REVERT: B 1138 TYR cc_start: 0.7732 (m-80) cc_final: 0.7299 (m-80) REVERT: A 88 ASP cc_start: 0.8402 (t0) cc_final: 0.7999 (m-30) REVERT: A 957 GLN cc_start: 0.8471 (tt0) cc_final: 0.8102 (tm-30) REVERT: A 1096 VAL cc_start: 0.9091 (OUTLIER) cc_final: 0.8863 (m) REVERT: N 44 LYS cc_start: 0.8424 (tppt) cc_final: 0.7557 (mtmm) REVERT: N 48 LEU cc_start: 0.6725 (pp) cc_final: 0.6496 (pp) REVERT: N 50 ILE cc_start: 0.6597 (OUTLIER) cc_final: 0.6390 (tp) REVERT: N 52 ASP cc_start: 0.6287 (m-30) cc_final: 0.5828 (m-30) REVERT: O 22 CYS cc_start: 0.5416 (t) cc_final: 0.4468 (t) REVERT: O 78 PHE cc_start: 0.7514 (m-80) cc_final: 0.7258 (m-80) REVERT: I 49 MET cc_start: 0.7547 (tmm) cc_final: 0.6628 (ppp) REVERT: K 28 MET cc_start: 0.5851 (ppp) cc_final: 0.5573 (ppp) REVERT: K 34 MET cc_start: 0.6424 (pmm) cc_final: 0.6169 (pmm) outliers start: 98 outliers final: 78 residues processed: 286 average time/residue: 0.4054 time to fit residues: 194.6855 Evaluate side-chains 292 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 205 time to evaluate : 3.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 231 ILE Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 663 ASP Chi-restraints excluded: chain C residue 711 SER Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 358 ILE Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 492 LEU Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 546 LEU Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 697 MET Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 904 TYR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 980 ILE Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 382 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain A residue 663 ASP Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1097 SER Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain O residue 54 ASN Chi-restraints excluded: chain O residue 74 ASN Chi-restraints excluded: chain I residue 29 VAL Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain K residue 56 TYR Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 123 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 221 optimal weight: 0.8980 chunk 356 optimal weight: 9.9990 chunk 217 optimal weight: 2.9990 chunk 168 optimal weight: 2.9990 chunk 247 optimal weight: 0.3980 chunk 373 optimal weight: 20.0000 chunk 343 optimal weight: 7.9990 chunk 297 optimal weight: 0.5980 chunk 30 optimal weight: 9.9990 chunk 229 optimal weight: 0.9990 chunk 182 optimal weight: 0.8980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 234 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 41 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7793 moved from start: 0.3469 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 29639 Z= 0.176 Angle : 0.554 15.804 40447 Z= 0.284 Chirality : 0.043 0.320 4687 Planarity : 0.004 0.052 5188 Dihedral : 4.777 54.700 4834 Min Nonbonded Distance : 2.129 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.14 % Favored : 94.75 % Rotamer: Outliers : 3.06 % Allowed : 18.60 % Favored : 78.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.18 (0.14), residues: 3717 helix: 2.40 (0.21), residues: 627 sheet: 0.25 (0.16), residues: 989 loop : -1.13 (0.13), residues: 2101 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP I 37 HIS 0.004 0.001 HIS C 69 PHE 0.035 0.001 PHE O 78 TYR 0.020 0.001 TYR B 170 ARG 0.007 0.000 ARG N 56 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7434 Ramachandran restraints generated. 3717 Oldfield, 0 Emsley, 3717 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 304 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 212 time to evaluate : 3.058 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 88 ASP cc_start: 0.9130 (t0) cc_final: 0.8844 (t70) REVERT: C 202 LYS cc_start: 0.7798 (OUTLIER) cc_final: 0.7113 (mttp) REVERT: C 238 PHE cc_start: 0.6552 (OUTLIER) cc_final: 0.6332 (p90) REVERT: C 357 ARG cc_start: 0.7988 (tpt90) cc_final: 0.7779 (tpt90) REVERT: C 386 LYS cc_start: 0.9155 (mmmt) cc_final: 0.8887 (pttp) REVERT: C 405 ASN cc_start: 0.8523 (OUTLIER) cc_final: 0.7916 (p0) REVERT: C 465 GLU cc_start: 0.7226 (OUTLIER) cc_final: 0.6935 (pt0) REVERT: C 740 MET cc_start: 0.8624 (tpp) cc_final: 0.8400 (tpp) REVERT: C 957 GLN cc_start: 0.7808 (tm-30) cc_final: 0.7570 (tm-30) REVERT: C 960 ASN cc_start: 0.8322 (t0) cc_final: 0.7830 (t0) REVERT: C 1002 GLN cc_start: 0.8225 (tp40) cc_final: 0.7940 (tt0) REVERT: C 1005 GLN cc_start: 0.8641 (tp40) cc_final: 0.8419 (tp40) REVERT: C 1029 MET cc_start: 0.8670 (tpp) cc_final: 0.8434 (ttm) REVERT: B 88 ASP cc_start: 0.7902 (m-30) cc_final: 0.7602 (t0) REVERT: B 190 ARG cc_start: 0.7853 (mtt-85) cc_final: 0.7362 (mtt90) REVERT: B 202 LYS cc_start: 0.8075 (mttp) cc_final: 0.7318 (mppt) REVERT: B 226 LEU cc_start: 0.7481 (tp) cc_final: 0.7145 (tt) REVERT: B 298 GLU cc_start: 0.8507 (tt0) cc_final: 0.8101 (tp30) REVERT: B 349 SER cc_start: 0.8241 (m) cc_final: 0.7847 (m) REVERT: B 383 SER cc_start: 0.8111 (OUTLIER) cc_final: 0.7659 (p) REVERT: B 399 SER cc_start: 0.8336 (OUTLIER) cc_final: 0.7951 (t) REVERT: B 403 ARG cc_start: 0.8580 (ttm-80) cc_final: 0.8237 (ttm-80) REVERT: B 440 LYS cc_start: 0.6814 (ttpp) cc_final: 0.6502 (tmmt) REVERT: B 460 ASN cc_start: 0.7539 (m-40) cc_final: 0.6942 (m-40) REVERT: B 493 GLN cc_start: 0.7970 (pt0) cc_final: 0.7663 (pt0) REVERT: B 780 GLU cc_start: 0.8078 (tt0) cc_final: 0.7804 (tt0) REVERT: B 902 MET cc_start: 0.8988 (tpt) cc_final: 0.8756 (tpt) REVERT: B 904 TYR cc_start: 0.7891 (OUTLIER) cc_final: 0.6932 (m-10) REVERT: B 1017 GLU cc_start: 0.8488 (tp30) cc_final: 0.8102 (tm-30) REVERT: B 1094 VAL cc_start: 0.9033 (OUTLIER) cc_final: 0.8767 (m) REVERT: B 1138 TYR cc_start: 0.7712 (m-80) cc_final: 0.7314 (m-80) REVERT: A 88 ASP cc_start: 0.8405 (t0) cc_final: 0.8051 (m-30) REVERT: A 957 GLN cc_start: 0.8376 (tt0) cc_final: 0.8028 (tm-30) REVERT: A 1096 VAL cc_start: 0.9010 (OUTLIER) cc_final: 0.8807 (m) REVERT: N 44 LYS cc_start: 0.8401 (tppt) cc_final: 0.7552 (mtmm) REVERT: N 50 ILE cc_start: 0.6519 (OUTLIER) cc_final: 0.6156 (tp) REVERT: N 52 ASP cc_start: 0.6366 (m-30) cc_final: 0.5857 (m-30) REVERT: O 22 CYS cc_start: 0.5371 (t) cc_final: 0.4439 (t) REVERT: O 78 PHE cc_start: 0.7478 (m-80) cc_final: 0.7208 (m-80) REVERT: I 49 MET cc_start: 0.7318 (tmm) cc_final: 0.6485 (ppp) REVERT: K 28 MET cc_start: 0.5868 (ppp) cc_final: 0.5593 (ppp) REVERT: K 34 MET cc_start: 0.6432 (pmm) cc_final: 0.6186 (pmm) outliers start: 92 outliers final: 73 residues processed: 289 average time/residue: 0.3663 time to fit residues: 176.4117 Evaluate side-chains 292 residues out of total 3267 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 209 time to evaluate : 3.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 202 LYS Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 405 ASN Chi-restraints excluded: chain C residue 445 VAL Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 486 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 547 THR Chi-restraints excluded: chain C residue 560 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 662 CYS Chi-restraints excluded: chain C residue 663 ASP Chi-restraints excluded: chain C residue 711 SER Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 981 LEU Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 119 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 171 VAL Chi-restraints excluded: chain B residue 312 ILE Chi-restraints excluded: chain B residue 358 ILE Chi-restraints excluded: chain B residue 383 SER Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 399 SER Chi-restraints excluded: chain B residue 511 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 904 TYR Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1096 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 131 CYS Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 205 SER Chi-restraints excluded: chain A residue 231 ILE Chi-restraints excluded: chain A residue 238 PHE Chi-restraints excluded: chain A residue 317 ASN Chi-restraints excluded: chain A residue 358 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 382 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 407 VAL Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 500 THR Chi-restraints excluded: chain A residue 505 HIS Chi-restraints excluded: chain A residue 508 TYR Chi-restraints excluded: chain A residue 518 LEU Chi-restraints excluded: chain A residue 559 PHE Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 650 LEU Chi-restraints excluded: chain A residue 663 ASP Chi-restraints excluded: chain A residue 743 CYS Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 886 TRP Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 980 ILE Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1097 SER Chi-restraints excluded: chain H residue 23 THR Chi-restraints excluded: chain H residue 49 MET Chi-restraints excluded: chain N residue 25 THR Chi-restraints excluded: chain N residue 50 ILE Chi-restraints excluded: chain N residue 84 ASP Chi-restraints excluded: chain O residue 54 ASN Chi-restraints excluded: chain O residue 74 ASN Chi-restraints excluded: chain I residue 29 VAL Chi-restraints excluded: chain I residue 99 LEU Chi-restraints excluded: chain K residue 88 VAL Chi-restraints excluded: chain K residue 91 THR Chi-restraints excluded: chain K residue 123 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 375 random chunks: chunk 236 optimal weight: 4.9990 chunk 316 optimal weight: 50.0000 chunk 91 optimal weight: 0.0030 chunk 274 optimal weight: 0.5980 chunk 43 optimal weight: 0.7980 chunk 82 optimal weight: 4.9990 chunk 297 optimal weight: 0.0970 chunk 124 optimal weight: 5.9990 chunk 305 optimal weight: 1.9990 chunk 37 optimal weight: 6.9990 chunk 54 optimal weight: 0.9980 overall best weight: 0.4988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 234 ASN ** C 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1098 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 41 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4278 r_free = 0.4278 target = 0.175082 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.101457 restraints weight = 49297.669| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.105736 restraints weight = 26734.654| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.106221 restraints weight = 14856.115| |-----------------------------------------------------------------------------| r_work (final): 0.3327 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7945 moved from start: 0.3667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 29639 Z= 0.151 Angle : 0.537 14.918 40447 Z= 0.275 Chirality : 0.043 0.304 4687 Planarity : 0.004 0.051 5188 Dihedral : 4.517 54.415 4834 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 7.41 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.19 % Favored : 94.70 % Rotamer: Outliers : 2.69 % Allowed : 19.00 % Favored : 78.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.04 (0.14), residues: 3717 helix: 2.53 (0.21), residues: 627 sheet: 0.33 (0.17), residues: 986 loop : -1.04 (0.13), residues: 2104 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I 37 HIS 0.004 0.000 HIS C 69 PHE 0.036 0.001 PHE O 78 TYR 0.019 0.001 TYR N 93 ARG 0.013 0.000 ARG K 111 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5487.76 seconds wall clock time: 102 minutes 30.25 seconds (6150.25 seconds total)