Starting phenix.real_space_refine on Wed Mar 20 01:37:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs0_7578/03_2024/6cs0_7578.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs0_7578/03_2024/6cs0_7578.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs0_7578/03_2024/6cs0_7578.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs0_7578/03_2024/6cs0_7578.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs0_7578/03_2024/6cs0_7578.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs0_7578/03_2024/6cs0_7578.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.007 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 138 5.16 5 C 16490 2.51 5 N 4191 2.21 5 O 5090 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 551": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 677": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 819": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1057": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 1085": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 819": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1085": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 41": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 440": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 548": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 819": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1085": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 25909 Number of models: 1 Model: "" Number of chains: 25 Chain: "A" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8339 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "B" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8342 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "C" Number of atoms: 8343 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1069, 8343 Classifications: {'peptide': 1069} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1015} Chain breaks: 6 Chain: "D" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "E" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "K" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "N" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "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: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "S" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "T" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "U" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "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: "A" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "B" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "C" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Time building chain proxies: 14.00, per 1000 atoms: 0.54 Number of scatterers: 25909 At special positions: 0 Unit cell: (147.29, 144.2, 177.16, 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 138 16.00 O 5090 8.00 N 4191 7.00 C 16490 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS A 19 " - pdb=" SG CYS A 133 " distance=2.03 Simple disulfide: pdb=" SG CYS A 128 " - pdb=" SG CYS A 159 " distance=2.03 Simple disulfide: pdb=" SG CYS A 278 " - pdb=" SG CYS A 288 " distance=2.03 Simple disulfide: pdb=" SG CYS A 323 " - pdb=" SG CYS A 348 " distance=2.03 Simple disulfide: pdb=" SG CYS A 366 " - pdb=" SG CYS A 419 " distance=2.03 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 511 " distance=2.05 Simple disulfide: pdb=" SG CYS A 467 " - pdb=" SG CYS A 474 " distance=2.04 Simple disulfide: pdb=" SG CYS A 524 " - pdb=" SG CYS A 576 " distance=2.03 Simple disulfide: pdb=" SG CYS A 603 " - pdb=" SG CYS A 635 " distance=2.03 Simple disulfide: pdb=" SG CYS A 648 " - pdb=" SG CYS A 657 " distance=2.03 Simple disulfide: pdb=" SG CYS A 720 " - pdb=" SG CYS A 742 " distance=2.02 Simple disulfide: pdb=" SG CYS A 725 " - pdb=" SG CYS A 731 " distance=2.03 Simple disulfide: pdb=" SG CYS A 822 " - pdb=" SG CYS A 833 " distance=2.03 Simple disulfide: pdb=" SG CYS A1014 " - pdb=" SG CYS A1025 " distance=2.01 Simple disulfide: pdb=" SG CYS A1064 " - pdb=" SG CYS A1108 " distance=2.02 Simple disulfide: pdb=" SG CYS B 19 " - pdb=" SG CYS B 133 " distance=2.03 Simple disulfide: pdb=" SG CYS B 128 " - pdb=" SG CYS B 159 " distance=2.03 Simple disulfide: pdb=" SG CYS B 278 " - pdb=" SG CYS B 288 " distance=2.02 Simple disulfide: pdb=" SG CYS B 323 " - pdb=" SG CYS B 348 " distance=2.02 Simple disulfide: pdb=" SG CYS B 366 " - pdb=" SG CYS B 419 " distance=2.03 Simple disulfide: pdb=" SG CYS B 378 " - pdb=" SG CYS B 511 " distance=2.04 Simple disulfide: pdb=" SG CYS B 467 " - pdb=" SG CYS B 474 " distance=2.03 Simple disulfide: pdb=" SG CYS B 524 " - pdb=" SG CYS B 576 " distance=2.03 Simple disulfide: pdb=" SG CYS B 603 " - pdb=" SG CYS B 635 " distance=2.03 Simple disulfide: pdb=" SG CYS B 648 " - pdb=" SG CYS B 657 " distance=2.04 Simple disulfide: pdb=" SG CYS B 720 " - pdb=" SG CYS B 742 " distance=2.02 Simple disulfide: pdb=" SG CYS B 725 " - pdb=" SG CYS B 731 " distance=2.02 Simple disulfide: pdb=" SG CYS B 822 " - pdb=" SG CYS B 833 " distance=2.04 Simple disulfide: pdb=" SG CYS B1014 " - pdb=" SG CYS B1025 " distance=2.02 Simple disulfide: pdb=" SG CYS B1064 " - pdb=" SG CYS B1108 " distance=2.03 Simple disulfide: pdb=" SG CYS C 19 " - pdb=" SG CYS C 133 " distance=2.03 Simple disulfide: pdb=" SG CYS C 128 " - pdb=" SG CYS C 159 " distance=2.03 Simple disulfide: pdb=" SG CYS C 278 " - pdb=" SG CYS C 288 " distance=2.02 Simple disulfide: pdb=" SG CYS C 323 " - pdb=" SG CYS C 348 " distance=2.03 Simple disulfide: pdb=" SG CYS C 366 " - pdb=" SG CYS C 419 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 511 " distance=2.03 Simple disulfide: pdb=" SG CYS C 467 " - pdb=" SG CYS C 474 " distance=2.03 Simple disulfide: pdb=" SG CYS C 524 " - pdb=" SG CYS C 576 " distance=2.03 Simple disulfide: pdb=" SG CYS C 603 " - pdb=" SG CYS C 635 " distance=2.03 Simple disulfide: pdb=" SG CYS C 648 " - pdb=" SG CYS C 657 " distance=2.03 Simple disulfide: pdb=" SG CYS C 720 " - pdb=" SG CYS C 742 " distance=2.02 Simple disulfide: pdb=" SG CYS C 725 " - pdb=" SG CYS C 731 " distance=2.02 Simple disulfide: pdb=" SG CYS C 822 " - pdb=" SG CYS C 833 " distance=2.03 Simple disulfide: pdb=" SG CYS C1014 " - pdb=" SG CYS C1025 " distance=2.02 Simple disulfide: pdb=" SG CYS C1064 " - pdb=" SG CYS C1108 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-3 " BMA E 3 " - " MAN E 4 " ALPHA1-6 " BMA S 3 " - " MAN S 4 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG D 2 " - " BMA D 3 " " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG J 2 " - " BMA J 3 " " NAG K 1 " - " NAG K 2 " " NAG K 2 " - " BMA K 3 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG M 2 " - " BMA M 3 " " NAG N 1 " - " NAG N 2 " " NAG N 2 " - " BMA N 3 " " 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 R 2 " - " BMA R 3 " " NAG S 1 " - " NAG S 2 " " NAG S 2 " - " BMA S 3 " " NAG T 1 " - " NAG T 2 " " NAG T 2 " - " BMA T 3 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " NAG-ASN " NAG A1301 " - " ASN A 65 " " NAG A1305 " - " ASN A 589 " " NAG A1310 " - " ASN A 691 " " NAG A1316 " - " ASN A1056 " " NAG B1301 " - " ASN B 65 " " NAG B1308 " - " ASN B 589 " " NAG B1311 " - " ASN B 691 " " NAG B1320 " - " ASN B1080 " " NAG B1321 " - " ASN B1116 " " NAG C1301 " - " ASN C 65 " " NAG C1304 " - " ASN C 227 " " NAG C1307 " - " ASN C 318 " " NAG C1308 " - " ASN C 589 " " NAG C1312 " - " ASN C 691 " " NAG C1320 " - " ASN C1056 " " NAG D 1 " - " ASN A 269 " " NAG E 1 " - " ASN A 602 " " NAG F 1 " - " ASN A 699 " " NAG G 1 " - " ASN A 783 " " NAG H 1 " - " ASN A1080 " " NAG I 1 " - " ASN A1116 " " NAG J 1 " - " ASN B 269 " " NAG K 1 " - " ASN B 318 " " NAG L 1 " - " ASN B 602 " " NAG M 1 " - " ASN B 699 " " NAG N 1 " - " ASN B 783 " " NAG O 1 " - " ASN B1056 " " NAG P 1 " - " ASN C 119 " " NAG Q 1 " - " ASN C 269 " " NAG R 1 " - " ASN C 602 " " NAG S 1 " - " ASN C 699 " " NAG T 1 " - " ASN C 783 " " NAG U 1 " - " ASN C1080 " " NAG V 1 " - " ASN C1116 " Time building additional restraints: 10.68 Conformation dependent library (CDL) restraints added in 4.7 seconds 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6004 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 52 sheets defined 22.0% alpha, 27.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.48 Creating SS restraints... Processing helix chain 'A' and resid 281 through 291 removed outlier: 3.582A pdb=" N GLU A 285 " --> pdb=" O ASN A 281 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LEU A 286 " --> pdb=" O PRO A 282 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LYS A 287 " --> pdb=" O LEU A 283 " (cutoff:3.500A) Processing helix chain 'A' and resid 325 through 330 removed outlier: 3.806A pdb=" N PHE A 329 " --> pdb=" O PHE A 325 " (cutoff:3.500A) Processing helix chain 'A' and resid 352 through 357 removed outlier: 4.283A pdb=" N TYR A 356 " --> pdb=" O TYR A 352 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 376 removed outlier: 3.863A pdb=" N ASN A 375 " --> pdb=" O THR A 372 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASP A 376 " --> pdb=" O LYS A 373 " (cutoff:3.500A) Processing helix chain 'A' and resid 390 through 394 Processing helix chain 'A' and resid 488 through 492 removed outlier: 3.589A pdb=" N TYR A 491 " --> pdb=" O GLY A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 602 through 612 removed outlier: 3.606A pdb=" N THR A 608 " --> pdb=" O THR A 604 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N HIS A 611 " --> pdb=" O SER A 607 " (cutoff:3.500A) Processing helix chain 'A' and resid 719 through 724 Processing helix chain 'A' and resid 731 through 736 removed outlier: 3.790A pdb=" N LEU A 736 " --> pdb=" O ALA A 732 " (cutoff:3.500A) Processing helix chain 'A' and resid 740 through 765 removed outlier: 3.937A pdb=" N GLN A 744 " --> pdb=" O SER A 740 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ASN A 746 " --> pdb=" O CYS A 742 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N GLU A 755 " --> pdb=" O GLY A 751 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ASP A 757 " --> pdb=" O ALA A 753 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N THR A 760 " --> pdb=" O GLN A 756 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N VAL A 763 " --> pdb=" O ASN A 759 " (cutoff:3.500A) Processing helix chain 'A' and resid 798 through 809 removed outlier: 3.840A pdb=" N LEU A 803 " --> pdb=" O PHE A 799 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N VAL A 808 " --> pdb=" O LEU A 804 " (cutoff:3.500A) Processing helix chain 'A' and resid 848 through 866 removed outlier: 3.570A pdb=" N THR A 856 " --> pdb=" O ILE A 852 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N ALA A 858 " --> pdb=" O ALA A 854 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU A 859 " --> pdb=" O TYR A 855 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL A 860 " --> pdb=" O THR A 856 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLY A 862 " --> pdb=" O ALA A 858 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N THR A 863 " --> pdb=" O LEU A 859 " (cutoff:3.500A) Processing helix chain 'A' and resid 867 through 873 removed outlier: 4.090A pdb=" N GLY A 871 " --> pdb=" O GLY A 867 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLY A 873 " --> pdb=" O THR A 869 " (cutoff:3.500A) Processing helix chain 'A' and resid 879 through 890 Processing helix chain 'A' and resid 895 through 901 removed outlier: 4.095A pdb=" N TYR A 899 " --> pdb=" O GLN A 895 " (cutoff:3.500A) Processing helix chain 'A' and resid 901 through 920 removed outlier: 3.649A pdb=" N ALA A 912 " --> pdb=" O GLN A 908 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N SER A 914 " --> pdb=" O ASN A 910 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE A 916 " --> pdb=" O ALA A 912 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU A 918 " --> pdb=" O SER A 914 " (cutoff:3.500A) Processing helix chain 'A' and resid 927 through 947 removed outlier: 3.519A pdb=" N VAL A 933 " --> pdb=" O LYS A 929 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N LEU A 941 " --> pdb=" O ASN A 937 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN A 947 " --> pdb=" O THR A 943 " (cutoff:3.500A) Processing helix chain 'A' and resid 958 through 966 removed outlier: 4.069A pdb=" N SER A 964 " --> pdb=" O ASN A 960 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N ARG A 965 " --> pdb=" O ASP A 961 " (cutoff:3.500A) Processing helix chain 'A' and resid 967 through 1013 removed outlier: 3.658A pdb=" N GLU A 972 " --> pdb=" O PRO A 968 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N VAL A 973 " --> pdb=" O PRO A 969 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLN A 974 " --> pdb=" O GLU A 970 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LEU A 978 " --> pdb=" O GLN A 974 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N SER A 985 " --> pdb=" O GLY A 981 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU A 986 " --> pdb=" O ARG A 982 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR A 988 " --> pdb=" O GLN A 984 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE A1000 " --> pdb=" O ARG A 996 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ALA A1002 " --> pdb=" O ALA A 998 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N SER A1003 " --> pdb=" O GLU A 999 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N THR A1009 " --> pdb=" O ASN A1005 " (cutoff:3.500A) Processing helix chain 'B' and resid 281 through 291 removed outlier: 3.826A pdb=" N CYS B 288 " --> pdb=" O ALA B 284 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N SER B 289 " --> pdb=" O GLU B 285 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 377 removed outlier: 4.035A pdb=" N ASP B 376 " --> pdb=" O THR B 372 " (cutoff:3.500A) Processing helix chain 'B' and resid 425 through 430 Processing helix chain 'B' and resid 488 through 492 removed outlier: 3.584A pdb=" N TYR B 491 " --> pdb=" O GLY B 488 " (cutoff:3.500A) Processing helix chain 'B' and resid 602 through 612 removed outlier: 3.552A pdb=" N THR B 608 " --> pdb=" O THR B 604 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ALA B 609 " --> pdb=" O ASP B 605 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N HIS B 611 " --> pdb=" O SER B 607 " (cutoff:3.500A) Processing helix chain 'B' and resid 719 through 724 Processing helix chain 'B' and resid 728 through 739 removed outlier: 4.127A pdb=" N ALA B 732 " --> pdb=" O SER B 728 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N GLN B 737 " --> pdb=" O ASN B 733 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TYR B 738 " --> pdb=" O LEU B 734 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLY B 739 " --> pdb=" O LEU B 735 " (cutoff:3.500A) Processing helix chain 'B' and resid 747 through 754 removed outlier: 3.634A pdb=" N ALA B 753 " --> pdb=" O LEU B 749 " (cutoff:3.500A) Processing helix chain 'B' and resid 754 through 765 removed outlier: 3.855A pdb=" N ARG B 758 " --> pdb=" O ALA B 754 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N THR B 760 " --> pdb=" O GLN B 756 " (cutoff:3.500A) Processing helix chain 'B' and resid 798 through 809 removed outlier: 3.659A pdb=" N LEU B 803 " --> pdb=" O PHE B 799 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN B 806 " --> pdb=" O ASP B 802 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N LYS B 807 " --> pdb=" O LEU B 803 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N VAL B 808 " --> pdb=" O LEU B 804 " (cutoff:3.500A) Processing helix chain 'B' and resid 848 through 867 removed outlier: 3.548A pdb=" N GLY B 862 " --> pdb=" O ALA B 858 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N THR B 863 " --> pdb=" O LEU B 859 " (cutoff:3.500A) Processing helix chain 'B' and resid 868 through 873 Processing helix chain 'B' and resid 879 through 891 removed outlier: 3.582A pdb=" N TYR B 886 " --> pdb=" O MET B 882 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N ILE B 891 " --> pdb=" O ARG B 887 " (cutoff:3.500A) Processing helix chain 'B' and resid 894 through 900 removed outlier: 3.941A pdb=" N LEU B 898 " --> pdb=" O THR B 894 " (cutoff:3.500A) Processing helix chain 'B' and resid 901 through 923 removed outlier: 3.513A pdb=" N SER B 914 " --> pdb=" O ASN B 910 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE B 916 " --> pdb=" O ALA B 912 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR B 923 " --> pdb=" O SER B 919 " (cutoff:3.500A) Processing helix chain 'B' and resid 927 through 947 removed outlier: 3.645A pdb=" N VAL B 934 " --> pdb=" O LEU B 930 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ALA B 940 " --> pdb=" O GLN B 936 " (cutoff:3.500A) Processing helix chain 'B' and resid 948 through 950 No H-bonds generated for 'chain 'B' and resid 948 through 950' Processing helix chain 'B' and resid 958 through 965 Processing helix chain 'B' and resid 967 through 997 removed outlier: 3.581A pdb=" N GLU B 972 " --> pdb=" O PRO B 968 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N VAL B 973 " --> pdb=" O PRO B 969 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N GLN B 974 " --> pdb=" O GLU B 970 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N LEU B 978 " --> pdb=" O GLN B 974 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N THR B 980 " --> pdb=" O ASP B 976 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLN B 984 " --> pdb=" O THR B 980 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N TYR B 989 " --> pdb=" O SER B 985 " (cutoff:3.500A) Processing helix chain 'B' and resid 999 through 1004 Processing helix chain 'C' and resid 281 through 291 removed outlier: 3.925A pdb=" N CYS C 288 " --> pdb=" O ALA C 284 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER C 289 " --> pdb=" O GLU C 285 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 357 Processing helix chain 'C' and resid 372 through 377 removed outlier: 3.944A pdb=" N LEU C 377 " --> pdb=" O LYS C 373 " (cutoff:3.500A) Processing helix chain 'C' and resid 403 through 409 removed outlier: 3.900A pdb=" N ASP C 407 " --> pdb=" O GLY C 403 " (cutoff:3.500A) Processing helix chain 'C' and resid 488 through 492 removed outlier: 3.962A pdb=" N TYR C 491 " --> pdb=" O GLY C 488 " (cutoff:3.500A) Processing helix chain 'C' and resid 602 through 612 removed outlier: 3.584A pdb=" N VAL C 606 " --> pdb=" O ASN C 602 " (cutoff:3.500A) Processing helix chain 'C' and resid 728 through 736 removed outlier: 3.588A pdb=" N ALA C 732 " --> pdb=" O SER C 728 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ASN C 733 " --> pdb=" O THR C 729 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 739 No H-bonds generated for 'chain 'C' and resid 737 through 739' Processing helix chain 'C' and resid 740 through 765 removed outlier: 3.795A pdb=" N GLN C 744 " --> pdb=" O SER C 740 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA C 753 " --> pdb=" O LEU C 749 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ASP C 757 " --> pdb=" O ALA C 753 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N PHE C 764 " --> pdb=" O THR C 760 " (cutoff:3.500A) Processing helix chain 'C' and resid 798 through 808 removed outlier: 3.708A pdb=" N ASN C 806 " --> pdb=" O ASP C 802 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N VAL C 808 " --> pdb=" O LEU C 804 " (cutoff:3.500A) Processing helix chain 'C' and resid 848 through 864 removed outlier: 3.598A pdb=" N VAL C 860 " --> pdb=" O THR C 856 " (cutoff:3.500A) Processing helix chain 'C' and resid 867 through 873 removed outlier: 4.015A pdb=" N GLY C 871 " --> pdb=" O GLY C 867 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N ALA C 872 " --> pdb=" O TRP C 868 " (cutoff:3.500A) Processing helix chain 'C' and resid 879 through 890 removed outlier: 3.909A pdb=" N TYR C 886 " --> pdb=" O MET C 882 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ARG C 887 " --> pdb=" O GLN C 883 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N PHE C 888 " --> pdb=" O MET C 884 " (cutoff:3.500A) Processing helix chain 'C' and resid 895 through 901 removed outlier: 3.521A pdb=" N TYR C 899 " --> pdb=" O GLN C 895 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ASN C 901 " --> pdb=" O VAL C 897 " (cutoff:3.500A) Processing helix chain 'C' and resid 901 through 923 removed outlier: 4.106A pdb=" N ASN C 910 " --> pdb=" O ALA C 906 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ALA C 912 " --> pdb=" O GLN C 908 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N SER C 914 " --> pdb=" O ASN C 910 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N THR C 921 " --> pdb=" O GLN C 917 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N THR C 923 " --> pdb=" O SER C 919 " (cutoff:3.500A) Processing helix chain 'C' and resid 927 through 947 removed outlier: 3.936A pdb=" N VAL C 934 " --> pdb=" O LEU C 930 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASN C 937 " --> pdb=" O VAL C 933 " (cutoff:3.500A) Processing helix chain 'C' and resid 959 through 964 Processing helix chain 'C' and resid 967 through 1015 removed outlier: 3.626A pdb=" N GLU C 972 " --> pdb=" O PRO C 968 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU C 978 " --> pdb=" O GLN C 974 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N THR C 980 " --> pdb=" O ASP C 976 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU C 983 " --> pdb=" O ILE C 979 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N LEU C1006 " --> pdb=" O ALA C1002 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N SER C1012 " --> pdb=" O ALA C1008 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 31 through 35 removed outlier: 7.705A pdb=" N ASN A 65 " --> pdb=" O TYR A 256 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N TYR A 256 " --> pdb=" O ASN A 65 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA A 251 " --> pdb=" O THR A 92 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ALA A 90 " --> pdb=" O PHE A 253 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE A 87 " --> pdb=" O PHE A 187 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N LYS A 180 " --> pdb=" O ILE A 203 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 31 through 35 removed outlier: 7.705A pdb=" N ASN A 65 " --> pdb=" O TYR A 256 " (cutoff:3.500A) removed outlier: 5.556A pdb=" N TYR A 256 " --> pdb=" O ASN A 65 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA A 251 " --> pdb=" O THR A 92 " (cutoff:3.500A) removed outlier: 4.427A pdb=" N ALA A 90 " --> pdb=" O PHE A 253 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N ILE A 87 " --> pdb=" O PHE A 187 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N LEU A 194 " --> pdb=" O LYS A 221 " (cutoff:3.500A) removed outlier: 4.467A pdb=" N LYS A 221 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N VAL A 196 " --> pdb=" O ILE A 219 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N ILE A 219 " --> pdb=" O VAL A 196 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 46 through 47 removed outlier: 6.857A pdb=" N VAL C 313 " --> pdb=" O ASN C 528 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 51 through 59 removed outlier: 3.655A pdb=" N ASP A 57 " --> pdb=" O THR A 260 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASP A 274 " --> pdb=" O LYS A 265 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 81 through 82 removed outlier: 3.593A pdb=" N GLY A 100 " --> pdb=" O ILE A 234 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TRP A 101 " --> pdb=" O ILE A 116 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N ARG A 126 " --> pdb=" O ILE A 115 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N VAL A 123 " --> pdb=" O TYR A 163 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N TYR A 163 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ILE A 125 " --> pdb=" O PHE A 161 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N PHE A 161 " --> pdb=" O ILE A 125 " (cutoff:3.500A) removed outlier: 6.589A pdb=" N ALA A 127 " --> pdb=" O CYS A 159 " (cutoff:3.500A) removed outlier: 4.307A pdb=" N CYS A 159 " --> pdb=" O ALA A 127 " (cutoff:3.500A) removed outlier: 4.656A pdb=" N ASN A 155 " --> pdb=" O GLU A 131 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 146 through 149 removed outlier: 3.715A pdb=" N THR A 146 " --> pdb=" O SER A 141 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N ALA A 139 " --> pdb=" O THR A 148 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N PHE A 138 " --> pdb=" O ALA A 237 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 615 through 616 removed outlier: 5.053A pdb=" N ILE A 299 " --> pdb=" O THR A 585 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N THR A 585 " --> pdb=" O ILE A 299 " (cutoff:3.500A) removed outlier: 5.679A pdb=" N GLN A 301 " --> pdb=" O VAL A 583 " (cutoff:3.500A) removed outlier: 6.185A pdb=" N VAL A 583 " --> pdb=" O GLN A 301 " (cutoff:3.500A) removed outlier: 4.866A pdb=" N SER A 303 " --> pdb=" O VAL A 581 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N VAL A 581 " --> pdb=" O SER A 303 " (cutoff:3.500A) removed outlier: 4.071A pdb=" N GLY A 580 " --> pdb=" O GLN A 599 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N TYR A 598 " --> pdb=" O CYS A 635 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 312 through 314 removed outlier: 6.206A pdb=" N VAL A 313 " --> pdb=" O ASN A 528 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N LEU A 532 " --> pdb=" O PHE A 529 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N SER A 561 " --> pdb=" O GLY A 552 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N PHE A 551 " --> pdb=" O PHE B 47 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 341 through 345 removed outlier: 3.994A pdb=" N CYS A 419 " --> pdb=" O LEU A 499 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N LYS A 365 " --> pdb=" O VAL A 420 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 439 through 441 removed outlier: 3.666A pdb=" N TYR A 440 " --> pdb=" O ASN A 479 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 640 through 646 removed outlier: 4.942A pdb=" N THR A 678 " --> pdb=" O VAL A 642 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N THR A 644 " --> pdb=" O THR A 678 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 683 through 685 removed outlier: 6.444A pdb=" N ALA A 683 " --> pdb=" O MET B 770 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 699 through 710 removed outlier: 3.705A pdb=" N SER A 703 " --> pdb=" O THR A1048 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS A1046 " --> pdb=" O THR A 705 " (cutoff:3.500A) removed outlier: 5.996A pdb=" N LEU A1045 " --> pdb=" O SER A1033 " (cutoff:3.500A) removed outlier: 4.334A pdb=" N SER A1033 " --> pdb=" O LEU A1045 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N VAL A1047 " --> pdb=" O LEU A1031 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 699 through 710 removed outlier: 3.705A pdb=" N SER A 703 " --> pdb=" O THR A1048 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS A1046 " --> pdb=" O THR A 705 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 715 through 718 removed outlier: 4.218A pdb=" N LYS A 715 " --> pdb=" O LEU A 843 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 769 through 770 Processing sheet with id=AB8, first strand: chain 'A' and resid 1058 through 1060 removed outlier: 3.714A pdb=" N THR A1058 " --> pdb=" O PHE A1079 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N PHE A1077 " --> pdb=" O ALA A1060 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL A1076 " --> pdb=" O THR A1087 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N THR A1087 " --> pdb=" O VAL A1076 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 1102 through 1107 removed outlier: 3.959A pdb=" N SER A1105 " --> pdb=" O ALA A1069 " (cutoff:3.500A) removed outlier: 4.638A pdb=" N ALA A1069 " --> pdb=" O SER A1105 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS A1068 " --> pdb=" O HIS A1065 " (cutoff:3.500A) removed outlier: 6.689A pdb=" N ALA A1062 " --> pdb=" O ILE A1115 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 31 through 35 removed outlier: 3.566A pdb=" N THR B 31 " --> pdb=" O GLY B 68 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TYR B 252 " --> pdb=" O PHE B 69 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N LYS B 180 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N VAL B 186 " --> pdb=" O TYR B 197 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N VAL B 196 " --> pdb=" O PHE B 220 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N LYS B 198 " --> pdb=" O PRO B 218 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 31 through 35 removed outlier: 3.566A pdb=" N THR B 31 " --> pdb=" O GLY B 68 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N TYR B 252 " --> pdb=" O PHE B 69 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 52 through 59 removed outlier: 3.652A pdb=" N ASP B 57 " --> pdb=" O THR B 260 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N THR B 260 " --> pdb=" O ASP B 57 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N VAL B 276 " --> pdb=" O MET B 263 " (cutoff:3.500A) removed outlier: 3.913A pdb=" N ASP B 274 " --> pdb=" O LYS B 265 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 81 through 82 removed outlier: 5.771A pdb=" N PHE B 138 " --> pdb=" O ALA B 237 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N SER B 239 " --> pdb=" O PHE B 138 " (cutoff:3.500A) removed outlier: 6.247A pdb=" N VAL B 140 " --> pdb=" O SER B 239 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N ALA B 139 " --> pdb=" O THR B 148 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 81 through 82 removed outlier: 3.717A pdb=" N PHE B 161 " --> pdb=" O ALA B 127 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 615 through 616 removed outlier: 3.533A pdb=" N TYR B 300 " --> pdb=" O VAL B 583 " (cutoff:3.500A) removed outlier: 4.139A pdb=" N VAL B 581 " --> pdb=" O THR B 302 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N ASN B 304 " --> pdb=" O GLY B 579 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N GLY B 579 " --> pdb=" O ASN B 304 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LEU B 636 " --> pdb=" O PHE B 629 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 312 through 314 removed outlier: 6.687A pdb=" N VAL B 313 " --> pdb=" O ASN B 528 " (cutoff:3.500A) removed outlier: 4.026A pdb=" N GLY B 534 " --> pdb=" O PHE B 527 " (cutoff:3.500A) removed outlier: 5.660A pdb=" N ASP B 560 " --> pdb=" O ILE B 573 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER B 561 " --> pdb=" O GLY B 552 " (cutoff:3.500A) removed outlier: 7.050A pdb=" N PHE B 551 " --> pdb=" O PHE C 47 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 341 through 345 removed outlier: 3.570A pdb=" N GLU B 341 " --> pdb=" O SER B 386 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP B 385 " --> pdb=" O VAL B 498 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N LEU B 421 " --> pdb=" O VAL B 497 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N CYS B 419 " --> pdb=" O LEU B 499 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 348 through 349 removed outlier: 6.036A pdb=" N CYS B 348 " --> pdb=" O CYS B 511 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 439 through 441 Processing sheet with id=AD2, first strand: chain 'B' and resid 640 through 646 removed outlier: 5.855A pdb=" N GLU B 640 " --> pdb=" O ALA B 676 " (cutoff:3.500A) removed outlier: 8.252A pdb=" N THR B 678 " --> pdb=" O GLU B 640 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N VAL B 642 " --> pdb=" O THR B 678 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N HIS B 661 " --> pdb=" O SER B 673 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N ILE B 656 " --> pdb=" O ILE B 652 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 683 through 685 removed outlier: 6.114A pdb=" N ALA B 683 " --> pdb=" O MET C 770 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD3 Processing sheet with id=AD4, first strand: chain 'B' and resid 693 through 696 removed outlier: 3.509A pdb=" N ARG B1055 " --> pdb=" O ILE B 696 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N THR B1058 " --> pdb=" O PHE B1079 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA B1060 " --> pdb=" O PHE B1077 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N PHE B1077 " --> pdb=" O ALA B1060 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N VAL B1076 " --> pdb=" O THR B1087 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR B1087 " --> pdb=" O VAL B1076 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N GLN B1088 " --> pdb=" O SER B1093 " (cutoff:3.500A) removed outlier: 5.176A pdb=" N SER B1093 " --> pdb=" O GLN B1088 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 701 through 709 removed outlier: 4.018A pdb=" N SER B 703 " --> pdb=" O THR B1048 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR B1048 " --> pdb=" O SER B 703 " (cutoff:3.500A) removed outlier: 6.432A pdb=" N LEU B1045 " --> pdb=" O SER B1033 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N SER B1033 " --> pdb=" O LEU B1045 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N VAL B1047 " --> pdb=" O LEU B1031 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 701 through 709 removed outlier: 4.018A pdb=" N SER B 703 " --> pdb=" O THR B1048 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N THR B1048 " --> pdb=" O SER B 703 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLY B1041 " --> pdb=" O ALA B1038 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 717 through 718 Processing sheet with id=AD8, first strand: chain 'B' and resid 778 through 779 Processing sheet with id=AD9, first strand: chain 'B' and resid 821 through 822 Processing sheet with id=AE1, first strand: chain 'B' and resid 1102 through 1104 removed outlier: 3.773A pdb=" N HIS B1065 " --> pdb=" O LYS B1068 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N TYR B1070 " --> pdb=" O ILE B1063 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE B1063 " --> pdb=" O TYR B1070 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 32 through 35 removed outlier: 3.630A pdb=" N SER C 64 " --> pdb=" O SER C 35 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ASN C 65 " --> pdb=" O TYR C 256 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N TYR C 256 " --> pdb=" O ASN C 65 " (cutoff:3.500A) removed outlier: 4.161A pdb=" N THR C 67 " --> pdb=" O VAL C 254 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N VAL C 254 " --> pdb=" O THR C 67 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LYS C 188 " --> pdb=" O TYR C 195 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N LEU C 194 " --> pdb=" O LYS C 221 " (cutoff:3.500A) removed outlier: 4.157A pdb=" N LYS C 221 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL C 196 " --> pdb=" O ILE C 219 " (cutoff:3.500A) removed outlier: 5.664A pdb=" N TYR C 200 " --> pdb=" O THR C 215 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N THR C 215 " --> pdb=" O TYR C 200 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N ARG C 38 " --> pdb=" O ASN C 214 " (cutoff:3.500A) removed outlier: 8.735A pdb=" N LEU C 216 " --> pdb=" O ARG C 38 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N VAL C 40 " --> pdb=" O LEU C 216 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 52 through 59 removed outlier: 3.612A pdb=" N THR C 260 " --> pdb=" O ASP C 57 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ASP C 274 " --> pdb=" O LYS C 265 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 81 through 82 removed outlier: 3.612A pdb=" N GLY C 100 " --> pdb=" O ILE C 234 " (cutoff:3.500A) removed outlier: 6.571A pdb=" N VAL C 123 " --> pdb=" O ILE C 164 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N ILE C 164 " --> pdb=" O VAL C 123 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N ILE C 125 " --> pdb=" O GLU C 162 " (cutoff:3.500A) removed outlier: 4.183A pdb=" N GLU C 162 " --> pdb=" O ILE C 125 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N ALA C 127 " --> pdb=" O THR C 160 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASN C 129 " --> pdb=" O ASN C 158 " (cutoff:3.500A) removed outlier: 5.714A pdb=" N ASN C 158 " --> pdb=" O ASN C 129 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N GLU C 131 " --> pdb=" O ALA C 156 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N ALA C 156 " --> pdb=" O GLU C 131 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 137 through 140 removed outlier: 6.861A pdb=" N PHE C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 5.191A pdb=" N THR C 150 " --> pdb=" O PHE C 137 " (cutoff:3.500A) removed outlier: 6.687A pdb=" N ALA C 139 " --> pdb=" O THR C 148 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 298 through 301 removed outlier: 3.503A pdb=" N GLY C 298 " --> pdb=" O THR C 585 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N SER C 582 " --> pdb=" O LEU C 597 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 578 through 579 removed outlier: 3.752A pdb=" N GLY C 579 " --> pdb=" O PHE C 305 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 341 through 345 removed outlier: 3.887A pdb=" N VAL C 382 " --> pdb=" O ILE C 345 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 439 through 441 removed outlier: 3.503A pdb=" N ASN C 479 " --> pdb=" O TYR C 440 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 640 through 646 removed outlier: 4.284A pdb=" N THR C 678 " --> pdb=" O VAL C 642 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N THR C 644 " --> pdb=" O THR C 678 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N ILE C 656 " --> pdb=" O ILE C 652 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 693 through 697 removed outlier: 3.563A pdb=" N ALA C1060 " --> pdb=" O PHE C1077 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N PHE C1077 " --> pdb=" O ALA C1060 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 700 through 710 removed outlier: 3.525A pdb=" N MET C1032 " --> pdb=" O VAL C1047 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N TYR C1049 " --> pdb=" O HIS C1030 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N HIS C1030 " --> pdb=" O TYR C1049 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 716 through 718 Processing sheet with id=AF5, first strand: chain 'C' and resid 778 through 779 Processing sheet with id=AF6, first strand: chain 'C' and resid 822 through 823 removed outlier: 3.506A pdb=" N LEU C 823 " --> pdb=" O ILE C 832 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 1102 through 1107 removed outlier: 3.972A pdb=" N SER C1105 " --> pdb=" O ALA C1069 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N ALA C1069 " --> pdb=" O SER C1105 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N ALA C1062 " --> pdb=" O ILE C1115 " (cutoff:3.500A) 872 hydrogen bonds defined for protein. 2379 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 13.59 Time building geometry restraints manager: 11.46 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 8129 1.34 - 1.47: 7056 1.47 - 1.60: 11134 1.60 - 1.73: 0 1.73 - 1.86: 186 Bond restraints: 26505 Sorted by residual: bond pdb=" C LYS C 142 " pdb=" N PRO C 143 " ideal model delta sigma weight residual 1.336 1.387 -0.052 9.80e-03 1.04e+04 2.77e+01 bond pdb=" C1 NAG I 1 " pdb=" O5 NAG I 1 " ideal model delta sigma weight residual 1.406 1.466 -0.060 2.00e-02 2.50e+03 8.86e+00 bond pdb=" C1 NAG O 2 " pdb=" O5 NAG O 2 " ideal model delta sigma weight residual 1.406 1.463 -0.057 2.00e-02 2.50e+03 8.05e+00 bond pdb=" C1 MAN S 4 " pdb=" C2 MAN S 4 " ideal model delta sigma weight residual 1.526 1.578 -0.052 2.00e-02 2.50e+03 6.65e+00 bond pdb=" C VAL C 842 " pdb=" N LEU C 843 " ideal model delta sigma weight residual 1.331 1.264 0.067 2.83e-02 1.25e+03 5.60e+00 ... (remaining 26500 not shown) Histogram of bond angle deviations from ideal: 98.88 - 106.33: 758 106.33 - 113.78: 15022 113.78 - 121.22: 12975 121.22 - 128.67: 7179 128.67 - 136.12: 128 Bond angle restraints: 36062 Sorted by residual: angle pdb=" C TYR B1070 " pdb=" N PHE B1071 " pdb=" CA PHE B1071 " ideal model delta sigma weight residual 121.61 136.12 -14.51 1.39e+00 5.18e-01 1.09e+02 angle pdb=" C PHE B 83 " pdb=" N LYS B 84 " pdb=" CA LYS B 84 " ideal model delta sigma weight residual 121.54 131.08 -9.54 1.91e+00 2.74e-01 2.49e+01 angle pdb=" N PRO A 968 " pdb=" CA PRO A 968 " pdb=" C PRO A 968 " ideal model delta sigma weight residual 110.70 116.55 -5.85 1.22e+00 6.72e-01 2.30e+01 angle pdb=" C PHE C 83 " pdb=" N LYS C 84 " pdb=" CA LYS C 84 " ideal model delta sigma weight residual 121.54 130.65 -9.11 1.91e+00 2.74e-01 2.27e+01 angle pdb=" C ARG B 207 " pdb=" N ASP B 208 " pdb=" CA ASP B 208 " ideal model delta sigma weight residual 120.82 127.95 -7.13 1.50e+00 4.44e-01 2.26e+01 ... (remaining 36057 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 21.97: 16032 21.97 - 43.94: 397 43.94 - 65.91: 57 65.91 - 87.88: 73 87.88 - 109.85: 45 Dihedral angle restraints: 16604 sinusoidal: 7270 harmonic: 9334 Sorted by residual: dihedral pdb=" CB CYS B 822 " pdb=" SG CYS B 822 " pdb=" SG CYS B 833 " pdb=" CB CYS B 833 " ideal model delta sinusoidal sigma weight residual 93.00 7.64 85.36 1 1.00e+01 1.00e-02 8.82e+01 dihedral pdb=" CB CYS A1014 " pdb=" SG CYS A1014 " pdb=" SG CYS A1025 " pdb=" CB CYS A1025 " ideal model delta sinusoidal sigma weight residual -86.00 -166.74 80.74 1 1.00e+01 1.00e-02 8.06e+01 dihedral pdb=" CB CYS C 323 " pdb=" SG CYS C 323 " pdb=" SG CYS C 348 " pdb=" CB CYS C 348 " ideal model delta sinusoidal sigma weight residual -86.00 -160.36 74.36 1 1.00e+01 1.00e-02 7.01e+01 ... (remaining 16601 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.086: 3668 0.086 - 0.173: 552 0.173 - 0.259: 19 0.259 - 0.346: 18 0.346 - 0.432: 7 Chirality restraints: 4264 Sorted by residual: chirality pdb=" C1 NAG T 1 " pdb=" ND2 ASN C 783 " pdb=" C2 NAG T 1 " pdb=" O5 NAG T 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.97 -0.43 2.00e-01 2.50e+01 4.67e+00 chirality pdb=" CB ILE A 72 " pdb=" CA ILE A 72 " pdb=" CG1 ILE A 72 " pdb=" CG2 ILE A 72 " both_signs ideal model delta sigma weight residual False 2.64 2.23 0.41 2.00e-01 2.50e+01 4.27e+00 chirality pdb=" C1 NAG V 1 " pdb=" ND2 ASN C1116 " pdb=" C2 NAG V 1 " pdb=" O5 NAG V 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.01 -0.39 2.00e-01 2.50e+01 3.79e+00 ... (remaining 4261 not shown) Planarity restraints: 4603 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE C 22 " -0.016 2.00e-02 2.50e+03 2.23e-02 8.73e+00 pdb=" CG PHE C 22 " 0.050 2.00e-02 2.50e+03 pdb=" CD1 PHE C 22 " -0.024 2.00e-02 2.50e+03 pdb=" CD2 PHE C 22 " -0.011 2.00e-02 2.50e+03 pdb=" CE1 PHE C 22 " 0.006 2.00e-02 2.50e+03 pdb=" CE2 PHE C 22 " -0.006 2.00e-02 2.50e+03 pdb=" CZ PHE C 22 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C PRO C 968 " 0.049 5.00e-02 4.00e+02 7.37e-02 8.70e+00 pdb=" N PRO C 969 " -0.127 5.00e-02 4.00e+02 pdb=" CA PRO C 969 " 0.037 5.00e-02 4.00e+02 pdb=" CD PRO C 969 " 0.042 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ALA A1060 " -0.049 5.00e-02 4.00e+02 7.34e-02 8.63e+00 pdb=" N PRO A1061 " 0.127 5.00e-02 4.00e+02 pdb=" CA PRO A1061 " -0.038 5.00e-02 4.00e+02 pdb=" CD PRO A1061 " -0.040 5.00e-02 4.00e+02 ... (remaining 4600 not shown) Histogram of nonbonded interaction distances: 2.25 - 2.78: 5827 2.78 - 3.31: 22718 3.31 - 3.84: 43386 3.84 - 4.37: 50641 4.37 - 4.90: 84270 Nonbonded interactions: 206842 Sorted by model distance: nonbonded pdb=" OD2 ASP C 564 " pdb=" OG1 THR C 567 " model vdw 2.254 2.440 nonbonded pdb=" OG SER B 690 " pdb=" OD1 ASN B 692 " model vdw 2.267 2.440 nonbonded pdb=" O GLN A 917 " pdb=" OG1 THR A 921 " model vdw 2.268 2.440 nonbonded pdb=" OG1 THR A 425 " pdb=" O PRO A 493 " model vdw 2.268 2.440 nonbonded pdb=" OH TYR B 738 " pdb=" OG1 THR B 980 " model vdw 2.269 2.440 ... (remaining 206837 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 18 through 366 or resid 371 through 823 or resid 831 throu \ gh 1120 or resid 1301 through 1316)) selection = (chain 'B' and (resid 18 through 366 or resid 371 through 662 or resid 672 throu \ gh 1120 or resid 1301 through 1320)) selection = (chain 'C' and (resid 18 through 823 or resid 831 through 1120 or resid 1301 thr \ ough 1308)) } ncs_group { reference = chain 'D' selection = chain 'F' selection = chain 'J' selection = chain 'K' selection = chain 'M' selection = chain 'N' selection = chain 'R' selection = chain 'T' selection = chain 'U' } ncs_group { reference = chain 'E' selection = chain 'S' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'L' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'V' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.610 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: 0.020 Extract box with map and model: 8.340 Check model and map are aligned: 0.330 Set scattering table: 0.240 Process input model: 73.670 Find NCS groups from input model: 2.110 Set up NCS constraints: 0.320 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:2.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 89.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6566 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.076 26505 Z= 0.457 Angle : 1.009 14.511 36062 Z= 0.541 Chirality : 0.062 0.432 4264 Planarity : 0.007 0.074 4569 Dihedral : 13.451 109.847 10465 Min Nonbonded Distance : 2.254 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.78 % Favored : 92.22 % Rotamer: Outliers : 0.04 % Allowed : 0.72 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.17 % 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: -4.10 (0.12), residues: 3163 helix: -3.93 (0.12), residues: 621 sheet: -1.60 (0.20), residues: 603 loop : -2.79 (0.12), residues: 1939 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRP B 423 HIS 0.012 0.002 HIS B1065 PHE 0.050 0.004 PHE C 22 TYR 0.031 0.003 TYR C 42 ARG 0.011 0.001 ARG B 99 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 447 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 446 time to evaluate : 2.745 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 101 TRP cc_start: 0.6327 (m-90) cc_final: 0.5611 (m-90) REVERT: A 245 TRP cc_start: 0.2737 (m100) cc_final: 0.1962 (m-90) REVERT: A 302 THR cc_start: 0.9344 (t) cc_final: 0.9116 (m) REVERT: B 230 ASN cc_start: 0.5756 (m-40) cc_final: 0.5257 (m-40) REVERT: B 263 MET cc_start: 0.6450 (ttm) cc_final: 0.6243 (ttp) REVERT: B 375 ASN cc_start: 0.7515 (m-40) cc_final: 0.7292 (t0) REVERT: B 944 LEU cc_start: 0.8505 (tp) cc_final: 0.8294 (tp) REVERT: B 996 ARG cc_start: 0.7189 (ttm110) cc_final: 0.6922 (ttm110) REVERT: B 1033 SER cc_start: 0.6998 (t) cc_final: 0.6778 (t) REVERT: B 1114 ILE cc_start: 0.5762 (tt) cc_final: 0.5546 (tt) REVERT: C 144 MET cc_start: 0.5475 (mtp) cc_final: 0.3372 (tmm) REVERT: C 346 SER cc_start: 0.7873 (t) cc_final: 0.7571 (p) REVERT: C 1079 PHE cc_start: 0.4127 (t80) cc_final: 0.3832 (t80) outliers start: 1 outliers final: 1 residues processed: 447 average time/residue: 0.4054 time to fit residues: 274.0985 Evaluate side-chains 226 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 225 time to evaluate : 2.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 708 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 268 optimal weight: 0.9980 chunk 241 optimal weight: 3.9990 chunk 133 optimal weight: 3.9990 chunk 82 optimal weight: 20.0000 chunk 162 optimal weight: 5.9990 chunk 128 optimal weight: 20.0000 chunk 249 optimal weight: 0.4980 chunk 96 optimal weight: 6.9990 chunk 151 optimal weight: 20.0000 chunk 185 optimal weight: 6.9990 chunk 288 optimal weight: 1.9990 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 112 GLN A 230 ASN A 733 ASN ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1117 ASN ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN B 641 HIS B 806 ASN ** B 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN B1065 HIS ** B1088 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 149 HIS ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 347 ASN C 746 ASN C 889 ASN C 908 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6654 moved from start: 0.2204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.115 26505 Z= 0.246 Angle : 0.712 9.681 36062 Z= 0.373 Chirality : 0.048 0.274 4264 Planarity : 0.005 0.057 4569 Dihedral : 11.681 79.294 4799 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 13.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.89 % Favored : 93.11 % Rotamer: Outliers : 1.69 % Allowed : 6.29 % Favored : 92.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.27 (0.13), residues: 3163 helix: -2.54 (0.16), residues: 645 sheet: -1.05 (0.20), residues: 632 loop : -2.54 (0.12), residues: 1886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 423 HIS 0.004 0.001 HIS A1046 PHE 0.025 0.002 PHE A 83 TYR 0.018 0.002 TYR C 252 ARG 0.009 0.001 ARG A 996 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 324 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 277 time to evaluate : 2.679 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 101 TRP cc_start: 0.5521 (m-90) cc_final: 0.5277 (m-90) REVERT: A 182 LEU cc_start: 0.7960 (tp) cc_final: 0.7616 (pp) REVERT: A 245 TRP cc_start: 0.2723 (m100) cc_final: 0.2117 (m-90) REVERT: A 755 GLU cc_start: 0.6122 (mm-30) cc_final: 0.5197 (mm-30) REVERT: A 1120 TYR cc_start: 0.6378 (m-10) cc_final: 0.6145 (t80) REVERT: B 375 ASN cc_start: 0.7631 (m-40) cc_final: 0.7004 (t0) REVERT: B 620 ARG cc_start: 0.7646 (mmp80) cc_final: 0.7267 (mmp80) REVERT: B 1013 GLU cc_start: 0.5136 (mm-30) cc_final: 0.4502 (mm-30) REVERT: C 144 MET cc_start: 0.5372 (mtp) cc_final: 0.3332 (tmm) REVERT: C 346 SER cc_start: 0.7910 (t) cc_final: 0.7641 (p) REVERT: C 744 GLN cc_start: 0.7841 (mm-40) cc_final: 0.7590 (mm-40) outliers start: 47 outliers final: 27 residues processed: 311 average time/residue: 0.3655 time to fit residues: 182.5573 Evaluate side-chains 242 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 215 time to evaluate : 2.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 539 THR Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 616 THR Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 745 LEU Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1023 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 289 SER Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 712 SER Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 1032 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 160 optimal weight: 7.9990 chunk 89 optimal weight: 6.9990 chunk 240 optimal weight: 0.0000 chunk 196 optimal weight: 9.9990 chunk 79 optimal weight: 0.8980 chunk 289 optimal weight: 9.9990 chunk 312 optimal weight: 9.9990 chunk 257 optimal weight: 10.0000 chunk 286 optimal weight: 3.9990 chunk 98 optimal weight: 0.9980 chunk 232 optimal weight: 0.8980 overall best weight: 1.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 109 ASN B 122 ASN B 786 GLN B 896 ASN B 904 GLN B 974 GLN B1088 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6633 moved from start: 0.2763 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 26505 Z= 0.185 Angle : 0.625 8.936 36062 Z= 0.324 Chirality : 0.046 0.263 4264 Planarity : 0.004 0.060 4569 Dihedral : 8.781 60.070 4799 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 12.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.07 % Favored : 93.93 % Rotamer: Outliers : 2.05 % Allowed : 7.37 % Favored : 90.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.78 (0.14), residues: 3163 helix: -1.60 (0.19), residues: 649 sheet: -0.87 (0.20), residues: 645 loop : -2.39 (0.13), residues: 1869 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP B1084 HIS 0.006 0.001 HIS A 611 PHE 0.024 0.002 PHE A 83 TYR 0.018 0.001 TYR B1049 ARG 0.007 0.001 ARG A1055 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 317 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 260 time to evaluate : 2.523 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 101 TRP cc_start: 0.5552 (m-90) cc_final: 0.5270 (m-90) REVERT: A 184 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7438 (mp0) REVERT: A 245 TRP cc_start: 0.2780 (m100) cc_final: 0.2182 (m-90) REVERT: A 257 LEU cc_start: 0.6654 (mp) cc_final: 0.6054 (mp) REVERT: A 942 ASN cc_start: 0.7967 (p0) cc_final: 0.7710 (p0) REVERT: A 1120 TYR cc_start: 0.6335 (m-10) cc_final: 0.6126 (t80) REVERT: B 375 ASN cc_start: 0.7612 (m-40) cc_final: 0.6895 (t0) REVERT: B 620 ARG cc_start: 0.7713 (mmp80) cc_final: 0.7446 (mmp80) REVERT: B 759 ASN cc_start: 0.7843 (m-40) cc_final: 0.7569 (m-40) REVERT: B 884 MET cc_start: 0.7046 (mmm) cc_final: 0.6627 (mmm) REVERT: B 1013 GLU cc_start: 0.4849 (mm-30) cc_final: 0.4207 (mm-30) REVERT: C 144 MET cc_start: 0.5294 (mtp) cc_final: 0.3242 (tmm) REVERT: C 337 VAL cc_start: 0.5678 (OUTLIER) cc_final: 0.5450 (t) REVERT: C 346 SER cc_start: 0.7901 (t) cc_final: 0.7629 (p) REVERT: C 984 GLN cc_start: 0.8097 (pp30) cc_final: 0.7803 (pp30) outliers start: 57 outliers final: 37 residues processed: 299 average time/residue: 0.3556 time to fit residues: 170.5133 Evaluate side-chains 245 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 206 time to evaluate : 2.729 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 66 VAL Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 539 THR Chi-restraints excluded: chain A residue 616 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 745 LEU Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 852 ILE Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain C residue 263 MET Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 1032 MET Chi-restraints excluded: chain C residue 1063 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 285 optimal weight: 9.9990 chunk 217 optimal weight: 30.0000 chunk 150 optimal weight: 30.0000 chunk 32 optimal weight: 6.9990 chunk 138 optimal weight: 8.9990 chunk 194 optimal weight: 4.9990 chunk 290 optimal weight: 10.0000 chunk 307 optimal weight: 2.9990 chunk 151 optimal weight: 30.0000 chunk 275 optimal weight: 6.9990 chunk 82 optimal weight: 2.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 357 ASN ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 GLN B 149 HIS B 611 HIS B 786 GLN B 896 ASN B1036 GLN C 29 ASN ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 435 ASN ** C1030 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1036 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6829 moved from start: 0.3451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.112 26505 Z= 0.381 Angle : 0.776 10.629 36062 Z= 0.403 Chirality : 0.050 0.299 4264 Planarity : 0.005 0.059 4569 Dihedral : 8.081 52.766 4799 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 18.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.11 % Favored : 90.89 % Rotamer: Outliers : 2.91 % Allowed : 9.17 % Favored : 87.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.93 (0.13), residues: 3163 helix: -1.69 (0.18), residues: 645 sheet: -0.95 (0.20), residues: 629 loop : -2.51 (0.13), residues: 1889 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 340 HIS 0.010 0.002 HIS C1065 PHE 0.033 0.003 PHE B 83 TYR 0.019 0.002 TYR C 352 ARG 0.014 0.001 ARG B 395 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 282 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 201 time to evaluate : 2.763 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 184 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7663 (mp0) REVERT: A 245 TRP cc_start: 0.3085 (m100) cc_final: 0.1866 (m-90) REVERT: A 942 ASN cc_start: 0.8259 (p0) cc_final: 0.7945 (p0) REVERT: A 1120 TYR cc_start: 0.6564 (m-10) cc_final: 0.6172 (t80) REVERT: B 263 MET cc_start: 0.6916 (ttm) cc_final: 0.6513 (ttp) REVERT: B 299 ILE cc_start: 0.9004 (OUTLIER) cc_final: 0.8743 (pt) REVERT: B 884 MET cc_start: 0.7384 (mmm) cc_final: 0.7092 (mmm) REVERT: B 1013 GLU cc_start: 0.5305 (mm-30) cc_final: 0.4424 (mm-30) REVERT: B 1032 MET cc_start: 0.6703 (ttt) cc_final: 0.6393 (ttt) REVERT: C 144 MET cc_start: 0.5229 (mtp) cc_final: 0.3159 (tmm) REVERT: C 151 MET cc_start: 0.6399 (mmm) cc_final: 0.6032 (tpt) REVERT: C 694 ILE cc_start: 0.7023 (mt) cc_final: 0.6710 (mt) REVERT: C 758 ARG cc_start: 0.7951 (OUTLIER) cc_final: 0.7687 (mmp-170) outliers start: 81 outliers final: 55 residues processed: 265 average time/residue: 0.3487 time to fit residues: 151.4079 Evaluate side-chains 245 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 187 time to evaluate : 2.733 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 ASN Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 539 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 694 ILE Chi-restraints excluded: chain A residue 711 VAL Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 745 LEU Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 842 VAL Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 922 THR Chi-restraints excluded: chain A residue 980 THR Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1023 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 283 LEU Chi-restraints excluded: chain B residue 289 SER Chi-restraints excluded: chain B residue 299 ILE Chi-restraints excluded: chain B residue 303 SER Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 945 VAL Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 263 MET Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 319 ILE Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 758 ARG Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 1032 MET Chi-restraints excluded: chain C residue 1063 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 255 optimal weight: 0.3980 chunk 174 optimal weight: 3.9990 chunk 4 optimal weight: 10.0000 chunk 228 optimal weight: 5.9990 chunk 126 optimal weight: 10.0000 chunk 262 optimal weight: 4.9990 chunk 212 optimal weight: 20.0000 chunk 0 optimal weight: 30.0000 chunk 156 optimal weight: 5.9990 chunk 275 optimal weight: 5.9990 chunk 77 optimal weight: 4.9990 overall best weight: 4.0788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 611 HIS A 818 GLN ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 896 ASN ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1030 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6822 moved from start: 0.3868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.098 26505 Z= 0.309 Angle : 0.697 9.222 36062 Z= 0.363 Chirality : 0.048 0.312 4264 Planarity : 0.005 0.053 4569 Dihedral : 7.679 56.872 4799 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 17.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.19 % Favored : 91.81 % Rotamer: Outliers : 3.56 % Allowed : 9.96 % Favored : 86.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.89 (0.14), residues: 3163 helix: -1.41 (0.19), residues: 645 sheet: -1.15 (0.19), residues: 654 loop : -2.50 (0.13), residues: 1864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 868 HIS 0.006 0.001 HIS C 661 PHE 0.031 0.002 PHE B 83 TYR 0.017 0.002 TYR A 660 ARG 0.005 0.001 ARG C 48 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 302 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 203 time to evaluate : 2.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 184 GLU cc_start: 0.8219 (OUTLIER) cc_final: 0.7616 (mp0) REVERT: A 245 TRP cc_start: 0.3170 (m100) cc_final: 0.1585 (m-90) REVERT: A 942 ASN cc_start: 0.8256 (p0) cc_final: 0.7953 (p0) REVERT: A 1120 TYR cc_start: 0.6499 (m-10) cc_final: 0.6229 (t80) REVERT: B 263 MET cc_start: 0.7090 (ttm) cc_final: 0.6560 (ttp) REVERT: B 299 ILE cc_start: 0.8998 (OUTLIER) cc_final: 0.8717 (pt) REVERT: B 884 MET cc_start: 0.7263 (mmm) cc_final: 0.7056 (mmm) REVERT: B 1013 GLU cc_start: 0.5349 (mm-30) cc_final: 0.4541 (mm-30) REVERT: B 1032 MET cc_start: 0.6653 (ttt) cc_final: 0.6280 (ttt) REVERT: C 144 MET cc_start: 0.5087 (mtp) cc_final: 0.3069 (tmm) REVERT: C 151 MET cc_start: 0.6603 (mmm) cc_final: 0.6009 (tpt) REVERT: C 337 VAL cc_start: 0.5947 (OUTLIER) cc_final: 0.5694 (t) REVERT: C 694 ILE cc_start: 0.6975 (mt) cc_final: 0.6736 (mt) outliers start: 99 outliers final: 69 residues processed: 276 average time/residue: 0.3288 time to fit residues: 150.8590 Evaluate side-chains 257 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 185 time to evaluate : 2.294 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 539 THR Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 596 VAL Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 711 VAL Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 842 VAL Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 922 THR Chi-restraints excluded: chain A residue 933 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 980 THR Chi-restraints excluded: chain A residue 988 THR Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1023 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 37 MET Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 283 LEU Chi-restraints excluded: chain B residue 299 ILE Chi-restraints excluded: chain B residue 303 SER Chi-restraints excluded: chain B residue 375 ASN Chi-restraints excluded: chain B residue 554 ASP Chi-restraints excluded: chain B residue 605 ASP Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 856 THR Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 883 GLN Chi-restraints excluded: chain B residue 986 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain C residue 88 TYR Chi-restraints excluded: chain C residue 207 ARG Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 319 ILE Chi-restraints excluded: chain C residue 337 VAL Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 1032 MET Chi-restraints excluded: chain C residue 1063 ILE Chi-restraints excluded: chain C residue 1097 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 103 optimal weight: 3.9990 chunk 276 optimal weight: 7.9990 chunk 60 optimal weight: 0.6980 chunk 180 optimal weight: 4.9990 chunk 75 optimal weight: 10.0000 chunk 307 optimal weight: 2.9990 chunk 255 optimal weight: 0.0020 chunk 142 optimal weight: 5.9990 chunk 25 optimal weight: 6.9990 chunk 101 optimal weight: 7.9990 chunk 161 optimal weight: 8.9990 overall best weight: 2.5394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 96 ASN ** A 877 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1117 ASN B 992 GLN ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 908 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6785 moved from start: 0.4105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 26505 Z= 0.229 Angle : 0.641 12.734 36062 Z= 0.332 Chirality : 0.046 0.297 4264 Planarity : 0.004 0.055 4569 Dihedral : 7.239 58.425 4799 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 16.31 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.19 % Favored : 91.78 % Rotamer: Outliers : 3.35 % Allowed : 10.86 % Favored : 85.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.68 (0.14), residues: 3163 helix: -1.06 (0.19), residues: 645 sheet: -1.04 (0.20), residues: 646 loop : -2.41 (0.13), residues: 1872 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP B 868 HIS 0.005 0.001 HIS B1030 PHE 0.029 0.002 PHE B 83 TYR 0.018 0.001 TYR B 383 ARG 0.005 0.000 ARG A1055 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 293 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 200 time to evaluate : 2.818 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 151 MET cc_start: 0.7761 (mtm) cc_final: 0.7240 (mtm) REVERT: A 184 GLU cc_start: 0.8222 (OUTLIER) cc_final: 0.7628 (mp0) REVERT: A 417 MET cc_start: -0.0021 (mtt) cc_final: -0.0667 (ttm) REVERT: A 722 MET cc_start: 0.8342 (ttm) cc_final: 0.8004 (ttm) REVERT: A 942 ASN cc_start: 0.8235 (p0) cc_final: 0.7940 (p0) REVERT: A 1120 TYR cc_start: 0.6585 (m-10) cc_final: 0.6220 (t80) REVERT: B 263 MET cc_start: 0.7075 (ttm) cc_final: 0.6529 (ttp) REVERT: B 299 ILE cc_start: 0.8943 (OUTLIER) cc_final: 0.8657 (pt) REVERT: B 759 ASN cc_start: 0.7835 (m-40) cc_final: 0.7578 (m-40) REVERT: B 852 ILE cc_start: 0.8542 (pt) cc_final: 0.8290 (pt) REVERT: B 884 MET cc_start: 0.7194 (mmm) cc_final: 0.6973 (mmm) REVERT: B 1013 GLU cc_start: 0.5193 (mm-30) cc_final: 0.4329 (mm-30) REVERT: B 1032 MET cc_start: 0.6497 (ttt) cc_final: 0.6176 (ttt) REVERT: C 107 MET cc_start: 0.2169 (mmp) cc_final: 0.1949 (mmm) REVERT: C 144 MET cc_start: 0.5011 (mtp) cc_final: 0.3012 (tmm) REVERT: C 151 MET cc_start: 0.6515 (mmm) cc_final: 0.6027 (tpt) REVERT: C 694 ILE cc_start: 0.7067 (mt) cc_final: 0.6826 (mt) REVERT: C 758 ARG cc_start: 0.7840 (OUTLIER) cc_final: 0.7452 (mmp-170) REVERT: C 984 GLN cc_start: 0.8484 (pp30) cc_final: 0.8143 (pp30) outliers start: 93 outliers final: 69 residues processed: 274 average time/residue: 0.3430 time to fit residues: 155.0271 Evaluate side-chains 262 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 190 time to evaluate : 2.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 ASN Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 539 THR Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 694 ILE Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 721 ASN Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 842 VAL Chi-restraints excluded: chain A residue 850 ASP Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 922 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 980 THR Chi-restraints excluded: chain A residue 988 THR Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1023 ASP Chi-restraints excluded: chain A residue 1092 PHE Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 283 LEU Chi-restraints excluded: chain B residue 299 ILE Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 856 THR Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 883 GLN Chi-restraints excluded: chain B residue 986 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain C residue 88 TYR Chi-restraints excluded: chain C residue 207 ARG Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 720 CYS Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 758 ARG Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 988 THR Chi-restraints excluded: chain C residue 990 VAL Chi-restraints excluded: chain C residue 1032 MET Chi-restraints excluded: chain C residue 1063 ILE Chi-restraints excluded: chain C residue 1112 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 296 optimal weight: 10.0000 chunk 34 optimal weight: 7.9990 chunk 175 optimal weight: 0.9980 chunk 224 optimal weight: 8.9990 chunk 174 optimal weight: 1.9990 chunk 259 optimal weight: 20.0000 chunk 171 optimal weight: 8.9990 chunk 306 optimal weight: 0.6980 chunk 191 optimal weight: 0.9990 chunk 186 optimal weight: 6.9990 chunk 141 optimal weight: 6.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 33 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6778 moved from start: 0.4328 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 26505 Z= 0.215 Angle : 0.629 10.674 36062 Z= 0.326 Chirality : 0.046 0.287 4264 Planarity : 0.004 0.054 4569 Dihedral : 6.970 58.478 4799 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 15.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.22 % Favored : 91.78 % Rotamer: Outliers : 3.49 % Allowed : 11.51 % Favored : 85.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.57 (0.14), residues: 3163 helix: -0.85 (0.20), residues: 645 sheet: -1.01 (0.20), residues: 641 loop : -2.38 (0.13), residues: 1877 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 245 HIS 0.005 0.001 HIS C1065 PHE 0.028 0.002 PHE B 83 TYR 0.027 0.001 TYR B 383 ARG 0.004 0.000 ARG A 977 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 297 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 200 time to evaluate : 2.823 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 151 MET cc_start: 0.7790 (mtm) cc_final: 0.6334 (pmm) REVERT: A 184 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7605 (mp0) REVERT: A 417 MET cc_start: 0.0258 (mtt) cc_final: -0.0407 (ttm) REVERT: A 722 MET cc_start: 0.8021 (ttm) cc_final: 0.7812 (ttp) REVERT: A 942 ASN cc_start: 0.8273 (p0) cc_final: 0.7958 (p0) REVERT: A 1120 TYR cc_start: 0.6564 (m-10) cc_final: 0.6247 (t80) REVERT: B 263 MET cc_start: 0.6996 (ttm) cc_final: 0.6391 (ttp) REVERT: B 299 ILE cc_start: 0.8895 (OUTLIER) cc_final: 0.8649 (pt) REVERT: B 417 MET cc_start: 0.4159 (OUTLIER) cc_final: 0.3689 (mmm) REVERT: B 759 ASN cc_start: 0.7805 (m-40) cc_final: 0.7572 (m-40) REVERT: B 1013 GLU cc_start: 0.5200 (mm-30) cc_final: 0.4372 (mm-30) REVERT: B 1032 MET cc_start: 0.6416 (ttt) cc_final: 0.6086 (ttt) REVERT: C 144 MET cc_start: 0.5016 (mtp) cc_final: 0.3051 (tmm) REVERT: C 151 MET cc_start: 0.6502 (mmm) cc_final: 0.6067 (tpt) REVERT: C 758 ARG cc_start: 0.7778 (OUTLIER) cc_final: 0.7415 (mmp-170) outliers start: 97 outliers final: 72 residues processed: 272 average time/residue: 0.3443 time to fit residues: 154.6306 Evaluate side-chains 264 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 188 time to evaluate : 2.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 ASN Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 539 THR Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 842 VAL Chi-restraints excluded: chain A residue 869 THR Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 922 THR Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 978 LEU Chi-restraints excluded: chain A residue 980 THR Chi-restraints excluded: chain A residue 988 THR Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1023 ASP Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 283 LEU Chi-restraints excluded: chain B residue 299 ILE Chi-restraints excluded: chain B residue 303 SER Chi-restraints excluded: chain B residue 375 ASN Chi-restraints excluded: chain B residue 417 MET Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 883 GLN Chi-restraints excluded: chain B residue 986 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain C residue 88 TYR Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 286 LEU Chi-restraints excluded: chain C residue 319 ILE Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 596 VAL Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 720 CYS Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 758 ARG Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 988 THR Chi-restraints excluded: chain C residue 990 VAL Chi-restraints excluded: chain C residue 1032 MET Chi-restraints excluded: chain C residue 1063 ILE Chi-restraints excluded: chain C residue 1097 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 189 optimal weight: 4.9990 chunk 122 optimal weight: 20.0000 chunk 183 optimal weight: 10.0000 chunk 92 optimal weight: 10.0000 chunk 60 optimal weight: 0.9990 chunk 59 optimal weight: 5.9990 chunk 194 optimal weight: 0.9990 chunk 208 optimal weight: 5.9990 chunk 151 optimal weight: 8.9990 chunk 28 optimal weight: 1.9990 chunk 240 optimal weight: 0.9990 overall best weight: 1.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 877 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 951 ASN ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6765 moved from start: 0.4523 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 26505 Z= 0.196 Angle : 0.609 11.529 36062 Z= 0.316 Chirality : 0.045 0.277 4264 Planarity : 0.004 0.054 4569 Dihedral : 6.698 58.930 4799 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 15.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.59 % Favored : 92.41 % Rotamer: Outliers : 3.13 % Allowed : 12.16 % Favored : 84.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.43 (0.14), residues: 3163 helix: -0.63 (0.20), residues: 652 sheet: -0.92 (0.20), residues: 632 loop : -2.32 (0.13), residues: 1879 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.001 TRP A 245 HIS 0.004 0.001 HIS B1030 PHE 0.027 0.002 PHE B 83 TYR 0.019 0.001 TYR B 383 ARG 0.004 0.000 ARG C 747 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 194 time to evaluate : 2.813 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 151 MET cc_start: 0.7421 (mtm) cc_final: 0.5859 (pmm) REVERT: A 184 GLU cc_start: 0.8159 (OUTLIER) cc_final: 0.7571 (mp0) REVERT: A 417 MET cc_start: -0.0117 (mtt) cc_final: -0.0515 (ttm) REVERT: A 713 MET cc_start: 0.6170 (ttm) cc_final: 0.5840 (ttm) REVERT: A 942 ASN cc_start: 0.8292 (p0) cc_final: 0.7985 (p0) REVERT: A 1120 TYR cc_start: 0.6581 (m-10) cc_final: 0.6074 (t80) REVERT: B 126 ARG cc_start: 0.7680 (mtm-85) cc_final: 0.7259 (mtm-85) REVERT: B 263 MET cc_start: 0.6966 (ttm) cc_final: 0.6332 (ttp) REVERT: B 417 MET cc_start: 0.4197 (OUTLIER) cc_final: 0.3754 (mmm) REVERT: B 759 ASN cc_start: 0.7780 (m-40) cc_final: 0.7553 (m-40) REVERT: B 1013 GLU cc_start: 0.5159 (mm-30) cc_final: 0.4332 (mm-30) REVERT: B 1032 MET cc_start: 0.6279 (ttt) cc_final: 0.5974 (ttt) REVERT: C 144 MET cc_start: 0.5309 (mtp) cc_final: 0.3259 (tmm) REVERT: C 151 MET cc_start: 0.6707 (mmm) cc_final: 0.6359 (tpt) REVERT: C 758 ARG cc_start: 0.7732 (OUTLIER) cc_final: 0.7332 (mmp-170) outliers start: 87 outliers final: 68 residues processed: 263 average time/residue: 0.3217 time to fit residues: 140.2920 Evaluate side-chains 257 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 186 time to evaluate : 2.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 ASN Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 98 VAL Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 842 VAL Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 980 THR Chi-restraints excluded: chain A residue 988 THR Chi-restraints excluded: chain A residue 1000 ILE Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1092 PHE Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 283 LEU Chi-restraints excluded: chain B residue 303 SER Chi-restraints excluded: chain B residue 417 MET Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 648 CYS Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 856 THR Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 883 GLN Chi-restraints excluded: chain B residue 986 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain C residue 88 TYR Chi-restraints excluded: chain C residue 228 ILE Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 596 VAL Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 720 CYS Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 758 ARG Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 988 THR Chi-restraints excluded: chain C residue 990 VAL Chi-restraints excluded: chain C residue 1032 MET Chi-restraints excluded: chain C residue 1063 ILE Chi-restraints excluded: chain C residue 1097 ILE Chi-restraints excluded: chain C residue 1112 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 278 optimal weight: 3.9990 chunk 293 optimal weight: 10.0000 chunk 267 optimal weight: 0.9990 chunk 285 optimal weight: 4.9990 chunk 171 optimal weight: 7.9990 chunk 124 optimal weight: 0.9980 chunk 224 optimal weight: 30.0000 chunk 87 optimal weight: 0.7980 chunk 258 optimal weight: 10.0000 chunk 270 optimal weight: 0.7980 chunk 284 optimal weight: 1.9990 overall best weight: 1.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 33 HIS ** A 896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN ** C 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 908 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6721 moved from start: 0.4647 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 26505 Z= 0.161 Angle : 0.588 12.278 36062 Z= 0.303 Chirality : 0.045 0.295 4264 Planarity : 0.004 0.053 4569 Dihedral : 6.325 57.949 4799 Min Nonbonded Distance : 2.117 Molprobity Statistics. All-atom Clashscore : 14.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.83 % Favored : 93.17 % Rotamer: Outliers : 2.37 % Allowed : 13.06 % Favored : 84.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.14), residues: 3163 helix: -0.39 (0.21), residues: 652 sheet: -0.87 (0.20), residues: 644 loop : -2.26 (0.13), residues: 1867 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP A 245 HIS 0.004 0.001 HIS A 149 PHE 0.024 0.001 PHE B 83 TYR 0.022 0.001 TYR B 163 ARG 0.004 0.000 ARG C 747 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 272 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 206 time to evaluate : 2.735 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 151 MET cc_start: 0.6804 (mtm) cc_final: 0.5502 (pmm) REVERT: A 184 GLU cc_start: 0.8093 (OUTLIER) cc_final: 0.7613 (mp0) REVERT: A 557 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.7444 (t0) REVERT: A 942 ASN cc_start: 0.8253 (p0) cc_final: 0.8005 (p0) REVERT: A 1120 TYR cc_start: 0.6665 (m-10) cc_final: 0.6088 (t80) REVERT: B 126 ARG cc_start: 0.7660 (mtm-85) cc_final: 0.7305 (mtm-85) REVERT: B 263 MET cc_start: 0.6941 (ttm) cc_final: 0.6301 (ttp) REVERT: B 417 MET cc_start: 0.4276 (OUTLIER) cc_final: 0.3840 (mmm) REVERT: B 759 ASN cc_start: 0.7663 (m-40) cc_final: 0.7460 (m-40) REVERT: B 1013 GLU cc_start: 0.5022 (mm-30) cc_final: 0.4196 (mm-30) REVERT: B 1032 MET cc_start: 0.6084 (ttt) cc_final: 0.5715 (ttt) REVERT: C 144 MET cc_start: 0.5328 (mtp) cc_final: 0.3339 (tmm) outliers start: 66 outliers final: 54 residues processed: 256 average time/residue: 0.3229 time to fit residues: 137.8702 Evaluate side-chains 248 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 191 time to evaluate : 2.931 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 78 ASN Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 721 ASN Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 930 LEU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 988 THR Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1092 PHE Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 303 SER Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 417 MET Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 648 CYS Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 883 GLN Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain B residue 1096 ILE Chi-restraints excluded: chain C residue 88 TYR Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 720 CYS Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 1032 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 187 optimal weight: 5.9990 chunk 302 optimal weight: 7.9990 chunk 184 optimal weight: 10.0000 chunk 143 optimal weight: 10.0000 chunk 209 optimal weight: 9.9990 chunk 316 optimal weight: 5.9990 chunk 291 optimal weight: 0.8980 chunk 252 optimal weight: 20.0000 chunk 26 optimal weight: 7.9990 chunk 194 optimal weight: 5.9990 chunk 154 optimal weight: 9.9990 overall best weight: 5.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 227 ASN ** A 877 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 908 GLN ** C 984 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1090 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6895 moved from start: 0.5029 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.097 26505 Z= 0.399 Angle : 0.784 12.490 36062 Z= 0.407 Chirality : 0.051 0.388 4264 Planarity : 0.005 0.074 4569 Dihedral : 7.442 58.379 4799 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 20.76 Ramachandran Plot: Outliers : 0.03 % Allowed : 10.78 % Favored : 89.19 % Rotamer: Outliers : 2.48 % Allowed : 13.38 % Favored : 84.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.14), residues: 3163 helix: -1.07 (0.19), residues: 652 sheet: -0.96 (0.21), residues: 619 loop : -2.43 (0.13), residues: 1892 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP C 340 HIS 0.008 0.002 HIS A 33 PHE 0.035 0.003 PHE B 83 TYR 0.026 0.002 TYR B1049 ARG 0.005 0.001 ARG C 444 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6326 Ramachandran restraints generated. 3163 Oldfield, 0 Emsley, 3163 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 178 time to evaluate : 3.396 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 184 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7466 (mp0) REVERT: A 942 ASN cc_start: 0.8418 (p0) cc_final: 0.8110 (p0) REVERT: A 1120 TYR cc_start: 0.6570 (m-10) cc_final: 0.6329 (t80) REVERT: B 417 MET cc_start: 0.4202 (OUTLIER) cc_final: 0.3758 (mmm) REVERT: B 721 ASN cc_start: 0.7718 (OUTLIER) cc_final: 0.7416 (t0) REVERT: B 1013 GLU cc_start: 0.5250 (mm-30) cc_final: 0.4284 (mm-30) REVERT: B 1032 MET cc_start: 0.6651 (ttt) cc_final: 0.6392 (ttt) REVERT: C 107 MET cc_start: 0.2547 (mmp) cc_final: 0.2302 (mmm) REVERT: C 144 MET cc_start: 0.5203 (mtp) cc_final: 0.3284 (tmm) REVERT: C 758 ARG cc_start: 0.7882 (OUTLIER) cc_final: 0.7447 (mmp-170) outliers start: 69 outliers final: 58 residues processed: 234 average time/residue: 0.3430 time to fit residues: 135.2439 Evaluate side-chains 227 residues out of total 2780 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 165 time to evaluate : 2.749 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 ILE Chi-restraints excluded: chain A residue 115 ILE Chi-restraints excluded: chain A residue 125 ILE Chi-restraints excluded: chain A residue 152 ILE Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 184 GLU Chi-restraints excluded: chain A residue 211 SER Chi-restraints excluded: chain A residue 264 LEU Chi-restraints excluded: chain A residue 304 ASN Chi-restraints excluded: chain A residue 545 PHE Chi-restraints excluded: chain A residue 557 ASP Chi-restraints excluded: chain A residue 624 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 720 CYS Chi-restraints excluded: chain A residue 721 ASN Chi-restraints excluded: chain A residue 800 ILE Chi-restraints excluded: chain A residue 842 VAL Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 988 THR Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1023 ASP Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 78 ASN Chi-restraints excluded: chain B residue 215 THR Chi-restraints excluded: chain B residue 281 ASN Chi-restraints excluded: chain B residue 283 LEU Chi-restraints excluded: chain B residue 303 SER Chi-restraints excluded: chain B residue 337 VAL Chi-restraints excluded: chain B residue 375 ASN Chi-restraints excluded: chain B residue 417 MET Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 606 VAL Chi-restraints excluded: chain B residue 615 LEU Chi-restraints excluded: chain B residue 648 CYS Chi-restraints excluded: chain B residue 674 ILE Chi-restraints excluded: chain B residue 721 ASN Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 837 PHE Chi-restraints excluded: chain B residue 850 ASP Chi-restraints excluded: chain B residue 856 THR Chi-restraints excluded: chain B residue 861 SER Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1071 PHE Chi-restraints excluded: chain C residue 88 TYR Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 372 THR Chi-restraints excluded: chain C residue 533 THR Chi-restraints excluded: chain C residue 594 VAL Chi-restraints excluded: chain C residue 601 VAL Chi-restraints excluded: chain C residue 613 ASP Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 720 CYS Chi-restraints excluded: chain C residue 736 LEU Chi-restraints excluded: chain C residue 758 ARG Chi-restraints excluded: chain C residue 787 ILE Chi-restraints excluded: chain C residue 808 VAL Chi-restraints excluded: chain C residue 849 ASP Chi-restraints excluded: chain C residue 870 PHE Chi-restraints excluded: chain C residue 903 LYS Chi-restraints excluded: chain C residue 907 ASN Chi-restraints excluded: chain C residue 1032 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 200 optimal weight: 0.7980 chunk 268 optimal weight: 2.9990 chunk 77 optimal weight: 3.9990 chunk 232 optimal weight: 0.1980 chunk 37 optimal weight: 20.0000 chunk 70 optimal weight: 2.9990 chunk 252 optimal weight: 30.0000 chunk 105 optimal weight: 2.9990 chunk 259 optimal weight: 6.9990 chunk 31 optimal weight: 6.9990 chunk 46 optimal weight: 8.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 877 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 896 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 908 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 112 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 214 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1090 ASN ** 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 = 0.4421 r_free = 0.4421 target = 0.140570 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.4020 r_free = 0.4020 target = 0.117113 restraints weight = 99459.439| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3999 r_free = 0.3999 target = 0.117002 restraints weight = 81717.296| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.4013 r_free = 0.4013 target = 0.117707 restraints weight = 57232.612| |-----------------------------------------------------------------------------| r_work (final): 0.3995 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6745 moved from start: 0.5076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 26505 Z= 0.212 Angle : 0.645 13.194 36062 Z= 0.333 Chirality : 0.047 0.426 4264 Planarity : 0.004 0.056 4569 Dihedral : 6.881 57.545 4799 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 16.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.40 % Favored : 92.60 % Rotamer: Outliers : 2.34 % Allowed : 13.78 % Favored : 83.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.50 (0.14), residues: 3163 helix: -0.70 (0.20), residues: 657 sheet: -1.00 (0.20), residues: 629 loop : -2.35 (0.13), residues: 1877 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP C 340 HIS 0.003 0.001 HIS C 661 PHE 0.026 0.002 PHE B 83 TYR 0.038 0.001 TYR A 886 ARG 0.005 0.000 ARG C1089 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4456.58 seconds wall clock time: 82 minutes 28.06 seconds (4948.06 seconds total)