Starting phenix.real_space_refine on Wed Feb 21 07:54:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ntc_12587/02_2024/7ntc_12587_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ntc_12587/02_2024/7ntc_12587.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ntc_12587/02_2024/7ntc_12587.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ntc_12587/02_2024/7ntc_12587.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ntc_12587/02_2024/7ntc_12587_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7ntc_12587/02_2024/7ntc_12587_updated.pdb" } resolution = 3.6 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= 0.063 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 129 5.16 5 C 19031 2.51 5 N 4907 2.21 5 O 5938 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1047": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 800": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 191": "OE1" <-> "OE2" Residue "C PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 571": "OD1" <-> "OD2" Residue "C PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 108": "OE1" <-> "OE2" Residue "L TYR 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 100": "OE1" <-> "OE2" Residue "L PHE 228": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 30005 Number of models: 1 Model: "" Number of chains: 33 Chain: "A" Number of atoms: 8496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8496 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 53, 'TRANS': 1033} Chain breaks: 3 Chain: "B" Number of atoms: 8496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8496 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 53, 'TRANS': 1033} Chain breaks: 3 Chain: "C" Number of atoms: 8496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1087, 8496 Classifications: {'peptide': 1087} Link IDs: {'PTRANS': 53, 'TRANS': 1033} Chain breaks: 3 Chain: "H" Number of atoms: 1691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 224, 1691 Classifications: {'peptide': 224} Link IDs: {'PCIS': 2, 'PTRANS': 10, 'TRANS': 211} Chain: "L" Number of atoms: 1634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1634 Classifications: {'peptide': 213} Link IDs: {'PCIS': 2, 'PTRANS': 9, 'TRANS': 201} 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: "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: "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: "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: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 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: "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: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 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: "A" Number of atoms: 169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 169 Unusual residues: {'BLA': 1, 'NAG': 9} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "B" Number of atoms: 169 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 169 Unusual residues: {'BLA': 1, 'NAG': 9} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Time building chain proxies: 16.80, per 1000 atoms: 0.56 Number of scatterers: 30005 At special positions: 0 Unit cell: (222.18, 160.08, 204.24, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 129 16.00 O 5938 8.00 N 4907 7.00 C 19031 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.04 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.02 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.04 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.02 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.04 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.02 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.04 Simple disulfide: pdb=" SG CYS H 41 " - pdb=" SG CYS H 115 " distance=2.03 Simple disulfide: pdb=" SG CYS H 169 " - pdb=" SG CYS H 225 " distance=2.03 Simple disulfide: pdb=" SG CYS L 42 " - pdb=" SG CYS L 107 " distance=2.04 Simple disulfide: pdb=" SG CYS L 153 " - pdb=" SG CYS L 213 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=1, symmetry=0 Links applied BETA1-4 " 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 I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 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 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 b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG d 1 " - " NAG d 2 " NAG-ASN " NAG A1302 " - " ASN A 149 " " NAG A1303 " - " ASN A 282 " " NAG A1304 " - " ASN A 331 " " NAG A1305 " - " ASN A 343 " " NAG A1306 " - " ASN A 657 " " NAG A1307 " - " ASN A 709 " " NAG A1308 " - " ASN A1074 " " NAG A1309 " - " ASN A 61 " " NAG A1310 " - " ASN A 603 " " NAG B1302 " - " ASN B 149 " " NAG B1303 " - " ASN B 282 " " NAG B1304 " - " ASN B 331 " " NAG B1305 " - " ASN B 343 " " NAG B1306 " - " ASN B 657 " " NAG B1307 " - " ASN B 709 " " NAG B1308 " - " ASN B1074 " " NAG B1309 " - " ASN B 61 " " NAG B1310 " - " ASN B 603 " " NAG C1301 " - " ASN C 149 " " NAG C1302 " - " ASN C 282 " " NAG C1303 " - " ASN C 331 " " NAG C1304 " - " ASN C 343 " " NAG C1305 " - " ASN C 657 " " NAG C1306 " - " ASN C 709 " " NAG C1307 " - " ASN C1074 " " NAG C1308 " - " ASN C 61 " " NAG C1309 " - " ASN C 17 " " NAG C1310 " - " ASN C 234 " " NAG C1311 " - " ASN C 603 " " NAG D 1 " - " ASN A 122 " " NAG E 1 " - " ASN A 165 " " NAG F 1 " - " ASN A 234 " " NAG G 1 " - " ASN A 616 " " NAG I 1 " - " ASN A 717 " " NAG J 1 " - " ASN A 801 " " NAG K 1 " - " ASN A1098 " " NAG M 1 " - " ASN A1134 " " NAG N 1 " - " ASN B 17 " " NAG O 1 " - " ASN B 122 " " NAG P 1 " - " ASN B 165 " " NAG Q 1 " - " ASN B 234 " " NAG R 1 " - " ASN B 616 " " NAG S 1 " - " ASN B 717 " " NAG T 1 " - " ASN B 801 " " NAG U 1 " - " ASN B1098 " " NAG V 1 " - " ASN A 17 " " NAG W 1 " - " ASN B1134 " " NAG X 1 " - " ASN C 122 " " NAG Y 1 " - " ASN C 165 " " NAG Z 1 " - " ASN C 616 " " NAG a 1 " - " ASN C 717 " " NAG b 1 " - " ASN C 801 " " NAG c 1 " - " ASN C1098 " " NAG d 1 " - " ASN C1134 " Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 12.88 Conformation dependent library (CDL) restraints added in 5.8 seconds 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6906 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 64 helices and 52 sheets defined 18.4% alpha, 20.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.60 Creating SS restraints... Processing helix chain 'A' and resid 295 through 303 Processing helix chain 'A' and resid 339 through 341 No H-bonds generated for 'chain 'A' and resid 339 through 341' Processing helix chain 'A' and resid 365 through 370 removed outlier: 3.669A pdb=" N ASN A 370 " --> pdb=" O SER A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 389 removed outlier: 4.866A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 406 No H-bonds generated for 'chain 'A' and resid 404 through 406' Processing helix chain 'A' and resid 420 through 422 No H-bonds generated for 'chain 'A' and resid 420 through 422' Processing helix chain 'A' and resid 738 through 742 Processing helix chain 'A' and resid 748 through 755 removed outlier: 3.811A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 761 through 782 removed outlier: 3.855A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLN A 779 " --> pdb=" O ASP A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 817 through 824 removed outlier: 3.864A pdb=" N LEU A 821 " --> pdb=" O PHE A 817 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU A 822 " --> pdb=" O ILE A 818 " (cutoff:3.500A) Processing helix chain 'A' and resid 849 through 856 removed outlier: 3.579A pdb=" N ASN A 856 " --> pdb=" O ALA A 852 " (cutoff:3.500A) Processing helix chain 'A' and resid 867 through 883 removed outlier: 3.727A pdb=" N ILE A 882 " --> pdb=" O LEU A 878 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N THR A 883 " --> pdb=" O ALA A 879 " (cutoff:3.500A) Processing helix chain 'A' and resid 887 through 889 No H-bonds generated for 'chain 'A' and resid 887 through 889' Processing helix chain 'A' and resid 898 through 909 removed outlier: 3.812A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 913 through 938 removed outlier: 6.832A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ILE A 934 " --> pdb=" O ALA A 930 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLN A 935 " --> pdb=" O ILE A 931 " (cutoff:3.500A) Processing helix chain 'A' and resid 944 through 967 removed outlier: 3.933A pdb=" N ASP A 950 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N VAL A 951 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 977 through 982 Processing helix chain 'A' and resid 986 through 1032 removed outlier: 4.955A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 4.558A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ALA A1016 " --> pdb=" O LEU A1012 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) Processing helix chain 'A' and resid 1141 through 1145 Processing helix chain 'B' and resid 295 through 303 Processing helix chain 'B' and resid 338 through 340 No H-bonds generated for 'chain 'B' and resid 338 through 340' Processing helix chain 'B' and resid 366 through 370 removed outlier: 3.678A pdb=" N ASN B 370 " --> pdb=" O SER B 366 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 366 through 370' Processing helix chain 'B' and resid 384 through 386 No H-bonds generated for 'chain 'B' and resid 384 through 386' Processing helix chain 'B' and resid 407 through 409 No H-bonds generated for 'chain 'B' and resid 407 through 409' Processing helix chain 'B' and resid 418 through 422 Processing helix chain 'B' and resid 503 through 505 No H-bonds generated for 'chain 'B' and resid 503 through 505' Processing helix chain 'B' and resid 738 through 742 Processing helix chain 'B' and resid 748 through 756 removed outlier: 3.962A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N TYR B 756 " --> pdb=" O LEU B 752 " (cutoff:3.500A) Processing helix chain 'B' and resid 760 through 782 removed outlier: 3.930A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N THR B 768 " --> pdb=" O ASN B 764 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N PHE B 782 " --> pdb=" O THR B 778 " (cutoff:3.500A) Processing helix chain 'B' and resid 817 through 825 Processing helix chain 'B' and resid 849 through 856 removed outlier: 3.657A pdb=" N ASN B 856 " --> pdb=" O ALA B 852 " (cutoff:3.500A) Processing helix chain 'B' and resid 867 through 880 Processing helix chain 'B' and resid 887 through 889 No H-bonds generated for 'chain 'B' and resid 887 through 889' Processing helix chain 'B' and resid 898 through 909 removed outlier: 3.680A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 913 through 937 removed outlier: 3.699A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) removed outlier: 6.669A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) Processing helix chain 'B' and resid 946 through 967 removed outlier: 4.323A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLN B 965 " --> pdb=" O THR B 961 " (cutoff:3.500A) removed outlier: 4.576A pdb=" N LEU B 966 " --> pdb=" O LEU B 962 " (cutoff:3.500A) removed outlier: 4.970A pdb=" N SER B 967 " --> pdb=" O VAL B 963 " (cutoff:3.500A) Processing helix chain 'B' and resid 977 through 983 Processing helix chain 'B' and resid 986 through 1032 removed outlier: 5.361A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N LEU B 996 " --> pdb=" O GLN B 992 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N ALA B1016 " --> pdb=" O LEU B1012 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) Processing helix chain 'B' and resid 1141 through 1145 Processing helix chain 'C' and resid 253 through 255 No H-bonds generated for 'chain 'C' and resid 253 through 255' Processing helix chain 'C' and resid 295 through 302 Processing helix chain 'C' and resid 366 through 371 removed outlier: 3.956A pdb=" N ASN C 370 " --> pdb=" O SER C 366 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 386 No H-bonds generated for 'chain 'C' and resid 384 through 386' Processing helix chain 'C' and resid 404 through 409 removed outlier: 4.363A pdb=" N ARG C 408 " --> pdb=" O GLY C 404 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N GLN C 409 " --> pdb=" O ASP C 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 404 through 409' Processing helix chain 'C' and resid 418 through 422 Processing helix chain 'C' and resid 503 through 505 No H-bonds generated for 'chain 'C' and resid 503 through 505' Processing helix chain 'C' and resid 738 through 741 No H-bonds generated for 'chain 'C' and resid 738 through 741' Processing helix chain 'C' and resid 748 through 755 removed outlier: 3.978A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 759 through 782 removed outlier: 3.567A pdb=" N GLY C 769 " --> pdb=" O ARG C 765 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLU C 773 " --> pdb=" O GLY C 769 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLN C 774 " --> pdb=" O ILE C 770 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LYS C 776 " --> pdb=" O VAL C 772 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N THR C 778 " --> pdb=" O GLN C 774 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N GLN C 779 " --> pdb=" O ASP C 775 " (cutoff:3.500A) Processing helix chain 'C' and resid 817 through 824 Processing helix chain 'C' and resid 849 through 854 Processing helix chain 'C' and resid 867 through 884 removed outlier: 3.586A pdb=" N THR C 881 " --> pdb=" O LEU C 877 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N THR C 883 " --> pdb=" O ALA C 879 " (cutoff:3.500A) Processing helix chain 'C' and resid 887 through 890 Processing helix chain 'C' and resid 898 through 909 removed outlier: 3.803A pdb=" N ILE C 909 " --> pdb=" O ARG C 905 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 918 removed outlier: 3.996A pdb=" N TYR C 917 " --> pdb=" O ASN C 914 " (cutoff:3.500A) Processing helix chain 'C' and resid 920 through 938 removed outlier: 3.632A pdb=" N ILE C 934 " --> pdb=" O ALA C 930 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 967 removed outlier: 3.644A pdb=" N ASP C 950 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 4.182A pdb=" N VAL C 951 " --> pdb=" O LEU C 948 " (cutoff:3.500A) Processing helix chain 'C' and resid 977 through 981 removed outlier: 3.555A pdb=" N LEU C 981 " --> pdb=" O LEU C 977 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 977 through 981' Processing helix chain 'C' and resid 986 through 1032 removed outlier: 4.996A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N ALA C1016 " --> pdb=" O LEU C1012 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N GLU C1017 " --> pdb=" O ILE C1013 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1145 removed outlier: 3.582A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing helix chain 'H' and resid 107 through 109 No H-bonds generated for 'chain 'H' and resid 107 through 109' Processing helix chain 'H' and resid 215 through 217 No H-bonds generated for 'chain 'H' and resid 215 through 217' Processing helix chain 'L' and resid 141 through 146 Processing helix chain 'L' and resid 202 through 205 No H-bonds generated for 'chain 'L' and resid 202 through 205' Processing sheet with id= A, first strand: chain 'A' and resid 27 through 30 removed outlier: 4.185A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 8.826A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.381A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ALA A 264 " --> pdb=" O THR A 95 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.670A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 168 through 170 removed outlier: 3.989A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N LEU A 241 " --> pdb=" O ARG A 102 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N TRP A 104 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N GLN A 239 " --> pdb=" O TRP A 104 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N PHE A 106 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N ARG A 237 " --> pdb=" O PHE A 106 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 325 through 327 removed outlier: 6.786A pdb=" N ASN A 540 " --> pdb=" O ILE A 326 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY A 548 " --> pdb=" O PHE A 541 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.318A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N SER A 399 " --> pdb=" O ASN A 354 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'A' and resid 376 through 380 Processing sheet with id= G, first strand: chain 'A' and resid 452 through 454 Processing sheet with id= H, first strand: chain 'A' and resid 551 through 554 removed outlier: 3.724A pdb=" N ILE A 587 " --> pdb=" O ASP A 574 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N ASP A 574 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'A' and resid 693 through 696 removed outlier: 5.665A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'A' and resid 711 through 714 Processing sheet with id= K, first strand: chain 'A' and resid 718 through 728 removed outlier: 3.659A pdb=" N MET A1050 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.646A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'A' and resid 1088 through 1090 Processing sheet with id= M, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id= N, first strand: chain 'A' and resid 140 through 143 Processing sheet with id= O, first strand: chain 'A' and resid 311 through 319 removed outlier: 6.778A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.500A pdb=" N GLN B 271 " --> pdb=" O PHE B 55 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'B' and resid 63 through 65 removed outlier: 3.882A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 6.322A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'B' and resid 237 through 240 Processing sheet with id= S, first strand: chain 'B' and resid 243 through 245 removed outlier: 5.824A pdb=" N LEU B 141 " --> pdb=" O LEU B 244 " (cutoff:3.500A) removed outlier: 5.744A pdb=" N TYR B 144 " --> pdb=" O GLU B 154 " (cutoff:3.500A) removed outlier: 5.752A pdb=" N GLU B 154 " --> pdb=" O TYR B 144 " (cutoff:3.500A) removed outlier: 7.354A pdb=" N HIS B 146 " --> pdb=" O TRP B 152 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N TRP B 152 " --> pdb=" O HIS B 146 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'B' and resid 355 through 358 Processing sheet with id= U, first strand: chain 'B' and resid 361 through 363 removed outlier: 4.264A pdb=" N CYS B 525 " --> pdb=" O CYS B 361 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'B' and resid 376 through 380 Processing sheet with id= W, first strand: chain 'B' and resid 472 through 474 removed outlier: 3.531A pdb=" N TYR B 473 " --> pdb=" O TYR B 489 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N TYR B 489 " --> pdb=" O TYR B 473 " (cutoff:3.500A) No H-bonds generated for sheet with id= W Processing sheet with id= X, first strand: chain 'B' and resid 551 through 554 Processing sheet with id= Y, first strand: chain 'B' and resid 642 through 645 removed outlier: 3.943A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 6.831A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 7.563A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.585A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'B' and resid 670 through 675 Processing sheet with id= AA, first strand: chain 'B' and resid 711 through 715 Processing sheet with id= AB, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.724A pdb=" N MET B1050 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.681A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'B' and resid 1088 through 1090 Processing sheet with id= AD, first strand: chain 'B' and resid 1094 through 1096 Processing sheet with id= AE, first strand: chain 'C' and resid 27 through 29 removed outlier: 3.711A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N VAL C 62 " --> pdb=" O THR C 29 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N TYR C 265 " --> pdb=" O PHE C 65 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.929A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id= AG, first strand: chain 'C' and resid 127 through 131 removed outlier: 6.752A pdb=" N LEU C 241 " --> pdb=" O ARG C 102 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N TRP C 104 " --> pdb=" O GLN C 239 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N GLN C 239 " --> pdb=" O TRP C 104 " (cutoff:3.500A) removed outlier: 4.996A pdb=" N PHE C 106 " --> pdb=" O ARG C 237 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N ARG C 237 " --> pdb=" O PHE C 106 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'C' and resid 141 through 143 Processing sheet with id= AI, first strand: chain 'C' and resid 311 through 314 removed outlier: 3.672A pdb=" N GLY C 311 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N THR C 599 " --> pdb=" O GLY C 311 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'C' and resid 354 through 358 removed outlier: 4.087A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N SER C 399 " --> pdb=" O ASN C 354 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'C' and resid 452 through 454 Processing sheet with id= AL, first strand: chain 'C' and resid 538 through 543 removed outlier: 3.664A pdb=" N GLY C 548 " --> pdb=" O PHE C 541 " (cutoff:3.500A) removed outlier: 5.947A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N GLY C 566 " --> pdb=" O ASP C 574 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'C' and resid 691 through 696 removed outlier: 3.849A pdb=" N SER C 691 " --> pdb=" O GLN C 675 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLN C 675 " --> pdb=" O SER C 691 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N GLY C 667 " --> pdb=" O ILE C 670 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'C' and resid 711 through 715 Processing sheet with id= AO, first strand: chain 'C' and resid 718 through 728 removed outlier: 3.657A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'C' and resid 733 through 735 removed outlier: 4.467A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id= AQ, first strand: chain 'C' and resid 1088 through 1090 Processing sheet with id= AR, first strand: chain 'C' and resid 1094 through 1097 Processing sheet with id= AS, first strand: chain 'H' and resid 22 through 26 Processing sheet with id= AT, first strand: chain 'H' and resid 29 through 31 Processing sheet with id= AU, first strand: chain 'H' and resid 149 through 153 Processing sheet with id= AV, first strand: chain 'H' and resid 180 through 182 removed outlier: 4.259A pdb=" N TYR H 223 " --> pdb=" O VAL H 240 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'L' and resid 23 through 26 removed outlier: 3.626A pdb=" N ASP L 89 " --> pdb=" O SER L 86 " (cutoff:3.500A) Processing sheet with id= AX, first strand: chain 'L' and resid 104 through 109 removed outlier: 3.516A pdb=" N ILE L 67 " --> pdb=" O TRP L 54 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N GLN L 56 " --> pdb=" O LEU L 65 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N LEU L 65 " --> pdb=" O GLN L 56 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'L' and resid 133 through 137 removed outlier: 5.637A pdb=" N TYR L 192 " --> pdb=" O ASN L 157 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'L' and resid 164 through 169 878 hydrogen bonds defined for protein. 2307 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: 12.85 Time building geometry restraints manager: 13.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9352 1.34 - 1.46: 7525 1.46 - 1.58: 13645 1.58 - 1.71: 0 1.71 - 1.83: 163 Bond restraints: 30685 Sorted by residual: bond pdb=" C1 NAG P 2 " pdb=" O5 NAG P 2 " ideal model delta sigma weight residual 1.406 1.493 -0.087 2.00e-02 2.50e+03 1.90e+01 bond pdb=" C1 NAG F 2 " pdb=" O5 NAG F 2 " ideal model delta sigma weight residual 1.406 1.469 -0.063 2.00e-02 2.50e+03 1.00e+01 bond pdb=" CGA BLA B1301 " pdb=" O2A BLA B1301 " ideal model delta sigma weight residual 1.246 1.308 -0.062 2.00e-02 2.50e+03 9.51e+00 bond pdb=" CGA BLA A1301 " pdb=" O2A BLA A1301 " ideal model delta sigma weight residual 1.246 1.306 -0.060 2.00e-02 2.50e+03 9.11e+00 bond pdb=" C1 NAG F 1 " pdb=" O5 NAG F 1 " ideal model delta sigma weight residual 1.406 1.346 0.060 2.00e-02 2.50e+03 8.96e+00 ... (remaining 30680 not shown) Histogram of bond angle deviations from ideal: 98.32 - 105.48: 589 105.48 - 112.65: 16515 112.65 - 119.81: 9611 119.81 - 126.98: 14732 126.98 - 134.14: 320 Bond angle restraints: 41767 Sorted by residual: angle pdb=" C ASN B 87 " pdb=" CA ASN B 87 " pdb=" CB ASN B 87 " ideal model delta sigma weight residual 116.54 110.38 6.16 1.15e+00 7.56e-01 2.87e+01 angle pdb=" N ILE A 468 " pdb=" CA ILE A 468 " pdb=" C ILE A 468 " ideal model delta sigma weight residual 113.20 108.20 5.00 9.60e-01 1.09e+00 2.72e+01 angle pdb=" C GLN C 183 " pdb=" CA GLN C 183 " pdb=" CB GLN C 183 " ideal model delta sigma weight residual 116.54 111.14 5.40 1.15e+00 7.56e-01 2.21e+01 angle pdb=" C ASP L 111 " pdb=" CA ASP L 111 " pdb=" CB ASP L 111 " ideal model delta sigma weight residual 112.31 106.87 5.44 1.53e+00 4.27e-01 1.27e+01 angle pdb=" C GLY C 184 " pdb=" N ASN C 185 " pdb=" CA ASN C 185 " ideal model delta sigma weight residual 121.54 128.23 -6.69 1.91e+00 2.74e-01 1.23e+01 ... (remaining 41762 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.75: 18234 24.75 - 49.49: 828 49.49 - 74.24: 166 74.24 - 98.99: 65 98.99 - 123.73: 6 Dihedral angle restraints: 19299 sinusoidal: 8542 harmonic: 10757 Sorted by residual: dihedral pdb=" CB CYS H 41 " pdb=" SG CYS H 41 " pdb=" SG CYS H 115 " pdb=" CB CYS H 115 " ideal model delta sinusoidal sigma weight residual 93.00 165.35 -72.35 1 1.00e+01 1.00e-02 6.69e+01 dihedral pdb=" CB CYS B 131 " pdb=" SG CYS B 131 " pdb=" SG CYS B 166 " pdb=" CB CYS B 166 " ideal model delta sinusoidal sigma weight residual -86.00 -147.14 61.14 1 1.00e+01 1.00e-02 4.97e+01 dihedral pdb=" CB CYS C 336 " pdb=" SG CYS C 336 " pdb=" SG CYS C 361 " pdb=" CB CYS C 361 " ideal model delta sinusoidal sigma weight residual -86.00 -31.04 -54.96 1 1.00e+01 1.00e-02 4.09e+01 ... (remaining 19296 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.155: 4900 0.155 - 0.309: 22 0.309 - 0.464: 1 0.464 - 0.618: 0 0.618 - 0.773: 1 Chirality restraints: 4924 Sorted by residual: chirality pdb=" C1 NAG F 1 " pdb=" ND2 ASN A 234 " pdb=" C2 NAG F 1 " pdb=" O5 NAG F 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.63 -0.77 2.00e-01 2.50e+01 1.49e+01 chirality pdb=" C1 NAG Q 1 " pdb=" ND2 ASN B 234 " pdb=" C2 NAG Q 1 " pdb=" O5 NAG Q 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.40e+00 chirality pdb=" C1 NAG C1305 " pdb=" ND2 ASN C 657 " pdb=" C2 NAG C1305 " pdb=" O5 NAG C1305 " both_signs ideal model delta sigma weight residual False -2.40 -2.10 -0.30 2.00e-01 2.50e+01 2.19e+00 ... (remaining 4921 not shown) Planarity restraints: 5354 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" ND BLA A1301 " -0.018 2.00e-02 2.50e+03 3.82e-02 3.65e+01 pdb=" C1A BLA A1301 " 0.085 2.00e-02 2.50e+03 pdb=" C1D BLA A1301 " -0.000 2.00e-02 2.50e+03 pdb=" C2D BLA A1301 " 0.009 2.00e-02 2.50e+03 pdb=" C3D BLA A1301 " -0.008 2.00e-02 2.50e+03 pdb=" C4D BLA A1301 " -0.027 2.00e-02 2.50e+03 pdb=" CAD BLA A1301 " 0.001 2.00e-02 2.50e+03 pdb=" CHA BLA A1301 " -0.068 2.00e-02 2.50e+03 pdb=" CHD BLA A1301 " -0.010 2.00e-02 2.50e+03 pdb=" CMD BLA A1301 " 0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" NB BLA B1301 " 0.026 2.00e-02 2.50e+03 3.49e-02 3.05e+01 pdb=" OB BLA B1301 " 0.007 2.00e-02 2.50e+03 pdb=" C1B BLA B1301 " 0.028 2.00e-02 2.50e+03 pdb=" C2B BLA B1301 " 0.013 2.00e-02 2.50e+03 pdb=" C3B BLA B1301 " -0.004 2.00e-02 2.50e+03 pdb=" C4A BLA B1301 " -0.076 2.00e-02 2.50e+03 pdb=" C4B BLA B1301 " 0.010 2.00e-02 2.50e+03 pdb=" CAB BLA B1301 " -0.055 2.00e-02 2.50e+03 pdb=" CHB BLA B1301 " 0.039 2.00e-02 2.50e+03 pdb=" CMB BLA B1301 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" ND BLA B1301 " -0.016 2.00e-02 2.50e+03 3.38e-02 2.86e+01 pdb=" C1A BLA B1301 " 0.073 2.00e-02 2.50e+03 pdb=" C1D BLA B1301 " 0.001 2.00e-02 2.50e+03 pdb=" C2D BLA B1301 " 0.014 2.00e-02 2.50e+03 pdb=" C3D BLA B1301 " -0.004 2.00e-02 2.50e+03 pdb=" C4D BLA B1301 " -0.022 2.00e-02 2.50e+03 pdb=" CAD BLA B1301 " -0.012 2.00e-02 2.50e+03 pdb=" CHA BLA B1301 " -0.055 2.00e-02 2.50e+03 pdb=" CHD BLA B1301 " -0.019 2.00e-02 2.50e+03 pdb=" CMD BLA B1301 " 0.040 2.00e-02 2.50e+03 ... (remaining 5351 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 1136 2.71 - 3.26: 29380 3.26 - 3.81: 46222 3.81 - 4.35: 54264 4.35 - 4.90: 93731 Nonbonded interactions: 224733 Sorted by model distance: nonbonded pdb=" OD1 ASN C1135 " pdb=" N THR C1136 " model vdw 2.165 2.520 nonbonded pdb=" NH1 ARG H 38 " pdb=" OG SER H 40 " model vdw 2.166 2.520 nonbonded pdb=" O GLY C 880 " pdb=" OG SER C 884 " model vdw 2.169 2.440 nonbonded pdb=" O MET A 731 " pdb=" NE2 GLN A 774 " model vdw 2.196 2.520 nonbonded pdb=" O PRO C 57 " pdb=" OG SER C 60 " model vdw 2.200 2.440 ... (remaining 224728 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 14 through 1146 or resid 1302 through 1310)) selection = (chain 'B' and (resid 14 through 1146 or resid 1302 through 1310)) selection = (chain 'C' and (resid 14 through 1146 or resid 1302 through 1310)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' 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 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' } 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: 2.970 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 11.990 Check model and map are aligned: 0.430 Set scattering table: 0.280 Process input model: 84.590 Find NCS groups from input model: 2.010 Set up NCS constraints: 0.420 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.850 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 105.580 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8206 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.087 30685 Z= 0.292 Angle : 0.647 10.832 41767 Z= 0.338 Chirality : 0.048 0.773 4924 Planarity : 0.004 0.056 5300 Dihedral : 15.093 123.734 12258 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 7.60 Ramachandran Plot: Outliers : 0.14 % Allowed : 6.70 % Favored : 93.16 % Rotamer: Outliers : 0.00 % Allowed : 0.25 % Favored : 99.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.97 (0.14), residues: 3670 helix: 1.19 (0.22), residues: 651 sheet: 0.16 (0.17), residues: 921 loop : -1.70 (0.13), residues: 2098 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP A 64 HIS 0.010 0.001 HIS L 110 PHE 0.037 0.001 PHE A 906 TYR 0.023 0.001 TYR H 114 ARG 0.005 0.000 ARG H 239 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 118 time to evaluate : 3.089 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 235 ILE cc_start: 0.7829 (mm) cc_final: 0.7538 (mm) REVERT: A 1029 MET cc_start: 0.9251 (tpp) cc_final: 0.9046 (tpp) REVERT: B 173 GLN cc_start: 0.7297 (pm20) cc_final: 0.7057 (pm20) REVERT: B 242 LEU cc_start: 0.7882 (mm) cc_final: 0.7413 (tp) REVERT: C 1029 MET cc_start: 0.9199 (tpp) cc_final: 0.8907 (tpp) REVERT: H 53 MET cc_start: 0.7936 (mmp) cc_final: 0.7735 (mmp) REVERT: H 92 ASP cc_start: 0.8420 (t70) cc_final: 0.8142 (t0) outliers start: 0 outliers final: 0 residues processed: 118 average time/residue: 0.3736 time to fit residues: 75.5350 Evaluate side-chains 80 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 80 time to evaluate : 3.122 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 309 optimal weight: 2.9990 chunk 278 optimal weight: 3.9990 chunk 154 optimal weight: 8.9990 chunk 95 optimal weight: 2.9990 chunk 187 optimal weight: 7.9990 chunk 148 optimal weight: 7.9990 chunk 287 optimal weight: 4.9990 chunk 111 optimal weight: 7.9990 chunk 174 optimal weight: 0.9990 chunk 214 optimal weight: 0.0020 chunk 333 optimal weight: 6.9990 overall best weight: 2.1996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 52 GLN A 99 ASN ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 207 HIS ** B 271 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 146 HIS ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 317 ASN C 394 ASN ** C 853 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 965 GLN ** L 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8244 moved from start: 0.0689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.038 30685 Z= 0.312 Angle : 0.605 9.339 41767 Z= 0.306 Chirality : 0.046 0.445 4924 Planarity : 0.004 0.059 5300 Dihedral : 9.660 111.370 5689 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 7.89 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.95 % Favored : 92.89 % Rotamer: Outliers : 0.37 % Allowed : 5.80 % Favored : 93.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -1.04 (0.14), residues: 3670 helix: 1.14 (0.21), residues: 659 sheet: 0.05 (0.17), residues: 926 loop : -1.73 (0.13), residues: 2085 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP B 633 HIS 0.009 0.001 HIS L 110 PHE 0.026 0.002 PHE A 906 TYR 0.030 0.001 TYR A 365 ARG 0.003 0.000 ARG B 237 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 99 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 87 time to evaluate : 3.618 Fit side-chains revert: symmetry clash REVERT: A 235 ILE cc_start: 0.7954 (mm) cc_final: 0.7646 (mm) REVERT: B 173 GLN cc_start: 0.7349 (pm20) cc_final: 0.7059 (pm20) REVERT: B 904 TYR cc_start: 0.7821 (m-10) cc_final: 0.6866 (m-10) REVERT: C 1029 MET cc_start: 0.9229 (tpp) cc_final: 0.8925 (tpp) REVERT: H 92 ASP cc_start: 0.8500 (t70) cc_final: 0.8237 (t0) REVERT: L 161 ARG cc_start: 0.5728 (mpt180) cc_final: 0.5497 (mpt180) REVERT: L 214 GLU cc_start: 0.7247 (mp0) cc_final: 0.6985 (mp0) outliers start: 12 outliers final: 6 residues processed: 94 average time/residue: 0.4108 time to fit residues: 66.2352 Evaluate side-chains 81 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 75 time to evaluate : 3.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 185 optimal weight: 1.9990 chunk 103 optimal weight: 1.9990 chunk 277 optimal weight: 0.4980 chunk 226 optimal weight: 0.8980 chunk 91 optimal weight: 4.9990 chunk 333 optimal weight: 0.9990 chunk 360 optimal weight: 7.9990 chunk 297 optimal weight: 2.9990 chunk 331 optimal weight: 0.7980 chunk 113 optimal weight: 6.9990 chunk 267 optimal weight: 6.9990 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 853 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 872 GLN ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8205 moved from start: 0.0845 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 30685 Z= 0.166 Angle : 0.522 9.360 41767 Z= 0.264 Chirality : 0.044 0.399 4924 Planarity : 0.004 0.054 5300 Dihedral : 8.562 107.706 5689 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 6.84 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.86 % Favored : 94.01 % Rotamer: Outliers : 0.53 % Allowed : 8.43 % Favored : 91.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.85 (0.14), residues: 3670 helix: 1.32 (0.22), residues: 664 sheet: 0.23 (0.17), residues: 947 loop : -1.67 (0.13), residues: 2059 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP C 258 HIS 0.008 0.001 HIS A 146 PHE 0.013 0.001 PHE A 906 TYR 0.016 0.001 TYR B1067 ARG 0.004 0.000 ARG B 237 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 88 time to evaluate : 3.678 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 235 ILE cc_start: 0.8002 (mm) cc_final: 0.7643 (mm) REVERT: A 434 ILE cc_start: 0.9040 (OUTLIER) cc_final: 0.8458 (tt) REVERT: B 173 GLN cc_start: 0.7329 (pm20) cc_final: 0.7051 (pm20) REVERT: C 228 ASP cc_start: 0.7093 (p0) cc_final: 0.6613 (p0) REVERT: H 92 ASP cc_start: 0.8531 (t70) cc_final: 0.8267 (t0) REVERT: L 23 MET cc_start: 0.8660 (mmm) cc_final: 0.8368 (mmm) REVERT: L 214 GLU cc_start: 0.7225 (mp0) cc_final: 0.6935 (mp0) outliers start: 17 outliers final: 11 residues processed: 103 average time/residue: 0.4380 time to fit residues: 76.8348 Evaluate side-chains 90 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 78 time to evaluate : 3.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 115 CYS Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 329 optimal weight: 9.9990 chunk 251 optimal weight: 10.0000 chunk 173 optimal weight: 0.0570 chunk 36 optimal weight: 0.3980 chunk 159 optimal weight: 7.9990 chunk 224 optimal weight: 0.0670 chunk 335 optimal weight: 5.9990 chunk 354 optimal weight: 0.9990 chunk 175 optimal weight: 0.9990 chunk 317 optimal weight: 1.9990 chunk 95 optimal weight: 2.9990 overall best weight: 0.5040 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 762 GLN ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1106 GLN ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8178 moved from start: 0.1055 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 30685 Z= 0.125 Angle : 0.503 9.477 41767 Z= 0.252 Chirality : 0.044 0.402 4924 Planarity : 0.004 0.051 5300 Dihedral : 7.712 102.623 5689 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 6.26 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.75 % Favored : 94.11 % Rotamer: Outliers : 0.71 % Allowed : 10.08 % Favored : 89.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.73 (0.14), residues: 3670 helix: 1.44 (0.22), residues: 665 sheet: 0.30 (0.17), residues: 929 loop : -1.58 (0.13), residues: 2076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 258 HIS 0.007 0.001 HIS L 110 PHE 0.013 0.001 PHE B 135 TYR 0.017 0.001 TYR C 380 ARG 0.004 0.000 ARG C1107 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 92 time to evaluate : 3.352 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 434 ILE cc_start: 0.8989 (OUTLIER) cc_final: 0.8487 (tp) REVERT: B 79 PHE cc_start: 0.6670 (t80) cc_final: 0.6373 (t80) REVERT: B 173 GLN cc_start: 0.7255 (pm20) cc_final: 0.7032 (pm20) REVERT: C 228 ASP cc_start: 0.7254 (p0) cc_final: 0.6663 (p0) REVERT: C 258 TRP cc_start: 0.3849 (p-90) cc_final: 0.3240 (p90) REVERT: H 92 ASP cc_start: 0.8532 (t70) cc_final: 0.8262 (t0) REVERT: L 161 ARG cc_start: 0.5368 (mpt180) cc_final: 0.5098 (mpt180) REVERT: L 184 GLU cc_start: 0.7766 (tt0) cc_final: 0.7530 (tt0) REVERT: L 214 GLU cc_start: 0.7192 (mp0) cc_final: 0.6891 (mp0) outliers start: 23 outliers final: 14 residues processed: 110 average time/residue: 0.4178 time to fit residues: 76.9407 Evaluate side-chains 97 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 82 time to evaluate : 3.449 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain H residue 115 CYS Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 295 optimal weight: 10.0000 chunk 201 optimal weight: 2.9990 chunk 5 optimal weight: 8.9990 chunk 264 optimal weight: 2.9990 chunk 146 optimal weight: 1.9990 chunk 302 optimal weight: 2.9990 chunk 245 optimal weight: 3.9990 chunk 0 optimal weight: 20.0000 chunk 181 optimal weight: 1.9990 chunk 318 optimal weight: 0.8980 chunk 89 optimal weight: 0.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 762 GLN ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1054 GLN ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 872 GLN ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 919 ASN C1106 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8238 moved from start: 0.1146 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 30685 Z= 0.247 Angle : 0.550 9.453 41767 Z= 0.277 Chirality : 0.044 0.428 4924 Planarity : 0.004 0.054 5300 Dihedral : 7.102 89.949 5689 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.14 % Allowed : 6.81 % Favored : 93.05 % Rotamer: Outliers : 0.90 % Allowed : 11.57 % Favored : 87.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.83 (0.14), residues: 3670 helix: 1.39 (0.22), residues: 658 sheet: 0.19 (0.17), residues: 923 loop : -1.63 (0.13), residues: 2089 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 64 HIS 0.008 0.001 HIS L 110 PHE 0.016 0.001 PHE B1121 TYR 0.020 0.001 TYR A 145 ARG 0.005 0.000 ARG C1107 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 82 time to evaluate : 3.802 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 338 PHE cc_start: 0.7006 (m-80) cc_final: 0.6637 (m-80) REVERT: A 434 ILE cc_start: 0.9030 (OUTLIER) cc_final: 0.8539 (tp) REVERT: A 451 TYR cc_start: 0.6918 (t80) cc_final: 0.6663 (t80) REVERT: A 495 TYR cc_start: 0.6388 (OUTLIER) cc_final: 0.5938 (m-80) REVERT: A 759 PHE cc_start: 0.8228 (OUTLIER) cc_final: 0.7850 (m-80) REVERT: A 985 ASP cc_start: 0.8088 (OUTLIER) cc_final: 0.7856 (t0) REVERT: B 173 GLN cc_start: 0.7315 (pm20) cc_final: 0.7110 (pm20) REVERT: C 228 ASP cc_start: 0.7478 (p0) cc_final: 0.6907 (p0) REVERT: C 258 TRP cc_start: 0.3537 (p-90) cc_final: 0.2821 (p90) REVERT: H 92 ASP cc_start: 0.8587 (t70) cc_final: 0.8351 (t0) REVERT: L 184 GLU cc_start: 0.8061 (tt0) cc_final: 0.7842 (tt0) REVERT: L 214 GLU cc_start: 0.6974 (mp0) cc_final: 0.6653 (mp0) outliers start: 29 outliers final: 17 residues processed: 108 average time/residue: 0.4219 time to fit residues: 76.4328 Evaluate side-chains 100 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 79 time to evaluate : 3.304 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 460 ASN Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain H residue 115 CYS Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 119 optimal weight: 10.0000 chunk 319 optimal weight: 0.6980 chunk 70 optimal weight: 3.9990 chunk 208 optimal weight: 0.2980 chunk 87 optimal weight: 3.9990 chunk 355 optimal weight: 0.9980 chunk 294 optimal weight: 0.5980 chunk 164 optimal weight: 3.9990 chunk 29 optimal weight: 0.5980 chunk 117 optimal weight: 6.9990 chunk 186 optimal weight: 5.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8198 moved from start: 0.1248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 30685 Z= 0.133 Angle : 0.513 15.556 41767 Z= 0.256 Chirality : 0.043 0.319 4924 Planarity : 0.004 0.053 5300 Dihedral : 7.150 118.500 5689 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 6.62 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.75 % Favored : 94.11 % Rotamer: Outliers : 1.02 % Allowed : 11.84 % Favored : 87.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.72 (0.14), residues: 3670 helix: 1.47 (0.22), residues: 663 sheet: 0.30 (0.17), residues: 931 loop : -1.58 (0.13), residues: 2076 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 436 HIS 0.007 0.001 HIS L 110 PHE 0.014 0.001 PHE B 135 TYR 0.020 0.001 TYR A 145 ARG 0.005 0.000 ARG L 22 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 84 time to evaluate : 3.817 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 235 ILE cc_start: 0.8197 (mm) cc_final: 0.7649 (mm) REVERT: A 338 PHE cc_start: 0.6984 (OUTLIER) cc_final: 0.6565 (m-80) REVERT: A 434 ILE cc_start: 0.9013 (OUTLIER) cc_final: 0.8557 (tp) REVERT: A 495 TYR cc_start: 0.6358 (OUTLIER) cc_final: 0.5595 (m-80) REVERT: A 759 PHE cc_start: 0.8238 (OUTLIER) cc_final: 0.7799 (m-80) REVERT: A 985 ASP cc_start: 0.8029 (OUTLIER) cc_final: 0.7818 (t0) REVERT: B 173 GLN cc_start: 0.7293 (pm20) cc_final: 0.7067 (pm20) REVERT: C 228 ASP cc_start: 0.7512 (p0) cc_final: 0.6958 (p0) REVERT: C 258 TRP cc_start: 0.3715 (p-90) cc_final: 0.3243 (p90) REVERT: H 92 ASP cc_start: 0.8588 (t70) cc_final: 0.8350 (t0) REVERT: L 161 ARG cc_start: 0.5307 (mpt180) cc_final: 0.5061 (mpt180) REVERT: L 214 GLU cc_start: 0.7198 (mp0) cc_final: 0.6880 (mp0) outliers start: 33 outliers final: 18 residues processed: 113 average time/residue: 0.4895 time to fit residues: 94.7437 Evaluate side-chains 102 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 79 time to evaluate : 3.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 234 ASN Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 338 PHE Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 759 PHE Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 638 THR Chi-restraints excluded: chain B residue 823 PHE Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 1082 CYS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain H residue 115 CYS Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 342 optimal weight: 5.9990 chunk 40 optimal weight: 6.9990 chunk 202 optimal weight: 0.9980 chunk 259 optimal weight: 10.0000 chunk 200 optimal weight: 1.9990 chunk 298 optimal weight: 3.9990 chunk 198 optimal weight: 2.9990 chunk 353 optimal weight: 9.9990 chunk 221 optimal weight: 5.9990 chunk 215 optimal weight: 3.9990 chunk 163 optimal weight: 7.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 422 ASN ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 536 ASN ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1106 GLN ** H 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8283 moved from start: 0.1456 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.051 30685 Z= 0.390 Angle : 0.625 10.924 41767 Z= 0.316 Chirality : 0.045 0.311 4924 Planarity : 0.004 0.052 5300 Dihedral : 7.334 114.954 5689 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.77 % Favored : 92.07 % Rotamer: Outliers : 1.24 % Allowed : 12.62 % Favored : 86.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -1.00 (0.14), residues: 3670 helix: 1.11 (0.21), residues: 670 sheet: 0.05 (0.17), residues: 932 loop : -1.69 (0.13), residues: 2068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP A 64 HIS 0.008 0.001 HIS L 110 PHE 0.021 0.002 PHE B 194 TYR 0.021 0.002 TYR A 145 ARG 0.012 0.001 ARG L 22 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 78 time to evaluate : 3.596 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 338 PHE cc_start: 0.7072 (m-80) cc_final: 0.6662 (m-80) REVERT: A 434 ILE cc_start: 0.9011 (OUTLIER) cc_final: 0.8526 (tp) REVERT: A 451 TYR cc_start: 0.6942 (t80) cc_final: 0.6610 (t80) REVERT: A 495 TYR cc_start: 0.6121 (OUTLIER) cc_final: 0.5521 (m-80) REVERT: A 985 ASP cc_start: 0.8165 (OUTLIER) cc_final: 0.7919 (t0) REVERT: B 173 GLN cc_start: 0.7222 (pm20) cc_final: 0.7012 (pm20) REVERT: C 228 ASP cc_start: 0.7600 (p0) cc_final: 0.7013 (p0) REVERT: H 92 ASP cc_start: 0.8640 (t70) cc_final: 0.8419 (t0) REVERT: L 161 ARG cc_start: 0.4925 (mpt180) cc_final: 0.4627 (mpt180) REVERT: L 214 GLU cc_start: 0.7033 (mp0) cc_final: 0.6706 (mp0) outliers start: 40 outliers final: 29 residues processed: 114 average time/residue: 0.3903 time to fit residues: 76.2219 Evaluate side-chains 109 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 77 time to evaluate : 3.293 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 234 ASN Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 275 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 552 LEU Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 781 VAL Chi-restraints excluded: chain A residue 906 PHE Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain A residue 1009 THR Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 638 THR Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 823 PHE Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 1082 CYS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 218 optimal weight: 1.9990 chunk 141 optimal weight: 7.9990 chunk 211 optimal weight: 0.9990 chunk 106 optimal weight: 2.9990 chunk 69 optimal weight: 2.9990 chunk 68 optimal weight: 0.8980 chunk 224 optimal weight: 0.9990 chunk 240 optimal weight: 9.9990 chunk 174 optimal weight: 0.7980 chunk 32 optimal weight: 6.9990 chunk 278 optimal weight: 0.5980 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 762 GLN ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1106 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8223 moved from start: 0.1478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 30685 Z= 0.151 Angle : 0.514 9.719 41767 Z= 0.259 Chirality : 0.043 0.313 4924 Planarity : 0.004 0.052 5300 Dihedral : 6.950 115.074 5689 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 7.02 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.61 % Favored : 94.25 % Rotamer: Outliers : 1.18 % Allowed : 13.12 % Favored : 85.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.82 (0.14), residues: 3670 helix: 1.35 (0.22), residues: 666 sheet: 0.22 (0.17), residues: 921 loop : -1.62 (0.13), residues: 2083 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP C 258 HIS 0.007 0.001 HIS L 110 PHE 0.014 0.001 PHE B 135 TYR 0.019 0.001 TYR A 145 ARG 0.011 0.000 ARG L 22 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 77 time to evaluate : 3.656 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 338 PHE cc_start: 0.6979 (OUTLIER) cc_final: 0.6641 (m-80) REVERT: A 434 ILE cc_start: 0.8992 (OUTLIER) cc_final: 0.8516 (tp) REVERT: A 451 TYR cc_start: 0.6931 (t80) cc_final: 0.6609 (t80) REVERT: A 495 TYR cc_start: 0.5951 (OUTLIER) cc_final: 0.5426 (m-80) REVERT: A 985 ASP cc_start: 0.8084 (OUTLIER) cc_final: 0.7860 (t0) REVERT: B 173 GLN cc_start: 0.7286 (pm20) cc_final: 0.7066 (pm20) REVERT: B 229 LEU cc_start: 0.8283 (OUTLIER) cc_final: 0.8024 (tt) REVERT: C 228 ASP cc_start: 0.7491 (p0) cc_final: 0.6893 (p0) REVERT: H 92 ASP cc_start: 0.8664 (t70) cc_final: 0.8457 (t0) REVERT: L 22 ARG cc_start: 0.8710 (mmm160) cc_final: 0.8168 (mmp80) REVERT: L 161 ARG cc_start: 0.4916 (mpt180) cc_final: 0.4675 (mpt180) REVERT: L 214 GLU cc_start: 0.6966 (mp0) cc_final: 0.6462 (mp0) outliers start: 38 outliers final: 26 residues processed: 111 average time/residue: 0.4126 time to fit residues: 78.7153 Evaluate side-chains 106 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 75 time to evaluate : 3.571 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 234 ASN Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 338 PHE Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 638 THR Chi-restraints excluded: chain B residue 823 PHE Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 948 LEU Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 906 PHE Chi-restraints excluded: chain C residue 1082 CYS Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1133 VAL Chi-restraints excluded: chain H residue 115 CYS Chi-restraints excluded: chain L residue 135 PHE Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 321 optimal weight: 0.9990 chunk 338 optimal weight: 30.0000 chunk 309 optimal weight: 0.8980 chunk 329 optimal weight: 6.9990 chunk 198 optimal weight: 2.9990 chunk 143 optimal weight: 7.9990 chunk 258 optimal weight: 9.9990 chunk 101 optimal weight: 1.9990 chunk 297 optimal weight: 0.7980 chunk 311 optimal weight: 0.7980 chunk 328 optimal weight: 0.0470 overall best weight: 0.7080 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1088 HIS B 271 GLN ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 872 GLN ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.1601 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 30685 Z= 0.141 Angle : 0.494 9.476 41767 Z= 0.248 Chirality : 0.043 0.319 4924 Planarity : 0.004 0.052 5300 Dihedral : 6.487 106.990 5689 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.19 % Favored : 93.71 % Rotamer: Outliers : 1.18 % Allowed : 13.40 % Favored : 85.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.67 (0.14), residues: 3670 helix: 1.52 (0.22), residues: 664 sheet: 0.32 (0.17), residues: 932 loop : -1.55 (0.13), residues: 2074 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 436 HIS 0.006 0.001 HIS L 110 PHE 0.014 0.001 PHE B 135 TYR 0.018 0.001 TYR A 145 ARG 0.008 0.000 ARG B1107 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 84 time to evaluate : 3.215 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 173 GLN cc_start: 0.8647 (tm-30) cc_final: 0.8345 (pm20) REVERT: A 338 PHE cc_start: 0.6861 (OUTLIER) cc_final: 0.6487 (m-80) REVERT: A 434 ILE cc_start: 0.8987 (OUTLIER) cc_final: 0.8428 (tp) REVERT: A 451 TYR cc_start: 0.6981 (t80) cc_final: 0.6682 (t80) REVERT: A 495 TYR cc_start: 0.5858 (OUTLIER) cc_final: 0.5335 (m-80) REVERT: B 229 LEU cc_start: 0.8253 (OUTLIER) cc_final: 0.7993 (tt) REVERT: C 228 ASP cc_start: 0.7460 (p0) cc_final: 0.6907 (p0) REVERT: H 92 ASP cc_start: 0.8688 (t70) cc_final: 0.8475 (t0) REVERT: L 22 ARG cc_start: 0.8727 (mmm160) cc_final: 0.8207 (mmp80) REVERT: L 161 ARG cc_start: 0.5146 (mpt180) cc_final: 0.4902 (mpt180) REVERT: L 214 GLU cc_start: 0.6969 (mp0) cc_final: 0.6464 (mp0) outliers start: 38 outliers final: 25 residues processed: 117 average time/residue: 0.4048 time to fit residues: 80.9679 Evaluate side-chains 110 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 81 time to evaluate : 3.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 234 ASN Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 338 PHE Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 638 THR Chi-restraints excluded: chain B residue 823 PHE Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 948 LEU Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 906 PHE Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1133 VAL Chi-restraints excluded: chain L residue 135 PHE Chi-restraints excluded: chain L residue 192 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 216 optimal weight: 10.0000 chunk 348 optimal weight: 6.9990 chunk 212 optimal weight: 3.9990 chunk 165 optimal weight: 3.9990 chunk 242 optimal weight: 0.9980 chunk 365 optimal weight: 9.9990 chunk 336 optimal weight: 8.9990 chunk 291 optimal weight: 0.9990 chunk 30 optimal weight: 5.9990 chunk 224 optimal weight: 0.9990 chunk 178 optimal weight: 2.9990 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 762 GLN ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 121 ASN ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1088 HIS ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 872 GLN ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8256 moved from start: 0.1661 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 30685 Z= 0.286 Angle : 0.563 10.715 41767 Z= 0.284 Chirality : 0.044 0.312 4924 Planarity : 0.004 0.052 5300 Dihedral : 6.642 103.112 5689 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 8.07 Ramachandran Plot: Outliers : 0.14 % Allowed : 6.70 % Favored : 93.16 % Rotamer: Outliers : 1.02 % Allowed : 13.58 % Favored : 85.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.81 (0.14), residues: 3670 helix: 1.48 (0.22), residues: 651 sheet: 0.14 (0.17), residues: 938 loop : -1.61 (0.13), residues: 2081 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP A 64 HIS 0.006 0.001 HIS L 110 PHE 0.015 0.001 PHE A 275 TYR 0.021 0.001 TYR A 145 ARG 0.008 0.000 ARG L 22 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7340 Ramachandran restraints generated. 3670 Oldfield, 0 Emsley, 3670 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 76 time to evaluate : 3.467 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 173 GLN cc_start: 0.8585 (tm-30) cc_final: 0.8344 (pm20) REVERT: A 338 PHE cc_start: 0.6921 (OUTLIER) cc_final: 0.6568 (m-80) REVERT: A 434 ILE cc_start: 0.8971 (OUTLIER) cc_final: 0.8515 (tp) REVERT: A 451 TYR cc_start: 0.6977 (t80) cc_final: 0.6383 (t80) REVERT: A 495 TYR cc_start: 0.5916 (OUTLIER) cc_final: 0.5398 (m-10) REVERT: B 229 LEU cc_start: 0.8422 (OUTLIER) cc_final: 0.8137 (tt) REVERT: C 228 ASP cc_start: 0.7530 (p0) cc_final: 0.7007 (p0) REVERT: H 102 MET cc_start: 0.8761 (ppp) cc_final: 0.8368 (ppp) REVERT: L 22 ARG cc_start: 0.8772 (mmm160) cc_final: 0.8273 (mmp80) REVERT: L 161 ARG cc_start: 0.4932 (mpt180) cc_final: 0.4712 (mpt180) REVERT: L 214 GLU cc_start: 0.6978 (mp0) cc_final: 0.6478 (mp0) outliers start: 33 outliers final: 26 residues processed: 106 average time/residue: 0.4126 time to fit residues: 74.4007 Evaluate side-chains 105 residues out of total 3225 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 75 time to evaluate : 3.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 234 ASN Chi-restraints excluded: chain A residue 240 THR Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 338 PHE Chi-restraints excluded: chain A residue 365 TYR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 495 TYR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 697 MET Chi-restraints excluded: chain A residue 906 PHE Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 229 LEU Chi-restraints excluded: chain B residue 331 ASN Chi-restraints excluded: chain B residue 616 ASN Chi-restraints excluded: chain B residue 638 THR Chi-restraints excluded: chain B residue 823 PHE Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 948 LEU Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain C residue 130 VAL Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 770 ILE Chi-restraints excluded: chain C residue 906 PHE Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1133 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 367 random chunks: chunk 231 optimal weight: 5.9990 chunk 310 optimal weight: 0.8980 chunk 89 optimal weight: 0.7980 chunk 268 optimal weight: 3.9990 chunk 42 optimal weight: 4.9990 chunk 80 optimal weight: 2.9990 chunk 291 optimal weight: 0.5980 chunk 122 optimal weight: 8.9990 chunk 299 optimal weight: 0.5980 chunk 36 optimal weight: 4.9990 chunk 53 optimal weight: 0.9980 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 185 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3934 r_free = 0.3934 target = 0.096538 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.066103 restraints weight = 103180.533| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3403 r_free = 0.3403 target = 0.066914 restraints weight = 56981.586| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.067630 restraints weight = 39104.777| |-----------------------------------------------------------------------------| r_work (final): 0.3324 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8163 moved from start: 0.1723 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 30685 Z= 0.146 Angle : 0.503 9.443 41767 Z= 0.254 Chirality : 0.043 0.311 4924 Planarity : 0.004 0.052 5300 Dihedral : 6.443 100.362 5689 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.14 % Allowed : 5.78 % Favored : 94.09 % Rotamer: Outliers : 1.05 % Allowed : 13.64 % Favored : 85.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.20 % 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: -0.68 (0.14), residues: 3670 helix: 1.59 (0.22), residues: 656 sheet: 0.29 (0.17), residues: 930 loop : -1.55 (0.13), residues: 2084 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 258 HIS 0.006 0.001 HIS L 110 PHE 0.012 0.001 PHE B 133 TYR 0.017 0.001 TYR A 145 ARG 0.008 0.000 ARG L 22 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4229.06 seconds wall clock time: 80 minutes 12.76 seconds (4812.76 seconds total)