Starting phenix.real_space_refine on Fri Sep 27 03:56:44 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vfl_21186/09_2024/6vfl_21186.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vfl_21186/09_2024/6vfl_21186.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.14 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vfl_21186/09_2024/6vfl_21186.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vfl_21186/09_2024/6vfl_21186.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vfl_21186/09_2024/6vfl_21186.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vfl_21186/09_2024/6vfl_21186.cif" } resolution = 4.14 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= 0.002 sd= 0.008 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 99 5.16 5 C 9306 2.51 5 N 2466 2.21 5 O 3054 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 45 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 14925 Number of models: 1 Model: "" Number of chains: 42 Chain: "A" Number of atoms: 3536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 448, 3536 Classifications: {'peptide': 448} Link IDs: {'PTRANS': 20, 'TRANS': 427} Chain breaks: 3 Chain: "B" Number of atoms: 972 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 972 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 1, 'TRANS': 120} Chain breaks: 1 Chain: "C" Number of atoms: 3536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 448, 3536 Classifications: {'peptide': 448} Link IDs: {'PTRANS': 20, 'TRANS': 427} Chain breaks: 3 Chain: "D" Number of atoms: 972 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 972 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 1, 'TRANS': 120} Chain breaks: 1 Chain: "E" Number of atoms: 3536 Number of conformers: 1 Conformer: "" Number of residues, atoms: 448, 3536 Classifications: {'peptide': 448} Link IDs: {'PTRANS': 20, 'TRANS': 427} Chain breaks: 3 Chain: "F" Number of atoms: 972 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 972 Classifications: {'peptide': 122} Link IDs: {'PTRANS': 1, 'TRANS': 120} Chain breaks: 1 Chain: "G" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "W" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "X" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Y" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Z" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "b" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "g" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "h" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "i" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "j" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "C" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "D" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "E" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "F" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 9.90, per 1000 atoms: 0.66 Number of scatterers: 14925 At special positions: 0 Unit cell: (129.95, 125.35, 115, 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 99 16.00 O 3054 8.00 N 2466 7.00 C 9306 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=33, symmetry=0 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 73 " distance=2.03 Simple disulfide: pdb=" SG CYS A 119 " - pdb=" SG CYS A 205 " distance=2.06 Simple disulfide: pdb=" SG CYS A 126 " - pdb=" SG CYS A 196 " distance=2.05 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 157 " distance=2.03 Simple disulfide: pdb=" SG CYS A 218 " - pdb=" SG CYS A 247 " distance=2.03 Simple disulfide: pdb=" SG CYS A 228 " - pdb=" SG CYS A 239 " distance=2.04 Simple disulfide: pdb=" SG CYS A 296 " - pdb=" SG CYS A 331 " distance=2.03 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 445 " distance=2.04 Simple disulfide: pdb=" SG CYS A 385 " - pdb=" SG CYS A 418 " distance=2.03 Simple disulfide: pdb=" SG CYS A 501 " - pdb=" SG CYS B 605 " distance=2.11 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.02 Simple disulfide: pdb=" SG CYS C 54 " - pdb=" SG CYS C 73 " distance=2.03 Simple disulfide: pdb=" SG CYS C 119 " - pdb=" SG CYS C 205 " distance=2.06 Simple disulfide: pdb=" SG CYS C 126 " - pdb=" SG CYS C 196 " distance=2.05 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 157 " distance=2.03 Simple disulfide: pdb=" SG CYS C 218 " - pdb=" SG CYS C 247 " distance=2.03 Simple disulfide: pdb=" SG CYS C 228 " - pdb=" SG CYS C 239 " distance=2.04 Simple disulfide: pdb=" SG CYS C 296 " - pdb=" SG CYS C 331 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 445 " distance=2.03 Simple disulfide: pdb=" SG CYS C 385 " - pdb=" SG CYS C 418 " distance=2.03 Simple disulfide: pdb=" SG CYS C 501 " - pdb=" SG CYS D 605 " distance=2.11 Simple disulfide: pdb=" SG CYS D 598 " - pdb=" SG CYS D 604 " distance=2.02 Simple disulfide: pdb=" SG CYS E 54 " - pdb=" SG CYS E 73 " distance=2.02 Simple disulfide: pdb=" SG CYS E 119 " - pdb=" SG CYS E 205 " distance=2.06 Simple disulfide: pdb=" SG CYS E 126 " - pdb=" SG CYS E 196 " distance=2.05 Simple disulfide: pdb=" SG CYS E 131 " - pdb=" SG CYS E 157 " distance=2.03 Simple disulfide: pdb=" SG CYS E 218 " - pdb=" SG CYS E 247 " distance=2.03 Simple disulfide: pdb=" SG CYS E 228 " - pdb=" SG CYS E 239 " distance=2.04 Simple disulfide: pdb=" SG CYS E 296 " - pdb=" SG CYS E 331 " distance=2.03 Simple disulfide: pdb=" SG CYS E 378 " - pdb=" SG CYS E 445 " distance=2.04 Simple disulfide: pdb=" SG CYS E 385 " - pdb=" SG CYS E 418 " distance=2.03 Simple disulfide: pdb=" SG CYS E 501 " - pdb=" SG CYS F 605 " distance=2.11 Simple disulfide: pdb=" SG CYS F 598 " - pdb=" SG CYS F 604 " distance=2.02 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-3 " BMA G 3 " - " MAN G 4 " " BMA Q 3 " - " MAN Q 4 " " BMA a 3 " - " MAN a 4 " ALPHA1-6 " BMA G 3 " - " MAN G 5 " " BMA Q 3 " - " MAN Q 5 " " BMA a 3 " - " MAN a 5 " BETA1-4 " NAG G 1 " - " NAG G 2 " " NAG G 2 " - " BMA G 3 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG Q 2 " - " BMA Q 3 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG a 2 " - " BMA a 3 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " NAG f 1 " - " NAG f 2 " " NAG g 1 " - " NAG g 2 " " NAG h 1 " - " NAG h 2 " " NAG i 1 " - " NAG i 2 " " NAG j 1 " - " NAG j 2 " NAG-ASN " NAG A 608 " - " ASN A 160 " " NAG A 609 " - " ASN A 276 " " NAG A 612 " - " ASN A 386 " " NAG A 613 " - " ASN A 363 " " NAG A 618 " - " ASN A 133 " " NAG A 627 " - " ASN A 289 " " NAG A 630 " - " ASN A 339 " " NAG A 631 " - " ASN A 355 " " NAG B 701 " - " ASN B 637 " " NAG B 702 " - " ASN B 618 " " NAG B 703 " - " ASN B 611 " " NAG C 608 " - " ASN C 160 " " NAG C 609 " - " ASN C 276 " " NAG C 612 " - " ASN C 386 " " NAG C 613 " - " ASN C 363 " " NAG C 618 " - " ASN C 133 " " NAG C 627 " - " ASN C 289 " " NAG C 630 " - " ASN C 339 " " NAG C 631 " - " ASN C 355 " " NAG D 701 " - " ASN D 637 " " NAG D 702 " - " ASN D 618 " " NAG D 703 " - " ASN D 611 " " NAG E 608 " - " ASN E 160 " " NAG E 609 " - " ASN E 276 " " NAG E 612 " - " ASN E 386 " " NAG E 613 " - " ASN E 363 " " NAG E 618 " - " ASN E 133 " " NAG E 627 " - " ASN E 289 " " NAG E 630 " - " ASN E 339 " " NAG E 631 " - " ASN E 355 " " NAG F 701 " - " ASN F 637 " " NAG F 702 " - " ASN F 618 " " NAG F 703 " - " ASN F 611 " " NAG G 1 " - " ASN A 262 " " NAG H 1 " - " ASN A 448 " " NAG I 1 " - " ASN A 295 " " NAG J 1 " - " ASN A 234 " " NAG K 1 " - " ASN A 197 " " NAG L 1 " - " ASN A 156 " " NAG M 1 " - " ASN A 301 " " NAG N 1 " - " ASN A 88 " " NAG O 1 " - " ASN A 241 " " NAG P 1 " - " ASN A 332 " " NAG Q 1 " - " ASN C 262 " " NAG R 1 " - " ASN C 448 " " NAG S 1 " - " ASN C 295 " " NAG T 1 " - " ASN C 234 " " NAG U 1 " - " ASN C 197 " " NAG V 1 " - " ASN C 156 " " NAG W 1 " - " ASN C 301 " " NAG X 1 " - " ASN C 88 " " NAG Y 1 " - " ASN C 241 " " NAG Z 1 " - " ASN C 332 " " NAG a 1 " - " ASN E 262 " " NAG b 1 " - " ASN E 448 " " NAG c 1 " - " ASN E 295 " " NAG d 1 " - " ASN E 234 " " NAG e 1 " - " ASN E 197 " " NAG f 1 " - " ASN E 156 " " NAG g 1 " - " ASN E 301 " " NAG h 1 " - " ASN E 88 " " NAG i 1 " - " ASN E 241 " " NAG j 1 " - " ASN E 332 " Time building additional restraints: 5.43 Conformation dependent library (CDL) restraints added in 1.7 seconds 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3198 Finding SS restraints... Secondary structure from input PDB file: 51 helices and 33 sheets defined 29.3% alpha, 51.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.27 Creating SS restraints... Processing helix chain 'A' and resid 61 through 66 Processing helix chain 'A' and resid 98 through 117 removed outlier: 4.228A pdb=" N GLU A 102 " --> pdb=" O ASN A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 122 through 126 Processing helix chain 'A' and resid 195 through 198 Processing helix chain 'A' and resid 334 through 354 removed outlier: 3.930A pdb=" N LYS A 351 " --> pdb=" O LYS A 347 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS A 352 " --> pdb=" O GLN A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 368 through 373 Processing helix chain 'A' and resid 387 through 391 Processing helix chain 'A' and resid 425 through 429 removed outlier: 4.113A pdb=" N GLN A 428 " --> pdb=" O ASN A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 476 through 484 removed outlier: 4.919A pdb=" N GLU A 482 " --> pdb=" O ASN A 478 " (cutoff:3.500A) Processing helix chain 'B' and resid 529 through 534 Processing helix chain 'B' and resid 536 through 542 removed outlier: 3.830A pdb=" N GLN B 540 " --> pdb=" O THR B 536 " (cutoff:3.500A) Processing helix chain 'B' and resid 543 through 544 No H-bonds generated for 'chain 'B' and resid 543 through 544' Processing helix chain 'B' and resid 545 through 549 Processing helix chain 'B' and resid 569 through 596 removed outlier: 3.543A pdb=" N ILE B 573 " --> pdb=" O THR B 569 " (cutoff:3.500A) Processing helix chain 'B' and resid 618 through 625 Processing helix chain 'B' and resid 627 through 635 Processing helix chain 'B' and resid 638 through 658 Processing helix chain 'C' and resid 61 through 66 Processing helix chain 'C' and resid 98 through 117 removed outlier: 4.228A pdb=" N GLU C 102 " --> pdb=" O ASN C 98 " (cutoff:3.500A) Processing helix chain 'C' and resid 122 through 126 Processing helix chain 'C' and resid 195 through 198 Processing helix chain 'C' and resid 334 through 354 removed outlier: 3.928A pdb=" N LYS C 351 " --> pdb=" O LYS C 347 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS C 352 " --> pdb=" O GLN C 348 " (cutoff:3.500A) Processing helix chain 'C' and resid 368 through 373 Processing helix chain 'C' and resid 387 through 391 Processing helix chain 'C' and resid 425 through 429 removed outlier: 4.113A pdb=" N GLN C 428 " --> pdb=" O ASN C 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 476 through 484 removed outlier: 4.919A pdb=" N GLU C 482 " --> pdb=" O ASN C 478 " (cutoff:3.500A) Processing helix chain 'D' and resid 529 through 534 Processing helix chain 'D' and resid 536 through 542 removed outlier: 3.831A pdb=" N GLN D 540 " --> pdb=" O THR D 536 " (cutoff:3.500A) Processing helix chain 'D' and resid 543 through 544 No H-bonds generated for 'chain 'D' and resid 543 through 544' Processing helix chain 'D' and resid 545 through 549 Processing helix chain 'D' and resid 569 through 596 removed outlier: 3.542A pdb=" N ILE D 573 " --> pdb=" O THR D 569 " (cutoff:3.500A) Processing helix chain 'D' and resid 618 through 625 Processing helix chain 'D' and resid 627 through 635 Processing helix chain 'D' and resid 638 through 658 Processing helix chain 'E' and resid 61 through 66 Processing helix chain 'E' and resid 98 through 117 removed outlier: 4.227A pdb=" N GLU E 102 " --> pdb=" O ASN E 98 " (cutoff:3.500A) Processing helix chain 'E' and resid 122 through 126 Processing helix chain 'E' and resid 195 through 198 Processing helix chain 'E' and resid 334 through 354 removed outlier: 3.928A pdb=" N LYS E 351 " --> pdb=" O LYS E 347 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS E 352 " --> pdb=" O GLN E 348 " (cutoff:3.500A) Processing helix chain 'E' and resid 368 through 373 Processing helix chain 'E' and resid 387 through 391 Processing helix chain 'E' and resid 425 through 429 removed outlier: 4.113A pdb=" N GLN E 428 " --> pdb=" O ASN E 425 " (cutoff:3.500A) Processing helix chain 'E' and resid 476 through 484 removed outlier: 4.919A pdb=" N GLU E 482 " --> pdb=" O ASN E 478 " (cutoff:3.500A) Processing helix chain 'F' and resid 529 through 534 Processing helix chain 'F' and resid 536 through 542 removed outlier: 3.830A pdb=" N GLN F 540 " --> pdb=" O THR F 536 " (cutoff:3.500A) Processing helix chain 'F' and resid 543 through 544 No H-bonds generated for 'chain 'F' and resid 543 through 544' Processing helix chain 'F' and resid 545 through 549 Processing helix chain 'F' and resid 569 through 596 removed outlier: 3.543A pdb=" N ILE F 573 " --> pdb=" O THR F 569 " (cutoff:3.500A) Processing helix chain 'F' and resid 618 through 625 Processing helix chain 'F' and resid 627 through 635 Processing helix chain 'F' and resid 638 through 658 Processing sheet with id=AA1, first strand: chain 'A' and resid 494 through 499 removed outlier: 5.601A pdb=" N VAL B 608 " --> pdb=" O VAL A 36 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N VAL A 38 " --> pdb=" O THR B 606 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N THR B 606 " --> pdb=" O VAL A 38 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N TYR A 40 " --> pdb=" O CYS B 604 " (cutoff:3.500A) removed outlier: 8.411A pdb=" N CYS B 604 " --> pdb=" O TYR A 40 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 45 through 47 Processing sheet with id=AA3, first strand: chain 'A' and resid 53 through 55 Processing sheet with id=AA4, first strand: chain 'A' and resid 91 through 94 Processing sheet with id=AA5, first strand: chain 'A' and resid 169 through 177 Processing sheet with id=AA6, first strand: chain 'A' and resid 201 through 203 removed outlier: 6.706A pdb=" N THR A 202 " --> pdb=" O TYR A 435 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 259 through 261 removed outlier: 6.515A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N GLY A 451 " --> pdb=" O GLU A 290 " (cutoff:3.500A) removed outlier: 10.295A pdb=" N GLU A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 11.814A pdb=" N ILE A 453 " --> pdb=" O LEU A 288 " (cutoff:3.500A) removed outlier: 11.774A pdb=" N LEU A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 10.771A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 10.824A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 271 through 274 removed outlier: 4.080A pdb=" N ASN A 301 " --> pdb=" O ILE A 323A" (cutoff:3.500A) removed outlier: 5.449A pdb=" N LYS A 305 " --> pdb=" O THR A 320 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N THR A 320 " --> pdb=" O LYS A 305 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE A 307 " --> pdb=" O TYR A 318 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N TYR A 318 " --> pdb=" O ILE A 307 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 316 through 323A removed outlier: 5.409A pdb=" N TYR A 318 " --> pdb=" O ILE A 307 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE A 307 " --> pdb=" O TYR A 318 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N THR A 320 " --> pdb=" O LYS A 305 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N LYS A 305 " --> pdb=" O THR A 320 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N ASN A 301 " --> pdb=" O ILE A 323A" (cutoff:3.500A) removed outlier: 4.124A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 374 through 378 removed outlier: 4.124A pdb=" N ALA A 329 " --> pdb=" O CYS A 418 " (cutoff:3.500A) removed outlier: 10.824A pdb=" N VAL A 286 " --> pdb=" O THR A 455 " (cutoff:3.500A) removed outlier: 10.771A pdb=" N THR A 455 " --> pdb=" O VAL A 286 " (cutoff:3.500A) removed outlier: 11.774A pdb=" N LEU A 288 " --> pdb=" O ILE A 453 " (cutoff:3.500A) removed outlier: 11.814A pdb=" N ILE A 453 " --> pdb=" O LEU A 288 " (cutoff:3.500A) removed outlier: 10.295A pdb=" N GLU A 290 " --> pdb=" O GLY A 451 " (cutoff:3.500A) removed outlier: 6.146A pdb=" N GLY A 451 " --> pdb=" O GLU A 290 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ASN A 300 " --> pdb=" O GLY A 441 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N GLY A 441 " --> pdb=" O ASN A 300 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 393 through 395 removed outlier: 6.512A pdb=" N ILE A 358 " --> pdb=" O GLU A 466 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE A 468 " --> pdb=" O ILE A 358 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N ARG A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N LEU A 260 " --> pdb=" O THR A 450 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 494 through 499 removed outlier: 5.602A pdb=" N VAL D 608 " --> pdb=" O VAL C 36 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N VAL C 38 " --> pdb=" O THR D 606 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N THR D 606 " --> pdb=" O VAL C 38 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N TYR C 40 " --> pdb=" O CYS D 604 " (cutoff:3.500A) removed outlier: 8.412A pdb=" N CYS D 604 " --> pdb=" O TYR C 40 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 45 through 47 Processing sheet with id=AB5, first strand: chain 'C' and resid 53 through 55 Processing sheet with id=AB6, first strand: chain 'C' and resid 91 through 94 Processing sheet with id=AB7, first strand: chain 'C' and resid 169 through 177 Processing sheet with id=AB8, first strand: chain 'C' and resid 201 through 203 removed outlier: 6.706A pdb=" N THR C 202 " --> pdb=" O TYR C 435 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 259 through 261 removed outlier: 6.516A pdb=" N LEU C 260 " --> pdb=" O THR C 450 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N GLY C 441 " --> pdb=" O ASN C 300 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ASN C 300 " --> pdb=" O GLY C 441 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLY C 451 " --> pdb=" O GLU C 290 " (cutoff:3.500A) removed outlier: 10.295A pdb=" N GLU C 290 " --> pdb=" O GLY C 451 " (cutoff:3.500A) removed outlier: 11.815A pdb=" N ILE C 453 " --> pdb=" O LEU C 288 " (cutoff:3.500A) removed outlier: 11.774A pdb=" N LEU C 288 " --> pdb=" O ILE C 453 " (cutoff:3.500A) removed outlier: 10.771A pdb=" N THR C 455 " --> pdb=" O VAL C 286 " (cutoff:3.500A) removed outlier: 10.824A pdb=" N VAL C 286 " --> pdb=" O THR C 455 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 271 through 274 removed outlier: 4.081A pdb=" N ASN C 301 " --> pdb=" O ILE C 323A" (cutoff:3.500A) removed outlier: 5.448A pdb=" N LYS C 305 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N THR C 320 " --> pdb=" O LYS C 305 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE C 307 " --> pdb=" O TYR C 318 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N TYR C 318 " --> pdb=" O ILE C 307 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 316 through 323A removed outlier: 5.409A pdb=" N TYR C 318 " --> pdb=" O ILE C 307 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE C 307 " --> pdb=" O TYR C 318 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N THR C 320 " --> pdb=" O LYS C 305 " (cutoff:3.500A) removed outlier: 5.448A pdb=" N LYS C 305 " --> pdb=" O THR C 320 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ASN C 301 " --> pdb=" O ILE C 323A" (cutoff:3.500A) removed outlier: 4.124A pdb=" N ALA C 329 " --> pdb=" O CYS C 418 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 374 through 378 removed outlier: 4.124A pdb=" N ALA C 329 " --> pdb=" O CYS C 418 " (cutoff:3.500A) removed outlier: 10.824A pdb=" N VAL C 286 " --> pdb=" O THR C 455 " (cutoff:3.500A) removed outlier: 10.771A pdb=" N THR C 455 " --> pdb=" O VAL C 286 " (cutoff:3.500A) removed outlier: 11.774A pdb=" N LEU C 288 " --> pdb=" O ILE C 453 " (cutoff:3.500A) removed outlier: 11.815A pdb=" N ILE C 453 " --> pdb=" O LEU C 288 " (cutoff:3.500A) removed outlier: 10.295A pdb=" N GLU C 290 " --> pdb=" O GLY C 451 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLY C 451 " --> pdb=" O GLU C 290 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ASN C 300 " --> pdb=" O GLY C 441 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N GLY C 441 " --> pdb=" O ASN C 300 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ILE C 358 " --> pdb=" O GLU C 466 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE C 468 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N ARG C 360 " --> pdb=" O PHE C 468 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 393 through 395 removed outlier: 6.512A pdb=" N ILE C 358 " --> pdb=" O GLU C 466 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE C 468 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N ARG C 360 " --> pdb=" O PHE C 468 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N LEU C 260 " --> pdb=" O THR C 450 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 494 through 499 removed outlier: 5.601A pdb=" N VAL F 608 " --> pdb=" O VAL E 36 " (cutoff:3.500A) removed outlier: 8.059A pdb=" N VAL E 38 " --> pdb=" O THR F 606 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N THR F 606 " --> pdb=" O VAL E 38 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N TYR E 40 " --> pdb=" O CYS F 604 " (cutoff:3.500A) removed outlier: 8.412A pdb=" N CYS F 604 " --> pdb=" O TYR E 40 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 45 through 47 Processing sheet with id=AC7, first strand: chain 'E' and resid 53 through 55 Processing sheet with id=AC8, first strand: chain 'E' and resid 91 through 94 Processing sheet with id=AC9, first strand: chain 'E' and resid 169 through 177 Processing sheet with id=AD1, first strand: chain 'E' and resid 201 through 203 removed outlier: 6.705A pdb=" N THR E 202 " --> pdb=" O TYR E 435 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'E' and resid 259 through 261 removed outlier: 6.515A pdb=" N LEU E 260 " --> pdb=" O THR E 450 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N GLY E 441 " --> pdb=" O ASN E 300 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ASN E 300 " --> pdb=" O GLY E 441 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLY E 451 " --> pdb=" O GLU E 290 " (cutoff:3.500A) removed outlier: 10.294A pdb=" N GLU E 290 " --> pdb=" O GLY E 451 " (cutoff:3.500A) removed outlier: 11.815A pdb=" N ILE E 453 " --> pdb=" O LEU E 288 " (cutoff:3.500A) removed outlier: 11.774A pdb=" N LEU E 288 " --> pdb=" O ILE E 453 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR E 455 " --> pdb=" O VAL E 286 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N VAL E 286 " --> pdb=" O THR E 455 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'E' and resid 271 through 274 removed outlier: 4.082A pdb=" N ASN E 301 " --> pdb=" O ILE E 323A" (cutoff:3.500A) removed outlier: 5.449A pdb=" N LYS E 305 " --> pdb=" O THR E 320 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N THR E 320 " --> pdb=" O LYS E 305 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE E 307 " --> pdb=" O TYR E 318 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N TYR E 318 " --> pdb=" O ILE E 307 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'E' and resid 316 through 323A removed outlier: 5.408A pdb=" N TYR E 318 " --> pdb=" O ILE E 307 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ILE E 307 " --> pdb=" O TYR E 318 " (cutoff:3.500A) removed outlier: 5.291A pdb=" N THR E 320 " --> pdb=" O LYS E 305 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N LYS E 305 " --> pdb=" O THR E 320 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ASN E 301 " --> pdb=" O ILE E 323A" (cutoff:3.500A) removed outlier: 4.124A pdb=" N ALA E 329 " --> pdb=" O CYS E 418 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'E' and resid 374 through 378 removed outlier: 4.124A pdb=" N ALA E 329 " --> pdb=" O CYS E 418 " (cutoff:3.500A) removed outlier: 10.825A pdb=" N VAL E 286 " --> pdb=" O THR E 455 " (cutoff:3.500A) removed outlier: 10.772A pdb=" N THR E 455 " --> pdb=" O VAL E 286 " (cutoff:3.500A) removed outlier: 11.774A pdb=" N LEU E 288 " --> pdb=" O ILE E 453 " (cutoff:3.500A) removed outlier: 11.815A pdb=" N ILE E 453 " --> pdb=" O LEU E 288 " (cutoff:3.500A) removed outlier: 10.294A pdb=" N GLU E 290 " --> pdb=" O GLY E 451 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N GLY E 451 " --> pdb=" O GLU E 290 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N ASN E 300 " --> pdb=" O GLY E 441 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N GLY E 441 " --> pdb=" O ASN E 300 " (cutoff:3.500A) removed outlier: 6.512A pdb=" N ILE E 358 " --> pdb=" O GLU E 466 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE E 468 " --> pdb=" O ILE E 358 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N ARG E 360 " --> pdb=" O PHE E 468 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 393 through 395 removed outlier: 6.512A pdb=" N ILE E 358 " --> pdb=" O GLU E 466 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N PHE E 468 " --> pdb=" O ILE E 358 " (cutoff:3.500A) removed outlier: 6.533A pdb=" N ARG E 360 " --> pdb=" O PHE E 468 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N LEU E 260 " --> pdb=" O THR E 450 " (cutoff:3.500A) 672 hydrogen bonds defined for protein. 1791 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: 5.70 Time building geometry restraints manager: 6.03 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 3408 1.32 - 1.45: 4543 1.45 - 1.58: 7118 1.58 - 1.72: 3 1.72 - 1.85: 129 Bond restraints: 15201 Sorted by residual: bond pdb=" CB HIS A 374 " pdb=" CG HIS A 374 " ideal model delta sigma weight residual 1.497 1.416 0.081 1.40e-02 5.10e+03 3.33e+01 bond pdb=" CB HIS C 374 " pdb=" CG HIS C 374 " ideal model delta sigma weight residual 1.497 1.417 0.080 1.40e-02 5.10e+03 3.29e+01 bond pdb=" CB HIS E 374 " pdb=" CG HIS E 374 " ideal model delta sigma weight residual 1.497 1.417 0.080 1.40e-02 5.10e+03 3.26e+01 bond pdb=" NE1 TRP C 479 " pdb=" CE2 TRP C 479 " ideal model delta sigma weight residual 1.370 1.320 0.050 1.10e-02 8.26e+03 2.05e+01 bond pdb=" NE1 TRP A 479 " pdb=" CE2 TRP A 479 " ideal model delta sigma weight residual 1.370 1.321 0.049 1.10e-02 8.26e+03 2.02e+01 ... (remaining 15196 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.78: 15903 1.78 - 3.56: 3692 3.56 - 5.34: 814 5.34 - 7.12: 192 7.12 - 8.90: 36 Bond angle restraints: 20637 Sorted by residual: angle pdb=" C ARG A 298 " pdb=" N PRO A 299 " pdb=" CA PRO A 299 " ideal model delta sigma weight residual 119.56 128.46 -8.90 1.01e+00 9.80e-01 7.77e+01 angle pdb=" C ARG C 298 " pdb=" N PRO C 299 " pdb=" CA PRO C 299 " ideal model delta sigma weight residual 119.56 128.46 -8.90 1.01e+00 9.80e-01 7.76e+01 angle pdb=" C ARG E 298 " pdb=" N PRO E 299 " pdb=" CA PRO E 299 " ideal model delta sigma weight residual 119.56 128.42 -8.86 1.01e+00 9.80e-01 7.70e+01 angle pdb=" N GLN A 258 " pdb=" CA GLN A 258 " pdb=" C GLN A 258 " ideal model delta sigma weight residual 111.36 118.69 -7.33 1.09e+00 8.42e-01 4.52e+01 angle pdb=" N GLN C 258 " pdb=" CA GLN C 258 " pdb=" C GLN C 258 " ideal model delta sigma weight residual 111.36 118.68 -7.32 1.09e+00 8.42e-01 4.51e+01 ... (remaining 20632 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.58: 10030 21.58 - 43.15: 305 43.15 - 64.73: 66 64.73 - 86.30: 33 86.30 - 107.88: 12 Dihedral angle restraints: 10446 sinusoidal: 5508 harmonic: 4938 Sorted by residual: dihedral pdb=" CB CYS E 378 " pdb=" SG CYS E 378 " pdb=" SG CYS E 445 " pdb=" CB CYS E 445 " ideal model delta sinusoidal sigma weight residual -86.00 -134.94 48.94 1 1.00e+01 1.00e-02 3.29e+01 dihedral pdb=" CB CYS A 378 " pdb=" SG CYS A 378 " pdb=" SG CYS A 445 " pdb=" CB CYS A 445 " ideal model delta sinusoidal sigma weight residual -86.00 -134.90 48.90 1 1.00e+01 1.00e-02 3.29e+01 dihedral pdb=" CB CYS C 378 " pdb=" SG CYS C 378 " pdb=" SG CYS C 445 " pdb=" CB CYS C 445 " ideal model delta sinusoidal sigma weight residual -86.00 -134.89 48.89 1 1.00e+01 1.00e-02 3.29e+01 ... (remaining 10443 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.119: 2044 0.119 - 0.239: 545 0.239 - 0.358: 36 0.358 - 0.478: 0 0.478 - 0.597: 3 Chirality restraints: 2628 Sorted by residual: chirality pdb=" C1 BMA G 3 " pdb=" O4 NAG G 2 " pdb=" C2 BMA G 3 " pdb=" O5 BMA G 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.60 0.20 2.00e-02 2.50e+03 1.01e+02 chirality pdb=" C1 BMA Q 3 " pdb=" O4 NAG Q 2 " pdb=" C2 BMA Q 3 " pdb=" O5 BMA Q 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.60 0.20 2.00e-02 2.50e+03 1.00e+02 chirality pdb=" C1 BMA a 3 " pdb=" O4 NAG a 2 " pdb=" C2 BMA a 3 " pdb=" O5 BMA a 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.60 0.20 2.00e-02 2.50e+03 9.79e+01 ... (remaining 2625 not shown) Planarity restraints: 2547 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN F 611 " -0.064 2.00e-02 2.50e+03 6.70e-02 5.62e+01 pdb=" CG ASN F 611 " 0.025 2.00e-02 2.50e+03 pdb=" OD1 ASN F 611 " 0.015 2.00e-02 2.50e+03 pdb=" ND2 ASN F 611 " 0.105 2.00e-02 2.50e+03 pdb=" C1 NAG F 703 " -0.081 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 611 " -0.064 2.00e-02 2.50e+03 6.70e-02 5.60e+01 pdb=" CG ASN B 611 " 0.025 2.00e-02 2.50e+03 pdb=" OD1 ASN B 611 " 0.015 2.00e-02 2.50e+03 pdb=" ND2 ASN B 611 " 0.105 2.00e-02 2.50e+03 pdb=" C1 NAG B 703 " -0.080 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN D 611 " -0.064 2.00e-02 2.50e+03 6.69e-02 5.59e+01 pdb=" CG ASN D 611 " 0.025 2.00e-02 2.50e+03 pdb=" OD1 ASN D 611 " 0.015 2.00e-02 2.50e+03 pdb=" ND2 ASN D 611 " 0.105 2.00e-02 2.50e+03 pdb=" C1 NAG D 703 " -0.080 2.00e-02 2.50e+03 ... (remaining 2544 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 3526 2.78 - 3.31: 13398 3.31 - 3.84: 24752 3.84 - 4.37: 29411 4.37 - 4.90: 46903 Nonbonded interactions: 117990 Sorted by model distance: nonbonded pdb=" OG1 THR A 37 " pdb=" OG1 THR A 499 " model vdw 2.247 3.040 nonbonded pdb=" OG1 THR C 37 " pdb=" OG1 THR C 499 " model vdw 2.247 3.040 nonbonded pdb=" OG1 THR E 37 " pdb=" OG1 THR E 499 " model vdw 2.248 3.040 nonbonded pdb=" N ASN C 355 " pdb=" OD1 ASN C 355 " model vdw 2.391 3.120 nonbonded pdb=" N ASN E 355 " pdb=" OD1 ASN E 355 " model vdw 2.391 3.120 ... (remaining 117985 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'Q' selection = chain 'a' } ncs_group { reference = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.650 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: 0.000 Extract box with map and model: 0.450 Check model and map are aligned: 0.110 Set scattering table: 0.150 Process input model: 38.950 Find NCS groups from input model: 0.790 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 44.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8257 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 : 0.020 0.113 15201 Z= 1.299 Angle : 1.694 8.904 20637 Z= 1.071 Chirality : 0.100 0.597 2628 Planarity : 0.009 0.039 2484 Dihedral : 11.834 107.876 7149 Min Nonbonded Distance : 2.247 Molprobity Statistics. All-atom Clashscore : 1.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 0.20 % Allowed : 0.39 % Favored : 99.41 % 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: 0.90 (0.19), residues: 1674 helix: -0.13 (0.24), residues: 420 sheet: 1.34 (0.22), residues: 411 loop : 0.79 (0.20), residues: 843 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.010 TRP E 96 HIS 0.008 0.003 HIS B 585 PHE 0.028 0.006 PHE A 383 TYR 0.068 0.008 TYR B 638 ARG 0.006 0.001 ARG A 192 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 456 time to evaluate : 1.854 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 51 THR cc_start: 0.8996 (m) cc_final: 0.8660 (p) REVERT: A 180 ASP cc_start: 0.8917 (m-30) cc_final: 0.8615 (m-30) REVERT: A 195 ASN cc_start: 0.9275 (p0) cc_final: 0.9019 (p0) REVERT: A 233 PHE cc_start: 0.9195 (t80) cc_final: 0.8699 (t80) REVERT: A 300 ASN cc_start: 0.8908 (m-40) cc_final: 0.7756 (p0) REVERT: B 530 MET cc_start: 0.8896 (mtp) cc_final: 0.8457 (mtp) REVERT: B 536 THR cc_start: 0.8683 (p) cc_final: 0.8124 (t) REVERT: B 540 GLN cc_start: 0.9170 (mp-120) cc_final: 0.8879 (mp10) REVERT: B 543 ASN cc_start: 0.8475 (m-40) cc_final: 0.7970 (t0) REVERT: B 591 GLN cc_start: 0.9328 (tt0) cc_final: 0.8870 (tt0) REVERT: B 615 SER cc_start: 0.8959 (t) cc_final: 0.8655 (m) REVERT: B 617 ARG cc_start: 0.7662 (ttm-80) cc_final: 0.6978 (mmm-85) REVERT: B 618 ASN cc_start: 0.6401 (m110) cc_final: 0.6179 (m110) REVERT: B 626 MET cc_start: 0.8237 (mmm) cc_final: 0.7674 (tpt) REVERT: C 51 THR cc_start: 0.9008 (m) cc_final: 0.8622 (p) REVERT: C 180 ASP cc_start: 0.8995 (m-30) cc_final: 0.8767 (m-30) REVERT: C 195 ASN cc_start: 0.9257 (p0) cc_final: 0.8998 (p0) REVERT: C 233 PHE cc_start: 0.9200 (t80) cc_final: 0.8900 (t80) REVERT: C 251 ILE cc_start: 0.9153 (mt) cc_final: 0.8795 (mm) REVERT: C 300 ASN cc_start: 0.8930 (m-40) cc_final: 0.7873 (p0) REVERT: C 423 ILE cc_start: 0.9534 (mt) cc_final: 0.9267 (mt) REVERT: D 536 THR cc_start: 0.8298 (p) cc_final: 0.7780 (t) REVERT: D 540 GLN cc_start: 0.9228 (mp-120) cc_final: 0.8889 (mp10) REVERT: D 543 ASN cc_start: 0.8388 (m-40) cc_final: 0.7805 (t0) REVERT: D 614 TRP cc_start: 0.8207 (m-10) cc_final: 0.7737 (m-10) REVERT: D 615 SER cc_start: 0.9012 (t) cc_final: 0.8636 (m) REVERT: D 617 ARG cc_start: 0.7542 (ttm-80) cc_final: 0.7203 (mmm-85) REVERT: E 51 THR cc_start: 0.9040 (m) cc_final: 0.8686 (p) REVERT: E 180 ASP cc_start: 0.9083 (m-30) cc_final: 0.8810 (m-30) REVERT: E 195 ASN cc_start: 0.9224 (p0) cc_final: 0.9006 (p0) REVERT: E 233 PHE cc_start: 0.9110 (t80) cc_final: 0.8641 (t80) REVERT: E 256 SER cc_start: 0.8245 (p) cc_final: 0.7921 (p) REVERT: E 300 ASN cc_start: 0.8959 (m-40) cc_final: 0.8690 (m-40) REVERT: F 530 MET cc_start: 0.8869 (mtp) cc_final: 0.8469 (mtp) REVERT: F 536 THR cc_start: 0.8654 (p) cc_final: 0.8041 (t) REVERT: F 540 GLN cc_start: 0.9253 (mp-120) cc_final: 0.8876 (mp10) REVERT: F 543 ASN cc_start: 0.8447 (m-40) cc_final: 0.8153 (t0) REVERT: F 615 SER cc_start: 0.8697 (t) cc_final: 0.8390 (m) REVERT: F 617 ARG cc_start: 0.7583 (ttm-80) cc_final: 0.7123 (mmm-85) REVERT: F 643 TYR cc_start: 0.8769 (m-10) cc_final: 0.8092 (m-10) outliers start: 3 outliers final: 3 residues processed: 459 average time/residue: 0.2374 time to fit residues: 159.8183 Evaluate side-chains 269 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 266 time to evaluate : 1.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 141 optimal weight: 5.9990 chunk 127 optimal weight: 0.9990 chunk 70 optimal weight: 7.9990 chunk 43 optimal weight: 6.9990 chunk 85 optimal weight: 6.9990 chunk 68 optimal weight: 3.9990 chunk 131 optimal weight: 6.9990 chunk 50 optimal weight: 5.9990 chunk 80 optimal weight: 2.9990 chunk 98 optimal weight: 0.9990 chunk 152 optimal weight: 8.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 185 ASN A 422 GLN ** B 658 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 185 ASN C 422 GLN D 630 GLN E 185 ASN E 188 ASN E 422 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8331 moved from start: 0.2874 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 15201 Z= 0.315 Angle : 0.738 8.921 20637 Z= 0.380 Chirality : 0.048 0.238 2628 Planarity : 0.005 0.056 2484 Dihedral : 9.354 78.989 3933 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.43 % Favored : 98.57 % Rotamer: Outliers : 0.39 % Allowed : 2.36 % Favored : 97.24 % 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: 1.34 (0.20), residues: 1674 helix: 1.47 (0.27), residues: 393 sheet: 1.45 (0.24), residues: 411 loop : 0.45 (0.20), residues: 870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.003 TRP A 479 HIS 0.008 0.001 HIS A 105 PHE 0.016 0.002 PHE C 176 TYR 0.034 0.002 TYR B 643 ARG 0.013 0.001 ARG F 617 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 344 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 338 time to evaluate : 1.807 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 51 THR cc_start: 0.9043 (m) cc_final: 0.8542 (p) REVERT: A 217 TYR cc_start: 0.8987 (m-80) cc_final: 0.8480 (m-80) REVERT: A 256 SER cc_start: 0.8248 (p) cc_final: 0.8015 (p) REVERT: B 536 THR cc_start: 0.8418 (p) cc_final: 0.8018 (t) REVERT: B 542 ARG cc_start: 0.8415 (ttm-80) cc_final: 0.7346 (ttm-80) REVERT: B 543 ASN cc_start: 0.8419 (m-40) cc_final: 0.7974 (t0) REVERT: B 615 SER cc_start: 0.8622 (t) cc_final: 0.8251 (m) REVERT: B 656 ASN cc_start: 0.8751 (m-40) cc_final: 0.8514 (m110) REVERT: C 114 GLN cc_start: 0.8746 (tp40) cc_final: 0.8515 (tp40) REVERT: C 233 PHE cc_start: 0.9202 (t80) cc_final: 0.8968 (t80) REVERT: C 251 ILE cc_start: 0.9175 (mt) cc_final: 0.8883 (mm) REVERT: C 256 SER cc_start: 0.8270 (p) cc_final: 0.8042 (p) REVERT: C 300 ASN cc_start: 0.8189 (m-40) cc_final: 0.7909 (m-40) REVERT: C 356 ASN cc_start: 0.8335 (p0) cc_final: 0.8110 (p0) REVERT: C 427 TRP cc_start: 0.8399 (m-90) cc_final: 0.8094 (m100) REVERT: C 479 TRP cc_start: 0.8466 (m-10) cc_final: 0.7991 (m-10) REVERT: D 536 THR cc_start: 0.8186 (p) cc_final: 0.7928 (t) REVERT: D 543 ASN cc_start: 0.8421 (m-40) cc_final: 0.7905 (t0) REVERT: D 614 TRP cc_start: 0.8310 (m-10) cc_final: 0.7827 (m-10) REVERT: D 615 SER cc_start: 0.8609 (t) cc_final: 0.8276 (m) REVERT: D 638 TYR cc_start: 0.8321 (m-80) cc_final: 0.8044 (m-10) REVERT: D 654 GLU cc_start: 0.8250 (mt-10) cc_final: 0.7999 (mt-10) REVERT: E 51 THR cc_start: 0.9195 (m) cc_final: 0.8773 (p) REVERT: E 180 ASP cc_start: 0.9075 (m-30) cc_final: 0.8804 (m-30) REVERT: E 256 SER cc_start: 0.8289 (p) cc_final: 0.8088 (p) REVERT: E 447 SER cc_start: 0.9345 (m) cc_final: 0.8994 (p) REVERT: E 479 TRP cc_start: 0.8439 (m-10) cc_final: 0.8161 (m-10) REVERT: F 536 THR cc_start: 0.8274 (p) cc_final: 0.7989 (t) REVERT: F 543 ASN cc_start: 0.8437 (m-40) cc_final: 0.8134 (t0) REVERT: F 615 SER cc_start: 0.8568 (t) cc_final: 0.8252 (m) REVERT: F 618 ASN cc_start: 0.5865 (m110) cc_final: 0.5643 (m110) REVERT: F 621 GLU cc_start: 0.8321 (tm-30) cc_final: 0.7928 (tm-30) REVERT: F 638 TYR cc_start: 0.8136 (m-80) cc_final: 0.7902 (m-10) outliers start: 6 outliers final: 0 residues processed: 341 average time/residue: 0.2244 time to fit residues: 117.5153 Evaluate side-chains 238 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 238 time to evaluate : 1.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 84 optimal weight: 9.9990 chunk 47 optimal weight: 0.9980 chunk 126 optimal weight: 4.9990 chunk 103 optimal weight: 8.9990 chunk 42 optimal weight: 5.9990 chunk 152 optimal weight: 30.0000 chunk 165 optimal weight: 6.9990 chunk 136 optimal weight: 2.9990 chunk 151 optimal weight: 1.9990 chunk 52 optimal weight: 9.9990 chunk 122 optimal weight: 20.0000 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 HIS A 99 ASN A 170 GLN A 188 ASN A 216 HIS B 658 GLN C 85 HIS C 170 GLN C 216 HIS E 85 HIS E 170 GLN E 216 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8410 moved from start: 0.3769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 15201 Z= 0.326 Angle : 0.685 11.719 20637 Z= 0.358 Chirality : 0.047 0.269 2628 Planarity : 0.004 0.053 2484 Dihedral : 8.610 75.929 3933 Min Nonbonded Distance : 2.430 Molprobity Statistics. All-atom Clashscore : 6.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 0.39 % Allowed : 2.49 % Favored : 97.11 % 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: 1.08 (0.20), residues: 1674 helix: 1.62 (0.27), residues: 393 sheet: 1.09 (0.23), residues: 453 loop : 0.14 (0.21), residues: 828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP A 479 HIS 0.005 0.001 HIS A 216 PHE 0.013 0.002 PHE C 53 TYR 0.018 0.002 TYR D 643 ARG 0.008 0.001 ARG B 542 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 289 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 283 time to evaluate : 1.546 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 51 THR cc_start: 0.9284 (m) cc_final: 0.8846 (p) REVERT: A 180 ASP cc_start: 0.8977 (m-30) cc_final: 0.8664 (m-30) REVERT: B 536 THR cc_start: 0.8543 (p) cc_final: 0.8215 (t) REVERT: B 615 SER cc_start: 0.8545 (t) cc_final: 0.7985 (m) REVERT: C 251 ILE cc_start: 0.9238 (mt) cc_final: 0.8903 (pt) REVERT: C 256 SER cc_start: 0.8520 (p) cc_final: 0.8254 (p) REVERT: C 342 LEU cc_start: 0.9325 (mm) cc_final: 0.8710 (tp) REVERT: D 543 ASN cc_start: 0.8521 (m-40) cc_final: 0.8001 (t0) REVERT: D 614 TRP cc_start: 0.8492 (m-10) cc_final: 0.7604 (m-10) REVERT: D 615 SER cc_start: 0.8765 (t) cc_final: 0.8303 (m) REVERT: D 617 ARG cc_start: 0.7463 (mtp180) cc_final: 0.7223 (mtp180) REVERT: D 638 TYR cc_start: 0.8128 (m-80) cc_final: 0.7791 (m-10) REVERT: D 642 ILE cc_start: 0.9574 (mm) cc_final: 0.9313 (mm) REVERT: E 51 THR cc_start: 0.9309 (m) cc_final: 0.8898 (p) REVERT: E 256 SER cc_start: 0.8459 (p) cc_final: 0.8213 (p) REVERT: E 342 LEU cc_start: 0.9340 (mm) cc_final: 0.8711 (tp) REVERT: E 356 ASN cc_start: 0.8386 (p0) cc_final: 0.8167 (p0) REVERT: F 536 THR cc_start: 0.8482 (p) cc_final: 0.8222 (t) REVERT: F 543 ASN cc_start: 0.8553 (m-40) cc_final: 0.8113 (t0) REVERT: F 615 SER cc_start: 0.8698 (t) cc_final: 0.8194 (m) REVERT: F 617 ARG cc_start: 0.8045 (mtp180) cc_final: 0.6760 (mtp180) REVERT: F 621 GLU cc_start: 0.8701 (tm-30) cc_final: 0.8108 (tm-30) REVERT: F 638 TYR cc_start: 0.8092 (m-80) cc_final: 0.7629 (m-10) outliers start: 6 outliers final: 2 residues processed: 287 average time/residue: 0.2335 time to fit residues: 103.7076 Evaluate side-chains 215 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 213 time to evaluate : 1.825 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 151 optimal weight: 9.9990 chunk 114 optimal weight: 6.9990 chunk 79 optimal weight: 7.9990 chunk 16 optimal weight: 6.9990 chunk 72 optimal weight: 4.9990 chunk 102 optimal weight: 9.9990 chunk 153 optimal weight: 0.8980 chunk 162 optimal weight: 0.4980 chunk 80 optimal weight: 4.9990 chunk 145 optimal weight: 0.8980 chunk 43 optimal weight: 3.9990 overall best weight: 2.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 188 ASN ** C 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8392 moved from start: 0.4219 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 15201 Z= 0.232 Angle : 0.630 15.173 20637 Z= 0.326 Chirality : 0.047 0.293 2628 Planarity : 0.004 0.057 2484 Dihedral : 7.857 69.119 3933 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 0.20 % Allowed : 1.64 % Favored : 98.16 % 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: 1.10 (0.21), residues: 1674 helix: 1.79 (0.28), residues: 393 sheet: 1.05 (0.24), residues: 453 loop : 0.11 (0.21), residues: 828 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP C 479 HIS 0.008 0.001 HIS A 105 PHE 0.011 0.001 PHE C 176 TYR 0.041 0.002 TYR B 638 ARG 0.008 0.000 ARG A 476 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 247 time to evaluate : 1.799 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 51 THR cc_start: 0.9193 (m) cc_final: 0.8963 (p) REVERT: A 180 ASP cc_start: 0.8974 (m-30) cc_final: 0.8709 (m-30) REVERT: A 256 SER cc_start: 0.8269 (p) cc_final: 0.8057 (p) REVERT: B 536 THR cc_start: 0.8450 (p) cc_final: 0.8227 (t) REVERT: B 614 TRP cc_start: 0.8114 (m-10) cc_final: 0.7869 (m-90) REVERT: B 615 SER cc_start: 0.8357 (t) cc_final: 0.7897 (m) REVERT: C 51 THR cc_start: 0.9307 (m) cc_final: 0.8993 (p) REVERT: C 114 GLN cc_start: 0.8715 (tp-100) cc_final: 0.8335 (tp40) REVERT: C 342 LEU cc_start: 0.9237 (mm) cc_final: 0.8646 (tp) REVERT: D 543 ASN cc_start: 0.8438 (m-40) cc_final: 0.8008 (t0) REVERT: D 614 TRP cc_start: 0.8540 (m-10) cc_final: 0.7540 (m-10) REVERT: D 615 SER cc_start: 0.8507 (t) cc_final: 0.7893 (m) REVERT: D 638 TYR cc_start: 0.8033 (m-80) cc_final: 0.7649 (m-10) REVERT: D 642 ILE cc_start: 0.9554 (mm) cc_final: 0.9311 (mm) REVERT: E 51 THR cc_start: 0.9368 (m) cc_final: 0.8993 (p) REVERT: E 114 GLN cc_start: 0.8888 (tp40) cc_final: 0.8510 (tp40) REVERT: E 195 ASN cc_start: 0.8739 (p0) cc_final: 0.8408 (p0) REVERT: E 217 TYR cc_start: 0.8864 (m-10) cc_final: 0.8622 (m-80) REVERT: E 256 SER cc_start: 0.8462 (p) cc_final: 0.8261 (p) REVERT: E 342 LEU cc_start: 0.9227 (mm) cc_final: 0.8673 (tp) REVERT: F 543 ASN cc_start: 0.8519 (m-40) cc_final: 0.8130 (t0) REVERT: F 615 SER cc_start: 0.8623 (t) cc_final: 0.8084 (m) REVERT: F 617 ARG cc_start: 0.7972 (mtp180) cc_final: 0.7356 (mmm-85) REVERT: F 621 GLU cc_start: 0.8633 (tm-30) cc_final: 0.8219 (tm-30) REVERT: F 638 TYR cc_start: 0.7909 (m-80) cc_final: 0.7426 (m-10) outliers start: 3 outliers final: 2 residues processed: 249 average time/residue: 0.2267 time to fit residues: 87.7375 Evaluate side-chains 209 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 207 time to evaluate : 1.763 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 135 optimal weight: 4.9990 chunk 92 optimal weight: 6.9990 chunk 2 optimal weight: 10.0000 chunk 120 optimal weight: 0.0770 chunk 67 optimal weight: 8.9990 chunk 138 optimal weight: 0.9980 chunk 112 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 82 optimal weight: 0.8980 chunk 145 optimal weight: 0.8980 chunk 40 optimal weight: 0.8980 overall best weight: 0.7538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 653 GLN ** C 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8353 moved from start: 0.4440 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.037 15201 Z= 0.160 Angle : 0.584 11.137 20637 Z= 0.302 Chirality : 0.046 0.298 2628 Planarity : 0.004 0.052 2484 Dihedral : 7.423 63.693 3933 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 6.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % 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: 1.15 (0.20), residues: 1674 helix: 1.83 (0.27), residues: 393 sheet: 1.29 (0.25), residues: 411 loop : 0.07 (0.21), residues: 870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.001 TRP A 479 HIS 0.004 0.001 HIS A 105 PHE 0.008 0.001 PHE E 176 TYR 0.027 0.001 TYR A 486 ARG 0.002 0.000 ARG B 542 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 258 time to evaluate : 1.785 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: A 180 ASP cc_start: 0.8946 (m-30) cc_final: 0.8730 (m-30) REVERT: A 284 ILE cc_start: 0.9476 (mm) cc_final: 0.9117 (tt) REVERT: B 614 TRP cc_start: 0.8072 (m-10) cc_final: 0.7710 (m-10) REVERT: B 642 ILE cc_start: 0.9535 (mm) cc_final: 0.9321 (mm) REVERT: C 51 THR cc_start: 0.9288 (m) cc_final: 0.9042 (p) REVERT: C 114 GLN cc_start: 0.8662 (tp-100) cc_final: 0.8347 (tp40) REVERT: C 342 LEU cc_start: 0.9176 (mm) cc_final: 0.8526 (tp) REVERT: D 543 ASN cc_start: 0.8490 (m-40) cc_final: 0.8145 (t0) REVERT: D 614 TRP cc_start: 0.8552 (m-10) cc_final: 0.7694 (m-10) REVERT: D 615 SER cc_start: 0.8414 (t) cc_final: 0.7787 (m) REVERT: D 638 TYR cc_start: 0.7859 (m-80) cc_final: 0.7387 (m-10) REVERT: D 642 ILE cc_start: 0.9514 (mm) cc_final: 0.9259 (mm) REVERT: E 51 THR cc_start: 0.9382 (m) cc_final: 0.9028 (p) REVERT: E 195 ASN cc_start: 0.8630 (p0) cc_final: 0.8201 (p0) REVERT: E 256 SER cc_start: 0.8523 (p) cc_final: 0.8258 (p) REVERT: E 423 ILE cc_start: 0.9541 (mt) cc_final: 0.9255 (mt) REVERT: F 535 MET cc_start: 0.8709 (mmp) cc_final: 0.8443 (mmt) REVERT: F 543 ASN cc_start: 0.8450 (m-40) cc_final: 0.8099 (t0) REVERT: F 615 SER cc_start: 0.8523 (t) cc_final: 0.7852 (m) REVERT: F 617 ARG cc_start: 0.7900 (mtp180) cc_final: 0.7444 (mmm-85) REVERT: F 621 GLU cc_start: 0.8608 (tm-30) cc_final: 0.8336 (tm-30) REVERT: F 633 LYS cc_start: 0.8826 (mtpp) cc_final: 0.8623 (tptm) REVERT: F 638 TYR cc_start: 0.7827 (m-80) cc_final: 0.7359 (m-10) outliers start: 0 outliers final: 0 residues processed: 258 average time/residue: 0.2251 time to fit residues: 90.8368 Evaluate side-chains 210 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 210 time to evaluate : 1.644 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 54 optimal weight: 4.9990 chunk 146 optimal weight: 4.9990 chunk 32 optimal weight: 6.9990 chunk 95 optimal weight: 7.9990 chunk 40 optimal weight: 3.9990 chunk 162 optimal weight: 3.9990 chunk 134 optimal weight: 0.0040 chunk 75 optimal weight: 20.0000 chunk 13 optimal weight: 0.5980 chunk 53 optimal weight: 6.9990 chunk 85 optimal weight: 7.9990 overall best weight: 2.7198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 570 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 656 ASN ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 374 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8409 moved from start: 0.4630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 15201 Z= 0.258 Angle : 0.619 11.487 20637 Z= 0.319 Chirality : 0.047 0.268 2628 Planarity : 0.004 0.067 2484 Dihedral : 7.207 57.204 3933 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 7.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.51 % Favored : 97.49 % Rotamer: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % 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: 1.09 (0.21), residues: 1674 helix: 1.81 (0.28), residues: 375 sheet: 1.25 (0.25), residues: 405 loop : 0.06 (0.21), residues: 894 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRP A 479 HIS 0.004 0.001 HIS E 105 PHE 0.011 0.001 PHE C 176 TYR 0.044 0.002 TYR B 638 ARG 0.003 0.000 ARG C 476 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 252 time to evaluate : 1.616 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 180 ASP cc_start: 0.8991 (m-30) cc_final: 0.8784 (m-30) REVERT: A 256 SER cc_start: 0.8376 (p) cc_final: 0.8078 (p) REVERT: A 284 ILE cc_start: 0.9490 (mm) cc_final: 0.9184 (tt) REVERT: B 530 MET cc_start: 0.9203 (mmm) cc_final: 0.8257 (mmt) REVERT: C 51 THR cc_start: 0.9340 (m) cc_final: 0.9066 (p) REVERT: C 114 GLN cc_start: 0.8737 (tp-100) cc_final: 0.8529 (tp40) REVERT: C 426 MET cc_start: 0.8623 (mmm) cc_final: 0.8342 (mmt) REVERT: C 434 MET cc_start: 0.8488 (ttm) cc_final: 0.8235 (mtp) REVERT: D 540 GLN cc_start: 0.8908 (mp-120) cc_final: 0.8563 (mp10) REVERT: D 614 TRP cc_start: 0.8662 (m-10) cc_final: 0.7683 (m-10) REVERT: D 615 SER cc_start: 0.8370 (t) cc_final: 0.7585 (m) REVERT: D 638 TYR cc_start: 0.8070 (m-80) cc_final: 0.7605 (m-10) REVERT: D 642 ILE cc_start: 0.9550 (mm) cc_final: 0.9311 (mm) REVERT: E 51 THR cc_start: 0.9398 (m) cc_final: 0.9089 (p) REVERT: E 180 ASP cc_start: 0.9064 (m-30) cc_final: 0.8839 (m-30) REVERT: E 195 ASN cc_start: 0.8716 (p0) cc_final: 0.8333 (p0) REVERT: E 256 SER cc_start: 0.8579 (p) cc_final: 0.8316 (p) REVERT: E 423 ILE cc_start: 0.9586 (mt) cc_final: 0.9237 (mt) REVERT: F 530 MET cc_start: 0.9242 (mmm) cc_final: 0.8588 (mmt) REVERT: F 535 MET cc_start: 0.8786 (mmp) cc_final: 0.8491 (mmt) REVERT: F 543 ASN cc_start: 0.8442 (m-40) cc_final: 0.8070 (t0) REVERT: F 615 SER cc_start: 0.8602 (t) cc_final: 0.7946 (m) REVERT: F 617 ARG cc_start: 0.7848 (mtp180) cc_final: 0.7402 (mmm-85) REVERT: F 633 LYS cc_start: 0.8891 (mtpp) cc_final: 0.8629 (tptm) outliers start: 0 outliers final: 0 residues processed: 252 average time/residue: 0.2274 time to fit residues: 89.8278 Evaluate side-chains 202 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 202 time to evaluate : 1.704 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 156 optimal weight: 9.9990 chunk 18 optimal weight: 6.9990 chunk 92 optimal weight: 3.9990 chunk 118 optimal weight: 5.9990 chunk 91 optimal weight: 5.9990 chunk 136 optimal weight: 10.0000 chunk 90 optimal weight: 5.9990 chunk 161 optimal weight: 6.9990 chunk 101 optimal weight: 8.9990 chunk 98 optimal weight: 5.9990 chunk 74 optimal weight: 6.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 570 HIS C 66 HIS D 570 HIS ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 570 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8510 moved from start: 0.4997 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.064 15201 Z= 0.456 Angle : 0.752 14.367 20637 Z= 0.386 Chirality : 0.050 0.268 2628 Planarity : 0.005 0.057 2484 Dihedral : 7.228 58.843 3933 Min Nonbonded Distance : 2.448 Molprobity Statistics. All-atom Clashscore : 9.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 0.00 % Allowed : 2.30 % Favored : 97.70 % 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: 0.54 (0.20), residues: 1674 helix: 1.08 (0.27), residues: 411 sheet: 1.26 (0.25), residues: 396 loop : -0.40 (0.20), residues: 867 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.003 TRP A 479 HIS 0.007 0.002 HIS A 374 PHE 0.015 0.002 PHE E 376 TYR 0.039 0.002 TYR B 638 ARG 0.006 0.001 ARG F 617 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 222 time to evaluate : 1.715 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 100 MET cc_start: 0.8764 (mmm) cc_final: 0.8523 (tpp) REVERT: A 104 MET cc_start: 0.9000 (tpp) cc_final: 0.8774 (tpp) REVERT: A 180 ASP cc_start: 0.9039 (m-30) cc_final: 0.8766 (m-30) REVERT: A 247 CYS cc_start: 0.5763 (p) cc_final: 0.5524 (p) REVERT: A 256 SER cc_start: 0.8698 (p) cc_final: 0.8385 (p) REVERT: A 284 ILE cc_start: 0.9504 (mm) cc_final: 0.9269 (tt) REVERT: B 530 MET cc_start: 0.9100 (mmm) cc_final: 0.8809 (mmt) REVERT: B 614 TRP cc_start: 0.8344 (m-10) cc_final: 0.7878 (m-90) REVERT: C 114 GLN cc_start: 0.8869 (tp-100) cc_final: 0.8523 (tp40) REVERT: C 247 CYS cc_start: 0.5346 (p) cc_final: 0.5102 (p) REVERT: C 284 ILE cc_start: 0.9605 (mt) cc_final: 0.9307 (tt) REVERT: D 530 MET cc_start: 0.9200 (mmm) cc_final: 0.8817 (mmt) REVERT: D 601 LYS cc_start: 0.8790 (mptt) cc_final: 0.8586 (mmtm) REVERT: D 615 SER cc_start: 0.8516 (t) cc_final: 0.7765 (m) REVERT: D 638 TYR cc_start: 0.8287 (m-80) cc_final: 0.7972 (m-10) REVERT: E 180 ASP cc_start: 0.9134 (m-30) cc_final: 0.8918 (m-30) REVERT: E 195 ASN cc_start: 0.8910 (p0) cc_final: 0.8628 (p0) REVERT: E 256 SER cc_start: 0.8885 (p) cc_final: 0.8640 (p) REVERT: E 423 ILE cc_start: 0.9611 (mt) cc_final: 0.9137 (mt) REVERT: F 530 MET cc_start: 0.9115 (mmm) cc_final: 0.8478 (mmt) REVERT: F 535 MET cc_start: 0.8956 (mmp) cc_final: 0.8591 (mmt) outliers start: 0 outliers final: 0 residues processed: 222 average time/residue: 0.2280 time to fit residues: 79.3431 Evaluate side-chains 189 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 189 time to evaluate : 1.617 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 100 optimal weight: 7.9990 chunk 64 optimal weight: 2.9990 chunk 96 optimal weight: 20.0000 chunk 48 optimal weight: 0.9990 chunk 31 optimal weight: 9.9990 chunk 102 optimal weight: 3.9990 chunk 110 optimal weight: 4.9990 chunk 80 optimal weight: 6.9990 chunk 15 optimal weight: 0.9990 chunk 127 optimal weight: 6.9990 chunk 147 optimal weight: 10.0000 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8450 moved from start: 0.5174 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 15201 Z= 0.259 Angle : 0.646 12.327 20637 Z= 0.334 Chirality : 0.047 0.287 2628 Planarity : 0.004 0.066 2484 Dihedral : 6.203 55.184 3933 Min Nonbonded Distance : 2.366 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 0.00 % Allowed : 0.72 % Favored : 99.28 % 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: 0.55 (0.20), residues: 1674 helix: 1.38 (0.27), residues: 396 sheet: 0.88 (0.25), residues: 408 loop : -0.32 (0.21), residues: 870 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.002 TRP A 479 HIS 0.005 0.001 HIS E 374 PHE 0.011 0.001 PHE E 376 TYR 0.032 0.002 TYR B 638 ARG 0.005 0.000 ARG B 542 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 231 time to evaluate : 1.677 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 180 ASP cc_start: 0.9037 (m-30) cc_final: 0.8832 (m-30) REVERT: A 217 TYR cc_start: 0.8661 (m-10) cc_final: 0.8276 (m-10) REVERT: A 256 SER cc_start: 0.8608 (p) cc_final: 0.8304 (p) REVERT: B 530 MET cc_start: 0.9032 (mmm) cc_final: 0.8490 (mmt) REVERT: B 614 TRP cc_start: 0.8130 (m-10) cc_final: 0.7580 (m-90) REVERT: B 615 SER cc_start: 0.8404 (t) cc_final: 0.7861 (m) REVERT: C 114 GLN cc_start: 0.8856 (tp-100) cc_final: 0.8634 (tp40) REVERT: C 256 SER cc_start: 0.8644 (p) cc_final: 0.8411 (p) REVERT: C 284 ILE cc_start: 0.9626 (mt) cc_final: 0.9406 (tt) REVERT: C 342 LEU cc_start: 0.9243 (mm) cc_final: 0.8642 (tp) REVERT: D 530 MET cc_start: 0.9224 (mmm) cc_final: 0.8728 (mmt) REVERT: D 538 THR cc_start: 0.9065 (p) cc_final: 0.8670 (t) REVERT: D 615 SER cc_start: 0.8461 (t) cc_final: 0.7789 (m) REVERT: D 638 TYR cc_start: 0.8067 (m-80) cc_final: 0.7716 (m-10) REVERT: E 104 MET cc_start: 0.8973 (tpp) cc_final: 0.7692 (tpp) REVERT: E 108 ILE cc_start: 0.9270 (tt) cc_final: 0.9039 (tt) REVERT: E 114 GLN cc_start: 0.8901 (tp40) cc_final: 0.8544 (tp40) REVERT: E 195 ASN cc_start: 0.8765 (p0) cc_final: 0.8454 (p0) REVERT: E 217 TYR cc_start: 0.8671 (m-10) cc_final: 0.7744 (m-10) REVERT: E 256 SER cc_start: 0.8732 (p) cc_final: 0.8473 (p) REVERT: E 423 ILE cc_start: 0.9614 (mt) cc_final: 0.9263 (mt) REVERT: F 530 MET cc_start: 0.9064 (mmm) cc_final: 0.8264 (mmt) REVERT: F 535 MET cc_start: 0.8909 (mmp) cc_final: 0.8585 (mmt) REVERT: F 538 THR cc_start: 0.9003 (p) cc_final: 0.8685 (t) REVERT: F 615 SER cc_start: 0.8764 (t) cc_final: 0.7883 (m) REVERT: F 617 ARG cc_start: 0.7652 (mtp180) cc_final: 0.7185 (mtp180) REVERT: F 633 LYS cc_start: 0.8889 (mtpp) cc_final: 0.8658 (tptm) outliers start: 0 outliers final: 0 residues processed: 231 average time/residue: 0.2357 time to fit residues: 84.5507 Evaluate side-chains 192 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 192 time to evaluate : 1.775 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 155 optimal weight: 6.9990 chunk 141 optimal weight: 1.9990 chunk 150 optimal weight: 8.9990 chunk 90 optimal weight: 10.0000 chunk 65 optimal weight: 1.9990 chunk 118 optimal weight: 0.7980 chunk 46 optimal weight: 4.9990 chunk 136 optimal weight: 7.9990 chunk 142 optimal weight: 3.9990 chunk 99 optimal weight: 5.9990 chunk 159 optimal weight: 4.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 85 HIS E 85 HIS ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8454 moved from start: 0.5323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 15201 Z= 0.260 Angle : 0.628 12.360 20637 Z= 0.325 Chirality : 0.046 0.251 2628 Planarity : 0.004 0.045 2484 Dihedral : 6.091 55.858 3933 Min Nonbonded Distance : 2.405 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.11 % Favored : 96.89 % Rotamer: Outliers : 0.00 % Allowed : 0.26 % Favored : 99.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: 0.51 (0.20), residues: 1674 helix: 1.39 (0.27), residues: 396 sheet: 0.69 (0.25), residues: 420 loop : -0.29 (0.21), residues: 858 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.002 TRP E 479 HIS 0.005 0.001 HIS E 374 PHE 0.011 0.001 PHE E 376 TYR 0.031 0.002 TYR F 638 ARG 0.007 0.000 ARG B 542 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 212 time to evaluate : 2.109 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 161 MET cc_start: 0.9134 (tpp) cc_final: 0.8880 (tpt) REVERT: A 180 ASP cc_start: 0.9029 (m-30) cc_final: 0.8800 (m-30) REVERT: A 217 TYR cc_start: 0.8546 (m-10) cc_final: 0.8320 (m-80) REVERT: A 256 SER cc_start: 0.8646 (p) cc_final: 0.8360 (p) REVERT: B 530 MET cc_start: 0.8982 (mmm) cc_final: 0.8103 (mmt) REVERT: B 631 TRP cc_start: 0.9007 (t-100) cc_final: 0.8785 (t-100) REVERT: C 256 SER cc_start: 0.8556 (p) cc_final: 0.8323 (p) REVERT: C 342 LEU cc_start: 0.9217 (mm) cc_final: 0.8619 (tp) REVERT: D 530 MET cc_start: 0.9200 (mmm) cc_final: 0.8596 (mmt) REVERT: D 538 THR cc_start: 0.9005 (p) cc_final: 0.8633 (t) REVERT: D 615 SER cc_start: 0.8473 (t) cc_final: 0.7639 (m) REVERT: D 638 TYR cc_start: 0.8065 (m-80) cc_final: 0.7738 (m-10) REVERT: E 104 MET cc_start: 0.8729 (tpp) cc_final: 0.7494 (tpp) REVERT: E 180 ASP cc_start: 0.9064 (m-30) cc_final: 0.8736 (m-30) REVERT: E 195 ASN cc_start: 0.8786 (p0) cc_final: 0.8440 (p0) REVERT: E 217 TYR cc_start: 0.8639 (m-10) cc_final: 0.7778 (m-10) REVERT: E 256 SER cc_start: 0.8759 (p) cc_final: 0.8557 (p) REVERT: F 530 MET cc_start: 0.9029 (mmm) cc_final: 0.8178 (mmt) REVERT: F 535 MET cc_start: 0.8996 (mmp) cc_final: 0.8636 (mmt) REVERT: F 614 TRP cc_start: 0.8530 (m-10) cc_final: 0.7716 (m-90) REVERT: F 617 ARG cc_start: 0.7680 (mtp180) cc_final: 0.7427 (mtm180) REVERT: F 633 LYS cc_start: 0.8862 (mtpp) cc_final: 0.8611 (tptm) outliers start: 0 outliers final: 0 residues processed: 212 average time/residue: 0.2275 time to fit residues: 75.2537 Evaluate side-chains 185 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 185 time to evaluate : 1.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 97 optimal weight: 0.9990 chunk 75 optimal weight: 20.0000 chunk 110 optimal weight: 4.9990 chunk 167 optimal weight: 10.0000 chunk 154 optimal weight: 5.9990 chunk 133 optimal weight: 5.9990 chunk 13 optimal weight: 3.9990 chunk 102 optimal weight: 3.9990 chunk 81 optimal weight: 7.9990 chunk 105 optimal weight: 0.9980 chunk 141 optimal weight: 0.8980 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 85 HIS ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8431 moved from start: 0.5445 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 15201 Z= 0.222 Angle : 0.610 10.867 20637 Z= 0.316 Chirality : 0.046 0.225 2628 Planarity : 0.004 0.041 2484 Dihedral : 5.883 55.116 3933 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 7.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 0.00 % Allowed : 0.26 % Favored : 99.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.12 % 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: 0.49 (0.21), residues: 1674 helix: 1.36 (0.27), residues: 396 sheet: 0.68 (0.25), residues: 414 loop : -0.29 (0.21), residues: 864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.002 TRP C 479 HIS 0.004 0.001 HIS E 374 PHE 0.010 0.001 PHE E 376 TYR 0.033 0.002 TYR B 638 ARG 0.004 0.000 ARG B 542 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3348 Ramachandran restraints generated. 1674 Oldfield, 0 Emsley, 1674 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 216 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 216 time to evaluate : 1.792 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 104 MET cc_start: 0.8989 (tpp) cc_final: 0.8527 (tpp) REVERT: A 180 ASP cc_start: 0.9044 (m-30) cc_final: 0.8816 (m-30) REVERT: A 217 TYR cc_start: 0.8356 (m-10) cc_final: 0.8068 (m-80) REVERT: A 256 SER cc_start: 0.8657 (p) cc_final: 0.8394 (p) REVERT: B 530 MET cc_start: 0.9009 (mmm) cc_final: 0.8112 (mmt) REVERT: B 614 TRP cc_start: 0.8021 (m-10) cc_final: 0.7353 (m-90) REVERT: B 615 SER cc_start: 0.8227 (t) cc_final: 0.7753 (m) REVERT: B 642 ILE cc_start: 0.9523 (mm) cc_final: 0.9317 (mm) REVERT: C 217 TYR cc_start: 0.8869 (m-10) cc_final: 0.8635 (m-10) REVERT: C 256 SER cc_start: 0.8583 (p) cc_final: 0.8333 (p) REVERT: D 530 MET cc_start: 0.9193 (mmm) cc_final: 0.8602 (mmt) REVERT: D 538 THR cc_start: 0.8989 (p) cc_final: 0.8636 (t) REVERT: D 615 SER cc_start: 0.8337 (t) cc_final: 0.7548 (m) REVERT: D 638 TYR cc_start: 0.8017 (m-80) cc_final: 0.7701 (m-10) REVERT: E 104 MET cc_start: 0.8719 (tpp) cc_final: 0.7667 (tpp) REVERT: E 161 MET cc_start: 0.8831 (tpp) cc_final: 0.8364 (tpt) REVERT: E 195 ASN cc_start: 0.8688 (p0) cc_final: 0.8416 (p0) REVERT: E 217 TYR cc_start: 0.8527 (m-10) cc_final: 0.7746 (m-10) REVERT: E 256 SER cc_start: 0.8756 (p) cc_final: 0.8483 (p) REVERT: F 538 THR cc_start: 0.8984 (p) cc_final: 0.8692 (t) REVERT: F 614 TRP cc_start: 0.8546 (m-10) cc_final: 0.7822 (m-90) REVERT: F 617 ARG cc_start: 0.7635 (mtp180) cc_final: 0.7388 (mtp180) REVERT: F 642 ILE cc_start: 0.9466 (mm) cc_final: 0.9258 (mm) outliers start: 0 outliers final: 0 residues processed: 216 average time/residue: 0.2260 time to fit residues: 77.0405 Evaluate side-chains 183 residues out of total 1524 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 183 time to evaluate : 1.680 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 168 random chunks: chunk 40 optimal weight: 20.0000 chunk 122 optimal weight: 9.9990 chunk 19 optimal weight: 10.0000 chunk 37 optimal weight: 6.9990 chunk 133 optimal weight: 5.9990 chunk 55 optimal weight: 10.0000 chunk 137 optimal weight: 1.9990 chunk 16 optimal weight: 0.4980 chunk 24 optimal weight: 3.9990 chunk 117 optimal weight: 0.0470 chunk 7 optimal weight: 2.9990 overall best weight: 1.9084 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 656 ASN C 422 GLN ** E 258 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3287 r_free = 0.3287 target = 0.102780 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.079502 restraints weight = 30154.214| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2947 r_free = 0.2947 target = 0.082135 restraints weight = 18217.813| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2978 r_free = 0.2978 target = 0.083949 restraints weight = 13311.375| |-----------------------------------------------------------------------------| r_work (final): 0.2968 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8260 moved from start: 0.5522 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 15201 Z= 0.211 Angle : 0.588 11.662 20637 Z= 0.307 Chirality : 0.046 0.221 2628 Planarity : 0.004 0.066 2484 Dihedral : 5.730 55.073 3933 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.06 % Allowed : 2.81 % Favored : 97.13 % Rotamer: Outliers : 0.00 % Allowed : 0.33 % Favored : 99.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.18 % 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 (0.21), residues: 1674 helix: 1.43 (0.27), residues: 396 sheet: 0.64 (0.25), residues: 414 loop : -0.28 (0.21), residues: 864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.002 TRP A 479 HIS 0.004 0.001 HIS E 374 PHE 0.009 0.001 PHE E 376 TYR 0.028 0.002 TYR B 638 ARG 0.004 0.000 ARG B 542 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2662.22 seconds wall clock time: 50 minutes 12.50 seconds (3012.50 seconds total)