Starting phenix.real_space_refine on Fri Feb 16 23:13:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518_neut_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.35 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518_neut_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518_neut_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6w1y_21518/02_2024/6w1y_21518_neut_updated.pdb" } resolution = 3.35 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= 0.001 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 50 5.16 5 C 11070 2.51 5 N 2705 2.21 5 O 3020 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 34": "NH1" <-> "NH2" Residue "A TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 328": "NH1" <-> "NH2" Residue "A ARG 400": "NH1" <-> "NH2" Residue "A ARG 410": "NH1" <-> "NH2" Residue "A ARG 420": "NH1" <-> "NH2" Residue "A ARG 439": "NH1" <-> "NH2" Residue "B ARG 34": "NH1" <-> "NH2" Residue "B TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 328": "NH1" <-> "NH2" Residue "B ARG 400": "NH1" <-> "NH2" Residue "B ARG 410": "NH1" <-> "NH2" Residue "B ARG 420": "NH1" <-> "NH2" Residue "B ARG 439": "NH1" <-> "NH2" Residue "C ARG 34": "NH1" <-> "NH2" Residue "C TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 328": "NH1" <-> "NH2" Residue "C ARG 400": "NH1" <-> "NH2" Residue "C ARG 410": "NH1" <-> "NH2" Residue "C ARG 420": "NH1" <-> "NH2" Residue "C ARG 439": "NH1" <-> "NH2" Residue "D ARG 34": "NH1" <-> "NH2" Residue "D TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 328": "NH1" <-> "NH2" Residue "D ARG 400": "NH1" <-> "NH2" Residue "D ARG 410": "NH1" <-> "NH2" Residue "D ARG 420": "NH1" <-> "NH2" Residue "D ARG 439": "NH1" <-> "NH2" Residue "E ARG 34": "NH1" <-> "NH2" Residue "E TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 126": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 328": "NH1" <-> "NH2" Residue "E ARG 400": "NH1" <-> "NH2" Residue "E ARG 410": "NH1" <-> "NH2" Residue "E ARG 420": "NH1" <-> "NH2" Residue "E ARG 439": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 16845 Number of models: 1 Model: "" Number of chains: 25 Chain: "A" Number of atoms: 3252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3252 Classifications: {'peptide': 394} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 373} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 4 Chain: "B" Number of atoms: 3252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3252 Classifications: {'peptide': 394} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 373} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 4 Chain: "C" Number of atoms: 3252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3252 Classifications: {'peptide': 394} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 373} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 4 Chain: "D" Number of atoms: 3252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3252 Classifications: {'peptide': 394} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 373} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 4 Chain: "E" Number of atoms: 3252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 394, 3252 Classifications: {'peptide': 394} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 20, 'TRANS': 373} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 4 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "G" 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: "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: 7 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: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 7 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: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "P" 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: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 2 Chain: "S" 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: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Unusual residues: {'O7B': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Unusual residues: {'O7B': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Unusual residues: {'O7B': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Unusual residues: {'O7B': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 22 Unusual residues: {'O7B': 1} Classifications: {'undetermined': 1} Time building chain proxies: 8.01, per 1000 atoms: 0.48 Number of scatterers: 16845 At special positions: 0 Unit cell: (102.608, 106.848, 173.84, 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 50 16.00 O 3020 8.00 N 2705 7.00 C 11070 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS A 135 " - pdb=" SG CYS A 149 " distance=2.03 Simple disulfide: pdb=" SG CYS B 135 " - pdb=" SG CYS B 149 " distance=2.03 Simple disulfide: pdb=" SG CYS C 135 " - pdb=" SG CYS C 149 " distance=2.03 Simple disulfide: pdb=" SG CYS D 135 " - pdb=" SG CYS D 149 " distance=2.03 Simple disulfide: pdb=" SG CYS E 135 " - pdb=" SG CYS E 149 " 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=5, symmetry=0 Links applied BETA1-4 " NAG G 1 " - " NAG G 2 " " NAG G 2 " - " BMA G 3 " " NAG H 1 " - " NAG H 2 " " NAG J 1 " - " NAG J 2 " " NAG J 2 " - " BMA J 3 " " NAG K 1 " - " NAG K 2 " " NAG M 1 " - " NAG M 2 " " NAG M 2 " - " BMA M 3 " " NAG N 1 " - " NAG N 2 " " NAG P 1 " - " NAG P 2 " " NAG P 2 " - " BMA P 3 " " NAG Q 1 " - " NAG Q 2 " " NAG S 1 " - " NAG S 2 " " NAG S 2 " - " BMA S 3 " " NAG T 1 " - " NAG T 2 " NAG-ASN " NAG H 1 " - " ASN A 148 " " NAG K 1 " - " ASN B 148 " " NAG N 1 " - " ASN C 148 " " NAG Q 1 " - " ASN D 148 " " NAG T 1 " - " ASN E 148 " Number of additional bonds: simple=5, symmetry=0 Coordination: Other bonds: Time building additional restraints: 7.15 Conformation dependent library (CDL) restraints added in 2.8 seconds 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3830 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 45 helices and 20 sheets defined 37.3% alpha, 21.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.19 Creating SS restraints... Processing helix chain 'A' and resid 13 through 19 Processing helix chain 'A' and resid 90 through 92 No H-bonds generated for 'chain 'A' and resid 90 through 92' Processing helix chain 'A' and resid 171 through 175 removed outlier: 3.519A pdb=" N ARG A 175 " --> pdb=" O PRO A 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 171 through 175' Processing helix chain 'A' and resid 220 through 222 No H-bonds generated for 'chain 'A' and resid 220 through 222' Processing helix chain 'A' and resid 229 through 243 removed outlier: 3.528A pdb=" N LEU A 234 " --> pdb=" O PRO A 230 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N MET A 235 " --> pdb=" O SER A 231 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL A 237 " --> pdb=" O PHE A 233 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ASP A 238 " --> pdb=" O LEU A 234 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL A 240 " --> pdb=" O VAL A 236 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N CYS A 243 " --> pdb=" O ILE A 239 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 270 removed outlier: 3.644A pdb=" N THR A 257 " --> pdb=" O SER A 253 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU A 258 " --> pdb=" O PHE A 254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU A 259 " --> pdb=" O LYS A 255 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE A 265 " --> pdb=" O GLY A 261 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE A 267 " --> pdb=" O SER A 263 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER A 270 " --> pdb=" O LEU A 266 " (cutoff:3.500A) Processing helix chain 'A' and resid 282 through 307 removed outlier: 3.767A pdb=" N TYR A 286 " --> pdb=" O LEU A 282 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL A 288 " --> pdb=" O GLY A 284 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N CYS A 290 " --> pdb=" O TYR A 286 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU A 294 " --> pdb=" O CYS A 290 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE A 296 " --> pdb=" O ALA A 292 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N SER A 297 " --> pdb=" O LEU A 293 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR A 301 " --> pdb=" O SER A 297 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE A 303 " --> pdb=" O ALA A 299 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 331 No H-bonds generated for 'chain 'A' and resid 328 through 331' Processing helix chain 'A' and resid 398 through 460 removed outlier: 3.592A pdb=" N SER A 408 " --> pdb=" O GLN A 404 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS A 415 " --> pdb=" O HIS A 411 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ARG A 416 " --> pdb=" O PHE A 412 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG A 420 " --> pdb=" O ARG A 416 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA A 423 " --> pdb=" O MET A 419 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASP A 425 " --> pdb=" O GLU A 421 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TRP A 426 " --> pdb=" O VAL A 422 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU A 427 " --> pdb=" O ALA A 423 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR A 431 " --> pdb=" O LEU A 427 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL A 432 " --> pdb=" O ARG A 428 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N ILE A 440 " --> pdb=" O LEU A 436 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N THR A 451 " --> pdb=" O ALA A 447 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N TRP A 456 " --> pdb=" O LEU A 452 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE A 458 " --> pdb=" O THR A 454 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N TRP A 459 " --> pdb=" O LEU A 455 " (cutoff:3.500A) Processing helix chain 'B' and resid 13 through 19 Processing helix chain 'B' and resid 90 through 92 No H-bonds generated for 'chain 'B' and resid 90 through 92' Processing helix chain 'B' and resid 171 through 175 removed outlier: 3.518A pdb=" N ARG B 175 " --> pdb=" O PRO B 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 171 through 175' Processing helix chain 'B' and resid 220 through 222 No H-bonds generated for 'chain 'B' and resid 220 through 222' Processing helix chain 'B' and resid 229 through 243 removed outlier: 3.527A pdb=" N LEU B 234 " --> pdb=" O PRO B 230 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N MET B 235 " --> pdb=" O SER B 231 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N VAL B 237 " --> pdb=" O PHE B 233 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ASP B 238 " --> pdb=" O LEU B 234 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL B 240 " --> pdb=" O VAL B 236 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N CYS B 243 " --> pdb=" O ILE B 239 " (cutoff:3.500A) Processing helix chain 'B' and resid 250 through 270 removed outlier: 3.645A pdb=" N THR B 257 " --> pdb=" O SER B 253 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N LEU B 258 " --> pdb=" O PHE B 254 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N LEU B 259 " --> pdb=" O LYS B 255 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE B 265 " --> pdb=" O GLY B 261 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE B 267 " --> pdb=" O SER B 263 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER B 270 " --> pdb=" O LEU B 266 " (cutoff:3.500A) Processing helix chain 'B' and resid 282 through 307 removed outlier: 3.767A pdb=" N TYR B 286 " --> pdb=" O LEU B 282 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL B 288 " --> pdb=" O GLY B 284 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N CYS B 290 " --> pdb=" O TYR B 286 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N LEU B 294 " --> pdb=" O CYS B 290 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE B 296 " --> pdb=" O ALA B 292 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N SER B 297 " --> pdb=" O LEU B 293 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR B 301 " --> pdb=" O SER B 297 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE B 303 " --> pdb=" O ALA B 299 " (cutoff:3.500A) Processing helix chain 'B' and resid 328 through 331 No H-bonds generated for 'chain 'B' and resid 328 through 331' Processing helix chain 'B' and resid 398 through 460 removed outlier: 3.592A pdb=" N SER B 408 " --> pdb=" O GLN B 404 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS B 415 " --> pdb=" O HIS B 411 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ARG B 416 " --> pdb=" O PHE B 412 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG B 420 " --> pdb=" O ARG B 416 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA B 423 " --> pdb=" O MET B 419 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASP B 425 " --> pdb=" O GLU B 421 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TRP B 426 " --> pdb=" O VAL B 422 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU B 427 " --> pdb=" O ALA B 423 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR B 431 " --> pdb=" O LEU B 427 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL B 432 " --> pdb=" O ARG B 428 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE B 440 " --> pdb=" O LEU B 436 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N THR B 451 " --> pdb=" O ALA B 447 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TRP B 456 " --> pdb=" O LEU B 452 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE B 458 " --> pdb=" O THR B 454 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N TRP B 459 " --> pdb=" O LEU B 455 " (cutoff:3.500A) Processing helix chain 'C' and resid 13 through 19 Processing helix chain 'C' and resid 90 through 92 No H-bonds generated for 'chain 'C' and resid 90 through 92' Processing helix chain 'C' and resid 171 through 175 removed outlier: 3.519A pdb=" N ARG C 175 " --> pdb=" O PRO C 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 171 through 175' Processing helix chain 'C' and resid 220 through 222 No H-bonds generated for 'chain 'C' and resid 220 through 222' Processing helix chain 'C' and resid 229 through 243 removed outlier: 3.527A pdb=" N LEU C 234 " --> pdb=" O PRO C 230 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N MET C 235 " --> pdb=" O SER C 231 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL C 237 " --> pdb=" O PHE C 233 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ASP C 238 " --> pdb=" O LEU C 234 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL C 240 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N CYS C 243 " --> pdb=" O ILE C 239 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 270 removed outlier: 3.645A pdb=" N THR C 257 " --> pdb=" O SER C 253 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU C 258 " --> pdb=" O PHE C 254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU C 259 " --> pdb=" O LYS C 255 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE C 265 " --> pdb=" O GLY C 261 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE C 267 " --> pdb=" O SER C 263 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER C 270 " --> pdb=" O LEU C 266 " (cutoff:3.500A) Processing helix chain 'C' and resid 282 through 307 removed outlier: 3.766A pdb=" N TYR C 286 " --> pdb=" O LEU C 282 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL C 288 " --> pdb=" O GLY C 284 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N CYS C 290 " --> pdb=" O TYR C 286 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU C 294 " --> pdb=" O CYS C 290 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE C 296 " --> pdb=" O ALA C 292 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N SER C 297 " --> pdb=" O LEU C 293 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N THR C 301 " --> pdb=" O SER C 297 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE C 303 " --> pdb=" O ALA C 299 " (cutoff:3.500A) Processing helix chain 'C' and resid 328 through 331 No H-bonds generated for 'chain 'C' and resid 328 through 331' Processing helix chain 'C' and resid 398 through 460 removed outlier: 3.592A pdb=" N SER C 408 " --> pdb=" O GLN C 404 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LYS C 415 " --> pdb=" O HIS C 411 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ARG C 416 " --> pdb=" O PHE C 412 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG C 420 " --> pdb=" O ARG C 416 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA C 423 " --> pdb=" O MET C 419 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ASP C 425 " --> pdb=" O GLU C 421 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N TRP C 426 " --> pdb=" O VAL C 422 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU C 427 " --> pdb=" O ALA C 423 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR C 431 " --> pdb=" O LEU C 427 " (cutoff:3.500A) removed outlier: 3.689A pdb=" N VAL C 432 " --> pdb=" O ARG C 428 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE C 440 " --> pdb=" O LEU C 436 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N THR C 451 " --> pdb=" O ALA C 447 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TRP C 456 " --> pdb=" O LEU C 452 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE C 458 " --> pdb=" O THR C 454 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N TRP C 459 " --> pdb=" O LEU C 455 " (cutoff:3.500A) Processing helix chain 'D' and resid 13 through 19 Processing helix chain 'D' and resid 90 through 92 No H-bonds generated for 'chain 'D' and resid 90 through 92' Processing helix chain 'D' and resid 171 through 175 removed outlier: 3.519A pdb=" N ARG D 175 " --> pdb=" O PRO D 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 171 through 175' Processing helix chain 'D' and resid 220 through 222 No H-bonds generated for 'chain 'D' and resid 220 through 222' Processing helix chain 'D' and resid 229 through 243 removed outlier: 3.527A pdb=" N LEU D 234 " --> pdb=" O PRO D 230 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N MET D 235 " --> pdb=" O SER D 231 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL D 237 " --> pdb=" O PHE D 233 " (cutoff:3.500A) removed outlier: 4.853A pdb=" N ASP D 238 " --> pdb=" O LEU D 234 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL D 240 " --> pdb=" O VAL D 236 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N CYS D 243 " --> pdb=" O ILE D 239 " (cutoff:3.500A) Processing helix chain 'D' and resid 250 through 270 removed outlier: 3.644A pdb=" N THR D 257 " --> pdb=" O SER D 253 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU D 258 " --> pdb=" O PHE D 254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU D 259 " --> pdb=" O LYS D 255 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE D 265 " --> pdb=" O GLY D 261 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE D 267 " --> pdb=" O SER D 263 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N SER D 270 " --> pdb=" O LEU D 266 " (cutoff:3.500A) Processing helix chain 'D' and resid 282 through 307 removed outlier: 3.766A pdb=" N TYR D 286 " --> pdb=" O LEU D 282 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL D 288 " --> pdb=" O GLY D 284 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N CYS D 290 " --> pdb=" O TYR D 286 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU D 294 " --> pdb=" O CYS D 290 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE D 296 " --> pdb=" O ALA D 292 " (cutoff:3.500A) removed outlier: 4.222A pdb=" N SER D 297 " --> pdb=" O LEU D 293 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR D 301 " --> pdb=" O SER D 297 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE D 303 " --> pdb=" O ALA D 299 " (cutoff:3.500A) Processing helix chain 'D' and resid 328 through 331 No H-bonds generated for 'chain 'D' and resid 328 through 331' Processing helix chain 'D' and resid 398 through 460 removed outlier: 3.592A pdb=" N SER D 408 " --> pdb=" O GLN D 404 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYS D 415 " --> pdb=" O HIS D 411 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ARG D 416 " --> pdb=" O PHE D 412 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ARG D 420 " --> pdb=" O ARG D 416 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N ALA D 423 " --> pdb=" O MET D 419 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N ASP D 425 " --> pdb=" O GLU D 421 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TRP D 426 " --> pdb=" O VAL D 422 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU D 427 " --> pdb=" O ALA D 423 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR D 431 " --> pdb=" O LEU D 427 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N VAL D 432 " --> pdb=" O ARG D 428 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE D 440 " --> pdb=" O LEU D 436 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N THR D 451 " --> pdb=" O ALA D 447 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N TRP D 456 " --> pdb=" O LEU D 452 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE D 458 " --> pdb=" O THR D 454 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N TRP D 459 " --> pdb=" O LEU D 455 " (cutoff:3.500A) Processing helix chain 'E' and resid 13 through 19 Processing helix chain 'E' and resid 90 through 92 No H-bonds generated for 'chain 'E' and resid 90 through 92' Processing helix chain 'E' and resid 171 through 175 removed outlier: 3.519A pdb=" N ARG E 175 " --> pdb=" O PRO E 171 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 171 through 175' Processing helix chain 'E' and resid 220 through 222 No H-bonds generated for 'chain 'E' and resid 220 through 222' Processing helix chain 'E' and resid 229 through 243 removed outlier: 3.528A pdb=" N LEU E 234 " --> pdb=" O PRO E 230 " (cutoff:3.500A) removed outlier: 4.052A pdb=" N MET E 235 " --> pdb=" O SER E 231 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N VAL E 237 " --> pdb=" O PHE E 233 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N ASP E 238 " --> pdb=" O LEU E 234 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL E 240 " --> pdb=" O VAL E 236 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N CYS E 243 " --> pdb=" O ILE E 239 " (cutoff:3.500A) Processing helix chain 'E' and resid 250 through 270 removed outlier: 3.644A pdb=" N THR E 257 " --> pdb=" O SER E 253 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N LEU E 258 " --> pdb=" O PHE E 254 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LEU E 259 " --> pdb=" O LYS E 255 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N PHE E 265 " --> pdb=" O GLY E 261 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE E 267 " --> pdb=" O SER E 263 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N SER E 270 " --> pdb=" O LEU E 266 " (cutoff:3.500A) Processing helix chain 'E' and resid 282 through 307 removed outlier: 3.767A pdb=" N TYR E 286 " --> pdb=" O LEU E 282 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N VAL E 288 " --> pdb=" O GLY E 284 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N CYS E 290 " --> pdb=" O TYR E 286 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LEU E 294 " --> pdb=" O CYS E 290 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N ILE E 296 " --> pdb=" O ALA E 292 " (cutoff:3.500A) removed outlier: 4.221A pdb=" N SER E 297 " --> pdb=" O LEU E 293 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N THR E 301 " --> pdb=" O SER E 297 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N PHE E 303 " --> pdb=" O ALA E 299 " (cutoff:3.500A) Processing helix chain 'E' and resid 328 through 331 No H-bonds generated for 'chain 'E' and resid 328 through 331' Processing helix chain 'E' and resid 398 through 460 removed outlier: 3.592A pdb=" N SER E 408 " --> pdb=" O GLN E 404 " (cutoff:3.500A) removed outlier: 3.712A pdb=" N LYS E 415 " --> pdb=" O HIS E 411 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ARG E 416 " --> pdb=" O PHE E 412 " (cutoff:3.500A) removed outlier: 3.666A pdb=" N ARG E 420 " --> pdb=" O ARG E 416 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA E 423 " --> pdb=" O MET E 419 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ASP E 425 " --> pdb=" O GLU E 421 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N TRP E 426 " --> pdb=" O VAL E 422 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU E 427 " --> pdb=" O ALA E 423 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR E 431 " --> pdb=" O LEU E 427 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL E 432 " --> pdb=" O ARG E 428 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N ILE E 440 " --> pdb=" O LEU E 436 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N THR E 451 " --> pdb=" O ALA E 447 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N TRP E 456 " --> pdb=" O LEU E 452 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ILE E 458 " --> pdb=" O THR E 454 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N TRP E 459 " --> pdb=" O LEU E 455 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 163 through 167 removed outlier: 6.588A pdb=" N THR A 37 " --> pdb=" O ASN A 164 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N THR A 166 " --> pdb=" O THR A 37 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL A 39 " --> pdb=" O THR A 166 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N THR A 38 " --> pdb=" O THR A 69 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N THR A 69 " --> pdb=" O THR A 38 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYR A 61 " --> pdb=" O TYR A 46 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE A 48 " --> pdb=" O THR A 59 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR A 59 " --> pdb=" O ILE A 48 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TRP A 68 " --> pdb=" O VAL A 123 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 50 through 52 removed outlier: 3.640A pdb=" N ASN A 50 " --> pdb=" O THR A 59 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 87 through 89 Processing sheet with id= D, first strand: chain 'A' and resid 98 through 100 removed outlier: 4.287A pdb=" N SER A 155 " --> pdb=" O ALA A 208 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N ALA A 208 " --> pdb=" O SER A 155 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS A 197 " --> pdb=" O GLU A 209 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N GLU A 191 " --> pdb=" O ILE A 215 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N ARG A 217 " --> pdb=" O LEU A 189 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU A 189 " --> pdb=" O ARG A 217 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'B' and resid 163 through 167 removed outlier: 6.588A pdb=" N THR B 37 " --> pdb=" O ASN B 164 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N THR B 166 " --> pdb=" O THR B 37 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL B 39 " --> pdb=" O THR B 166 " (cutoff:3.500A) removed outlier: 5.884A pdb=" N THR B 38 " --> pdb=" O THR B 69 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N THR B 69 " --> pdb=" O THR B 38 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYR B 61 " --> pdb=" O TYR B 46 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE B 48 " --> pdb=" O THR B 59 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR B 59 " --> pdb=" O ILE B 48 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N TRP B 68 " --> pdb=" O VAL B 123 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 50 through 52 removed outlier: 3.640A pdb=" N ASN B 50 " --> pdb=" O THR B 59 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 87 through 89 Processing sheet with id= H, first strand: chain 'B' and resid 98 through 100 removed outlier: 4.287A pdb=" N SER B 155 " --> pdb=" O ALA B 208 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N ALA B 208 " --> pdb=" O SER B 155 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS B 197 " --> pdb=" O GLU B 209 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU B 191 " --> pdb=" O ILE B 215 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N ARG B 217 " --> pdb=" O LEU B 189 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU B 189 " --> pdb=" O ARG B 217 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'C' and resid 163 through 167 removed outlier: 6.588A pdb=" N THR C 37 " --> pdb=" O ASN C 164 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N THR C 166 " --> pdb=" O THR C 37 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL C 39 " --> pdb=" O THR C 166 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N THR C 38 " --> pdb=" O THR C 69 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N THR C 69 " --> pdb=" O THR C 38 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N TYR C 61 " --> pdb=" O TYR C 46 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE C 48 " --> pdb=" O THR C 59 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR C 59 " --> pdb=" O ILE C 48 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N TRP C 68 " --> pdb=" O VAL C 123 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'C' and resid 50 through 52 removed outlier: 3.641A pdb=" N ASN C 50 " --> pdb=" O THR C 59 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'C' and resid 87 through 89 Processing sheet with id= L, first strand: chain 'C' and resid 98 through 100 removed outlier: 4.287A pdb=" N SER C 155 " --> pdb=" O ALA C 208 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N ALA C 208 " --> pdb=" O SER C 155 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS C 197 " --> pdb=" O GLU C 209 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU C 191 " --> pdb=" O ILE C 215 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ARG C 217 " --> pdb=" O LEU C 189 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU C 189 " --> pdb=" O ARG C 217 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'D' and resid 163 through 167 removed outlier: 6.587A pdb=" N THR D 37 " --> pdb=" O ASN D 164 " (cutoff:3.500A) removed outlier: 7.905A pdb=" N THR D 166 " --> pdb=" O THR D 37 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL D 39 " --> pdb=" O THR D 166 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N THR D 38 " --> pdb=" O THR D 69 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N THR D 69 " --> pdb=" O THR D 38 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N TYR D 61 " --> pdb=" O TYR D 46 " (cutoff:3.500A) removed outlier: 5.094A pdb=" N ILE D 48 " --> pdb=" O THR D 59 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR D 59 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N TRP D 68 " --> pdb=" O VAL D 123 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'D' and resid 50 through 52 removed outlier: 3.641A pdb=" N ASN D 50 " --> pdb=" O THR D 59 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'D' and resid 87 through 89 Processing sheet with id= P, first strand: chain 'D' and resid 98 through 100 removed outlier: 4.288A pdb=" N SER D 155 " --> pdb=" O ALA D 208 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N ALA D 208 " --> pdb=" O SER D 155 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS D 197 " --> pdb=" O GLU D 209 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU D 191 " --> pdb=" O ILE D 215 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N ARG D 217 " --> pdb=" O LEU D 189 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU D 189 " --> pdb=" O ARG D 217 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'E' and resid 163 through 167 removed outlier: 6.587A pdb=" N THR E 37 " --> pdb=" O ASN E 164 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N THR E 166 " --> pdb=" O THR E 37 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL E 39 " --> pdb=" O THR E 166 " (cutoff:3.500A) removed outlier: 5.885A pdb=" N THR E 38 " --> pdb=" O THR E 69 " (cutoff:3.500A) removed outlier: 4.640A pdb=" N THR E 69 " --> pdb=" O THR E 38 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N TYR E 61 " --> pdb=" O TYR E 46 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N ILE E 48 " --> pdb=" O THR E 59 " (cutoff:3.500A) removed outlier: 7.184A pdb=" N THR E 59 " --> pdb=" O ILE E 48 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N TRP E 68 " --> pdb=" O VAL E 123 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'E' and resid 50 through 52 removed outlier: 3.641A pdb=" N ASN E 50 " --> pdb=" O THR E 59 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'E' and resid 87 through 89 Processing sheet with id= T, first strand: chain 'E' and resid 98 through 100 removed outlier: 4.287A pdb=" N SER E 155 " --> pdb=" O ALA E 208 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N ALA E 208 " --> pdb=" O SER E 155 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N LYS E 197 " --> pdb=" O GLU E 209 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N GLU E 191 " --> pdb=" O ILE E 215 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N ARG E 217 " --> pdb=" O LEU E 189 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LEU E 189 " --> pdb=" O ARG E 217 " (cutoff:3.500A) 590 hydrogen bonds defined for protein. 1755 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: 4.59 Time building geometry restraints manager: 7.56 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: 5030 1.34 - 1.46: 3798 1.46 - 1.57: 8407 1.57 - 1.69: 0 1.69 - 1.81: 80 Bond restraints: 17315 Sorted by residual: bond pdb=" C03 O7B D 508 " pdb=" C04 O7B D 508 " ideal model delta sigma weight residual 0.971 1.425 -0.454 2.00e-02 2.50e+03 5.15e+02 bond pdb=" C03 O7B B 508 " pdb=" C04 O7B B 508 " ideal model delta sigma weight residual 0.971 1.425 -0.454 2.00e-02 2.50e+03 5.15e+02 bond pdb=" C03 O7B E 508 " pdb=" C04 O7B E 508 " ideal model delta sigma weight residual 0.971 1.424 -0.453 2.00e-02 2.50e+03 5.13e+02 bond pdb=" C03 O7B C 508 " pdb=" C04 O7B C 508 " ideal model delta sigma weight residual 0.971 1.424 -0.453 2.00e-02 2.50e+03 5.13e+02 bond pdb=" C03 O7B A 508 " pdb=" C04 O7B A 508 " ideal model delta sigma weight residual 0.971 1.424 -0.453 2.00e-02 2.50e+03 5.12e+02 ... (remaining 17310 not shown) Histogram of bond angle deviations from ideal: 97.42 - 105.37: 373 105.37 - 113.32: 9851 113.32 - 121.27: 9195 121.27 - 129.21: 4046 129.21 - 137.16: 205 Bond angle restraints: 23670 Sorted by residual: angle pdb=" C3 NAG M 1 " pdb=" C4 NAG M 1 " pdb=" O4 NAG M 1 " ideal model delta sigma weight residual 107.29 137.16 -29.87 3.00e+00 1.11e-01 9.91e+01 angle pdb=" C3 NAG G 1 " pdb=" C4 NAG G 1 " pdb=" O4 NAG G 1 " ideal model delta sigma weight residual 107.29 137.15 -29.86 3.00e+00 1.11e-01 9.91e+01 angle pdb=" C3 NAG S 1 " pdb=" C4 NAG S 1 " pdb=" O4 NAG S 1 " ideal model delta sigma weight residual 107.29 137.12 -29.83 3.00e+00 1.11e-01 9.88e+01 angle pdb=" C3 NAG J 1 " pdb=" C4 NAG J 1 " pdb=" O4 NAG J 1 " ideal model delta sigma weight residual 107.29 137.11 -29.82 3.00e+00 1.11e-01 9.88e+01 angle pdb=" C3 NAG P 1 " pdb=" C4 NAG P 1 " pdb=" O4 NAG P 1 " ideal model delta sigma weight residual 107.29 137.09 -29.80 3.00e+00 1.11e-01 9.86e+01 ... (remaining 23665 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.40: 10104 23.40 - 46.80: 436 46.80 - 70.21: 55 70.21 - 93.61: 35 93.61 - 117.01: 35 Dihedral angle restraints: 10665 sinusoidal: 4785 harmonic: 5880 Sorted by residual: dihedral pdb=" CA ALA E 277 " pdb=" C ALA E 277 " pdb=" N ILE E 278 " pdb=" CA ILE E 278 " ideal model delta harmonic sigma weight residual -180.00 -137.02 -42.98 0 5.00e+00 4.00e-02 7.39e+01 dihedral pdb=" CA ALA B 277 " pdb=" C ALA B 277 " pdb=" N ILE B 278 " pdb=" CA ILE B 278 " ideal model delta harmonic sigma weight residual -180.00 -137.02 -42.98 0 5.00e+00 4.00e-02 7.39e+01 dihedral pdb=" CA ALA C 277 " pdb=" C ALA C 277 " pdb=" N ILE C 278 " pdb=" CA ILE C 278 " ideal model delta harmonic sigma weight residual -180.00 -137.05 -42.95 0 5.00e+00 4.00e-02 7.38e+01 ... (remaining 10662 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 1.023: 2800 1.023 - 2.046: 5 2.046 - 3.069: 0 3.069 - 4.092: 0 4.092 - 5.115: 10 Chirality restraints: 2815 Sorted by residual: chirality pdb=" C20 O7B A 508 " pdb=" C15 O7B A 508 " pdb=" C19 O7B A 508 " pdb=" C21 O7B A 508 " both_signs ideal model delta sigma weight residual False 2.71 -2.40 5.11 2.00e-01 2.50e+01 6.54e+02 chirality pdb=" C20 O7B C 508 " pdb=" C15 O7B C 508 " pdb=" C19 O7B C 508 " pdb=" C21 O7B C 508 " both_signs ideal model delta sigma weight residual False 2.71 -2.40 5.11 2.00e-01 2.50e+01 6.53e+02 chirality pdb=" C20 O7B B 508 " pdb=" C15 O7B B 508 " pdb=" C19 O7B B 508 " pdb=" C21 O7B B 508 " both_signs ideal model delta sigma weight residual False 2.71 -2.40 5.11 2.00e-01 2.50e+01 6.53e+02 ... (remaining 2812 not shown) Planarity restraints: 2855 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP A 168 " 0.024 2.00e-02 2.50e+03 2.07e-02 1.07e+01 pdb=" CG TRP A 168 " -0.056 2.00e-02 2.50e+03 pdb=" CD1 TRP A 168 " 0.024 2.00e-02 2.50e+03 pdb=" CD2 TRP A 168 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP A 168 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP A 168 " 0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP A 168 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP A 168 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP A 168 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP A 168 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP D 168 " 0.024 2.00e-02 2.50e+03 2.05e-02 1.05e+01 pdb=" CG TRP D 168 " -0.055 2.00e-02 2.50e+03 pdb=" CD1 TRP D 168 " 0.024 2.00e-02 2.50e+03 pdb=" CD2 TRP D 168 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP D 168 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP D 168 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP D 168 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP D 168 " 0.001 2.00e-02 2.50e+03 pdb=" CZ3 TRP D 168 " 0.003 2.00e-02 2.50e+03 pdb=" CH2 TRP D 168 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP C 168 " 0.024 2.00e-02 2.50e+03 2.05e-02 1.05e+01 pdb=" CG TRP C 168 " -0.055 2.00e-02 2.50e+03 pdb=" CD1 TRP C 168 " 0.023 2.00e-02 2.50e+03 pdb=" CD2 TRP C 168 " -0.001 2.00e-02 2.50e+03 pdb=" NE1 TRP C 168 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP C 168 " -0.000 2.00e-02 2.50e+03 pdb=" CE3 TRP C 168 " 0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 168 " 0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 168 " 0.004 2.00e-02 2.50e+03 pdb=" CH2 TRP C 168 " 0.002 2.00e-02 2.50e+03 ... (remaining 2852 not shown) Histogram of nonbonded interaction distances: 2.33 - 2.84: 5544 2.84 - 3.36: 14578 3.36 - 3.87: 26448 3.87 - 4.39: 28642 4.39 - 4.90: 48965 Nonbonded interactions: 124177 Sorted by model distance: nonbonded pdb=" O4 NAG F 1 " pdb=" O3 NAG F 2 " model vdw 2.330 2.432 nonbonded pdb=" O4 NAG O 1 " pdb=" O3 NAG O 2 " model vdw 2.331 2.432 nonbonded pdb=" O4 NAG R 1 " pdb=" O3 NAG R 2 " model vdw 2.331 2.432 nonbonded pdb=" O4 NAG L 1 " pdb=" O3 NAG L 2 " model vdw 2.331 2.432 nonbonded pdb=" O4 NAG I 1 " pdb=" O3 NAG I 2 " model vdw 2.331 2.432 ... (remaining 124172 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' } ncs_group { reference = (chain 'F' and ((resid 1 and (name C1 or name C2 or name C3 or name C4 or name C \ 5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O4 or name O5 o \ r name O6 or name O7 )) or resid 2)) selection = (chain 'H' and (resid 1 or (resid 2 and (name C1 or name C2 or name C3 or name C \ 4 or name C5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O5 o \ r name O6 or name O7 )))) selection = (chain 'I' and ((resid 1 and (name C1 or name C2 or name C3 or name C4 or name C \ 5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O4 or name O5 o \ r name O6 or name O7 )) or resid 2)) selection = (chain 'K' and (resid 1 or (resid 2 and (name C1 or name C2 or name C3 or name C \ 4 or name C5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O5 o \ r name O6 or name O7 )))) selection = (chain 'L' and ((resid 1 and (name C1 or name C2 or name C3 or name C4 or name C \ 5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O4 or name O5 o \ r name O6 or name O7 )) or resid 2)) selection = (chain 'N' and (resid 1 or (resid 2 and (name C1 or name C2 or name C3 or name C \ 4 or name C5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O5 o \ r name O6 or name O7 )))) selection = (chain 'O' and ((resid 1 and (name C1 or name C2 or name C3 or name C4 or name C \ 5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O4 or name O5 o \ r name O6 or name O7 )) or resid 2)) selection = (chain 'Q' and (resid 1 or (resid 2 and (name C1 or name C2 or name C3 or name C \ 4 or name C5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O5 o \ r name O6 or name O7 )))) selection = (chain 'R' and ((resid 1 and (name C1 or name C2 or name C3 or name C4 or name C \ 5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O4 or name O5 o \ r name O6 or name O7 )) or resid 2)) selection = (chain 'T' and (resid 1 or (resid 2 and (name C1 or name C2 or name C3 or name C \ 4 or name C5 or name C6 or name C7 or name C8 or name N2 or name O3 or name O5 o \ r name O6 or name O7 )))) } ncs_group { reference = chain 'G' selection = chain 'J' selection = chain 'M' selection = chain 'P' selection = chain 'S' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.620 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: 0.010 Extract box with map and model: 12.740 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 45.380 Find NCS groups from input model: 1.200 Set up NCS constraints: 0.130 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:2.980 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 64.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 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 : 0.017 0.454 17315 Z= 1.124 Angle : 1.315 29.869 23670 Z= 0.615 Chirality : 0.312 5.115 2815 Planarity : 0.006 0.052 2850 Dihedral : 15.155 117.011 6820 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 2.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.38 % Favored : 94.62 % Rotamer: Outliers : 0.82 % Allowed : 7.42 % Favored : 91.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -5.17 (0.14), residues: 1950 helix: -4.27 (0.09), residues: 705 sheet: -2.70 (0.19), residues: 430 loop : -2.81 (0.18), residues: 815 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.056 0.003 TRP A 168 HIS 0.005 0.002 HIS D 158 PHE 0.023 0.003 PHE D 199 TYR 0.030 0.003 TYR A 207 ARG 0.020 0.001 ARG A 315 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 251 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 236 time to evaluate : 1.992 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 111 ASN cc_start: 0.8869 (p0) cc_final: 0.8632 (p0) REVERT: A 405 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8670 (mm-30) REVERT: A 419 MET cc_start: 0.9103 (mmm) cc_final: 0.8656 (mmm) REVERT: A 456 TRP cc_start: 0.6520 (t60) cc_final: 0.5801 (t60) REVERT: B 418 GLU cc_start: 0.8701 (tt0) cc_final: 0.8491 (tm-30) REVERT: B 427 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8249 (tt) REVERT: B 456 TRP cc_start: 0.6567 (t60) cc_final: 0.6042 (t60) REVERT: C 286 TYR cc_start: 0.8042 (m-10) cc_final: 0.7827 (m-10) REVERT: C 405 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8700 (mm-30) REVERT: C 411 HIS cc_start: 0.9032 (t70) cc_final: 0.8587 (t-170) REVERT: C 427 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8184 (tt) REVERT: C 456 TRP cc_start: 0.6763 (t60) cc_final: 0.6100 (t60) REVERT: D 411 HIS cc_start: 0.9184 (t70) cc_final: 0.8864 (t-170) REVERT: D 419 MET cc_start: 0.9185 (mmm) cc_final: 0.8635 (mmm) REVERT: D 421 GLU cc_start: 0.8536 (mm-30) cc_final: 0.8325 (tm-30) REVERT: D 427 LEU cc_start: 0.8439 (OUTLIER) cc_final: 0.7881 (tt) REVERT: D 456 TRP cc_start: 0.6701 (t60) cc_final: 0.6025 (t60) REVERT: E 45 MET cc_start: 0.9143 (mmm) cc_final: 0.8916 (tpt) REVERT: E 235 MET cc_start: 0.9040 (mmt) cc_final: 0.8767 (mmt) REVERT: E 456 TRP cc_start: 0.6617 (t60) cc_final: 0.5804 (t60) outliers start: 15 outliers final: 0 residues processed: 241 average time/residue: 0.3371 time to fit residues: 116.6128 Evaluate side-chains 160 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 157 time to evaluate : 2.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 427 LEU Chi-restraints excluded: chain C residue 427 LEU Chi-restraints excluded: chain D residue 427 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 164 optimal weight: 2.9990 chunk 147 optimal weight: 0.9980 chunk 82 optimal weight: 0.9980 chunk 50 optimal weight: 2.9990 chunk 99 optimal weight: 2.9990 chunk 78 optimal weight: 4.9990 chunk 152 optimal weight: 0.9980 chunk 59 optimal weight: 0.9990 chunk 92 optimal weight: 2.9990 chunk 113 optimal weight: 0.9980 chunk 177 optimal weight: 1.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 82 ASN A 411 HIS B 82 ASN B 411 HIS C 82 ASN D 82 ASN E 82 ASN E 411 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8306 moved from start: 0.1911 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 17315 Z= 0.237 Angle : 0.998 22.764 23670 Z= 0.414 Chirality : 0.130 2.832 2815 Planarity : 0.004 0.036 2850 Dihedral : 15.515 145.366 2986 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 5.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.64 % Favored : 96.36 % Rotamer: Outliers : 1.87 % Allowed : 12.91 % Favored : 85.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.27 % 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: -3.57 (0.15), residues: 1950 helix: -2.26 (0.15), residues: 705 sheet: -2.41 (0.20), residues: 450 loop : -2.20 (0.19), residues: 795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP C 168 HIS 0.002 0.001 HIS A 118 PHE 0.016 0.001 PHE B 242 TYR 0.014 0.001 TYR E 67 ARG 0.005 0.001 ARG E 120 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 166 time to evaluate : 2.008 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 111 ASN cc_start: 0.8866 (p0) cc_final: 0.8605 (p0) REVERT: A 405 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8527 (mm-30) REVERT: A 418 GLU cc_start: 0.8033 (tm-30) cc_final: 0.7779 (tm-30) REVERT: A 421 GLU cc_start: 0.8617 (mm-30) cc_final: 0.8400 (tm-30) REVERT: B 315 ARG cc_start: 0.7630 (ppt170) cc_final: 0.7322 (ppt170) REVERT: B 456 TRP cc_start: 0.6006 (t60) cc_final: 0.5796 (t60) REVERT: C 311 GLN cc_start: 0.6062 (pm20) cc_final: 0.5854 (pm20) REVERT: C 326 LEU cc_start: 0.8853 (mt) cc_final: 0.8635 (tt) REVERT: C 411 HIS cc_start: 0.9117 (t70) cc_final: 0.8783 (t-170) REVERT: C 419 MET cc_start: 0.9072 (tpp) cc_final: 0.8813 (tpp) REVERT: C 456 TRP cc_start: 0.6058 (t60) cc_final: 0.5782 (t60) REVERT: D 411 HIS cc_start: 0.9266 (t70) cc_final: 0.9063 (t-170) outliers start: 34 outliers final: 8 residues processed: 193 average time/residue: 0.2924 time to fit residues: 85.8154 Evaluate side-chains 152 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 144 time to evaluate : 2.001 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 239 ILE Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain C residue 239 ILE Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 404 GLN Chi-restraints excluded: chain D residue 404 GLN Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 458 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 98 optimal weight: 5.9990 chunk 54 optimal weight: 2.9990 chunk 147 optimal weight: 0.8980 chunk 120 optimal weight: 0.5980 chunk 48 optimal weight: 0.9990 chunk 177 optimal weight: 6.9990 chunk 191 optimal weight: 2.9990 chunk 157 optimal weight: 2.9990 chunk 175 optimal weight: 0.4980 chunk 60 optimal weight: 2.9990 chunk 142 optimal weight: 5.9990 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 309 HIS D 309 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8298 moved from start: 0.2525 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 17315 Z= 0.215 Angle : 0.919 22.960 23670 Z= 0.375 Chirality : 0.126 2.769 2815 Planarity : 0.003 0.036 2850 Dihedral : 13.818 141.629 2980 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 4.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 3.68 % Allowed : 11.65 % Favored : 84.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.22 (0.17), residues: 1950 helix: -0.69 (0.18), residues: 705 sheet: -1.91 (0.21), residues: 450 loop : -1.77 (0.21), residues: 795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP E 456 HIS 0.002 0.001 HIS A 118 PHE 0.009 0.001 PHE B 242 TYR 0.016 0.001 TYR C 67 ARG 0.004 0.000 ARG A 120 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 165 time to evaluate : 1.895 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 111 ASN cc_start: 0.8872 (p0) cc_final: 0.8575 (p0) REVERT: B 111 ASN cc_start: 0.9025 (p0) cc_final: 0.8764 (p0) REVERT: C 326 LEU cc_start: 0.8842 (mt) cc_final: 0.8587 (tt) REVERT: C 411 HIS cc_start: 0.8917 (t70) cc_final: 0.8656 (t-170) REVERT: C 446 LEU cc_start: 0.8309 (OUTLIER) cc_final: 0.8084 (mt) REVERT: E 235 MET cc_start: 0.8781 (mmm) cc_final: 0.8475 (mmp) outliers start: 67 outliers final: 35 residues processed: 224 average time/residue: 0.2583 time to fit residues: 90.0444 Evaluate side-chains 173 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 137 time to evaluate : 1.885 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 129 LEU Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 453 VAL Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 252 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 404 GLN Chi-restraints excluded: chain C residue 446 LEU Chi-restraints excluded: chain C residue 453 VAL Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 103 PHE Chi-restraints excluded: chain D residue 123 VAL Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 239 ILE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 404 GLN Chi-restraints excluded: chain D residue 453 VAL Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 123 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 239 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 175 optimal weight: 4.9990 chunk 133 optimal weight: 6.9990 chunk 92 optimal weight: 5.9990 chunk 19 optimal weight: 0.7980 chunk 84 optimal weight: 0.0170 chunk 119 optimal weight: 0.4980 chunk 178 optimal weight: 8.9990 chunk 188 optimal weight: 10.0000 chunk 93 optimal weight: 0.6980 chunk 168 optimal weight: 0.9980 chunk 50 optimal weight: 4.9990 overall best weight: 0.6018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 411 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8275 moved from start: 0.2854 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 17315 Z= 0.177 Angle : 0.892 22.531 23670 Z= 0.358 Chirality : 0.124 2.734 2815 Planarity : 0.003 0.028 2850 Dihedral : 13.130 140.349 2980 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 2.91 % Allowed : 13.41 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.18), residues: 1950 helix: 0.10 (0.19), residues: 705 sheet: -1.79 (0.21), residues: 450 loop : -1.58 (0.21), residues: 795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP C 456 HIS 0.006 0.001 HIS D 411 PHE 0.007 0.001 PHE E 265 TYR 0.013 0.001 TYR B 262 ARG 0.002 0.000 ARG E 420 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 195 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 142 time to evaluate : 2.133 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.8906 (p0) cc_final: 0.8583 (p0) REVERT: C 326 LEU cc_start: 0.8844 (mt) cc_final: 0.8588 (tt) REVERT: C 328 ARG cc_start: 0.7936 (mmt-90) cc_final: 0.7697 (mmp80) REVERT: C 411 HIS cc_start: 0.8844 (t70) cc_final: 0.8623 (t-170) REVERT: D 283 ILE cc_start: 0.6856 (OUTLIER) cc_final: 0.6551 (pp) REVERT: E 235 MET cc_start: 0.8724 (mmm) cc_final: 0.8408 (mmp) REVERT: E 283 ILE cc_start: 0.6888 (OUTLIER) cc_final: 0.6600 (pp) outliers start: 53 outliers final: 35 residues processed: 189 average time/residue: 0.2833 time to fit residues: 82.3751 Evaluate side-chains 174 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 137 time to evaluate : 1.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 252 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 404 GLN Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 103 PHE Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 283 ILE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 404 GLN Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 123 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 323 HIS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 156 optimal weight: 6.9990 chunk 106 optimal weight: 1.9990 chunk 2 optimal weight: 2.9990 chunk 140 optimal weight: 8.9990 chunk 77 optimal weight: 1.9990 chunk 160 optimal weight: 0.9980 chunk 130 optimal weight: 5.9990 chunk 0 optimal weight: 7.9990 chunk 96 optimal weight: 0.9990 chunk 169 optimal weight: 2.9990 chunk 47 optimal weight: 0.6980 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 74 GLN E 411 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8295 moved from start: 0.2994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 17315 Z= 0.214 Angle : 0.887 22.929 23670 Z= 0.356 Chirality : 0.123 2.714 2815 Planarity : 0.003 0.031 2850 Dihedral : 12.825 140.234 2980 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 3.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.33 % Favored : 96.67 % Rotamer: Outliers : 3.79 % Allowed : 13.08 % Favored : 83.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.19), residues: 1950 helix: 0.66 (0.20), residues: 705 sheet: -1.66 (0.21), residues: 450 loop : -1.48 (0.22), residues: 795 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP A 320 HIS 0.002 0.001 HIS A 118 PHE 0.009 0.001 PHE B 233 TYR 0.014 0.001 TYR D 262 ARG 0.004 0.000 ARG C 424 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 145 time to evaluate : 1.953 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 111 ASN cc_start: 0.8933 (p0) cc_final: 0.8614 (p0) REVERT: A 283 ILE cc_start: 0.7103 (OUTLIER) cc_final: 0.6835 (pp) REVERT: C 49 LEU cc_start: 0.9478 (OUTLIER) cc_final: 0.9241 (mt) REVERT: C 283 ILE cc_start: 0.7044 (OUTLIER) cc_final: 0.6769 (pp) REVERT: C 326 LEU cc_start: 0.8855 (mt) cc_final: 0.8586 (tt) REVERT: C 411 HIS cc_start: 0.8822 (t70) cc_final: 0.8611 (t-170) outliers start: 69 outliers final: 45 residues processed: 207 average time/residue: 0.2636 time to fit residues: 85.1395 Evaluate side-chains 178 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 130 time to evaluate : 1.961 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 LEU Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 404 GLN Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 129 LEU Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 453 VAL Chi-restraints excluded: chain C residue 49 LEU Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 283 ILE Chi-restraints excluded: chain C residue 404 GLN Chi-restraints excluded: chain C residue 453 VAL Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 123 VAL Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 404 GLN Chi-restraints excluded: chain D residue 453 VAL Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 123 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 242 PHE Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 323 HIS Chi-restraints excluded: chain E residue 458 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 63 optimal weight: 5.9990 chunk 169 optimal weight: 5.9990 chunk 37 optimal weight: 1.9990 chunk 110 optimal weight: 9.9990 chunk 46 optimal weight: 0.7980 chunk 188 optimal weight: 10.0000 chunk 156 optimal weight: 2.9990 chunk 87 optimal weight: 10.0000 chunk 15 optimal weight: 0.8980 chunk 62 optimal weight: 0.8980 chunk 99 optimal weight: 1.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 74 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8297 moved from start: 0.3143 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 17315 Z= 0.208 Angle : 0.891 22.911 23670 Z= 0.356 Chirality : 0.123 2.705 2815 Planarity : 0.003 0.028 2850 Dihedral : 12.569 139.877 2980 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.08 % Favored : 96.92 % Rotamer: Outliers : 3.52 % Allowed : 13.85 % Favored : 82.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.19), residues: 1950 helix: 0.88 (0.20), residues: 735 sheet: -1.54 (0.22), residues: 450 loop : -1.36 (0.22), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP A 320 HIS 0.002 0.001 HIS A 118 PHE 0.010 0.001 PHE B 233 TYR 0.014 0.001 TYR E 262 ARG 0.002 0.000 ARG C 424 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 135 time to evaluate : 1.895 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.8943 (p0) cc_final: 0.8629 (p0) REVERT: A 283 ILE cc_start: 0.7129 (OUTLIER) cc_final: 0.6852 (pp) REVERT: B 283 ILE cc_start: 0.6793 (OUTLIER) cc_final: 0.6534 (pp) REVERT: C 283 ILE cc_start: 0.7006 (OUTLIER) cc_final: 0.6733 (pp) REVERT: C 326 LEU cc_start: 0.8856 (mt) cc_final: 0.8577 (tt) REVERT: C 411 HIS cc_start: 0.8797 (t70) cc_final: 0.8593 (t-170) REVERT: D 283 ILE cc_start: 0.6882 (OUTLIER) cc_final: 0.6577 (pp) outliers start: 64 outliers final: 45 residues processed: 192 average time/residue: 0.2696 time to fit residues: 80.4724 Evaluate side-chains 180 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 131 time to evaluate : 1.975 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 LEU Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 103 PHE Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 283 ILE Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 453 VAL Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 252 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 283 ILE Chi-restraints excluded: chain C residue 323 HIS Chi-restraints excluded: chain C residue 404 GLN Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 123 VAL Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 229 LEU Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 283 ILE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 453 VAL Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 123 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 242 PHE Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 323 HIS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 181 optimal weight: 0.0770 chunk 21 optimal weight: 0.9990 chunk 107 optimal weight: 0.8980 chunk 137 optimal weight: 1.9990 chunk 106 optimal weight: 0.8980 chunk 158 optimal weight: 0.9980 chunk 105 optimal weight: 0.0170 chunk 187 optimal weight: 0.0050 chunk 117 optimal weight: 7.9990 chunk 114 optimal weight: 3.9990 chunk 86 optimal weight: 0.6980 overall best weight: 0.3390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN D 74 GLN E 74 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8251 moved from start: 0.3397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 17315 Z= 0.164 Angle : 0.879 22.579 23670 Z= 0.347 Chirality : 0.123 2.708 2815 Planarity : 0.003 0.028 2850 Dihedral : 12.218 139.398 2980 Min Nonbonded Distance : 2.102 Molprobity Statistics. All-atom Clashscore : 3.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.77 % Favored : 97.23 % Rotamer: Outliers : 3.08 % Allowed : 14.07 % Favored : 82.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.19), residues: 1950 helix: 1.39 (0.20), residues: 730 sheet: -1.39 (0.22), residues: 445 loop : -1.24 (0.22), residues: 775 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP C 456 HIS 0.002 0.000 HIS D 411 PHE 0.010 0.001 PHE E 233 TYR 0.012 0.001 TYR A 67 ARG 0.003 0.000 ARG C 424 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 196 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 140 time to evaluate : 1.904 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.8958 (p0) cc_final: 0.8641 (p0) REVERT: A 235 MET cc_start: 0.8647 (mmm) cc_final: 0.8292 (mmp) REVERT: A 283 ILE cc_start: 0.6966 (OUTLIER) cc_final: 0.6684 (pp) REVERT: B 235 MET cc_start: 0.8687 (mmm) cc_final: 0.8227 (mmp) REVERT: B 283 ILE cc_start: 0.6659 (OUTLIER) cc_final: 0.6386 (pp) REVERT: C 283 ILE cc_start: 0.6977 (OUTLIER) cc_final: 0.6688 (pp) REVERT: C 326 LEU cc_start: 0.8847 (mt) cc_final: 0.8570 (tt) REVERT: D 283 ILE cc_start: 0.6812 (OUTLIER) cc_final: 0.6505 (pp) REVERT: E 235 MET cc_start: 0.8686 (mmm) cc_final: 0.8405 (mmp) REVERT: E 283 ILE cc_start: 0.6889 (OUTLIER) cc_final: 0.6615 (pp) outliers start: 56 outliers final: 42 residues processed: 191 average time/residue: 0.2774 time to fit residues: 81.3650 Evaluate side-chains 175 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 128 time to evaluate : 1.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 283 ILE Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 252 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 283 ILE Chi-restraints excluded: chain C residue 433 LEU Chi-restraints excluded: chain C residue 453 VAL Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 103 PHE Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 229 LEU Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 283 ILE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 433 LEU Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 242 PHE Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 283 ILE Chi-restraints excluded: chain E residue 323 HIS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 458 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 116 optimal weight: 1.9990 chunk 75 optimal weight: 6.9990 chunk 112 optimal weight: 6.9990 chunk 56 optimal weight: 0.9990 chunk 36 optimal weight: 4.9990 chunk 119 optimal weight: 4.9990 chunk 128 optimal weight: 5.9990 chunk 92 optimal weight: 6.9990 chunk 17 optimal weight: 0.0050 chunk 147 optimal weight: 4.9990 chunk 170 optimal weight: 5.9990 overall best weight: 2.6002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN C 411 HIS D 74 GLN E 74 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.3330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 17315 Z= 0.333 Angle : 0.937 23.544 23670 Z= 0.384 Chirality : 0.122 2.679 2815 Planarity : 0.003 0.030 2850 Dihedral : 12.315 139.672 2980 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.74 % Favored : 96.26 % Rotamer: Outliers : 3.35 % Allowed : 14.01 % Favored : 82.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.20), residues: 1950 helix: 1.40 (0.20), residues: 735 sheet: -1.36 (0.22), residues: 450 loop : -1.18 (0.23), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP E 320 HIS 0.006 0.001 HIS C 411 PHE 0.010 0.001 PHE A 438 TYR 0.018 0.002 TYR A 67 ARG 0.015 0.000 ARG A 400 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 61 poor density : 143 time to evaluate : 2.018 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 111 ASN cc_start: 0.8970 (p0) cc_final: 0.8708 (p0) REVERT: B 149 CYS cc_start: 0.6375 (m) cc_final: 0.5982 (m) REVERT: C 45 MET cc_start: 0.8817 (tpp) cc_final: 0.8494 (mmt) REVERT: C 273 LEU cc_start: 0.7456 (mt) cc_final: 0.7146 (tt) REVERT: C 326 LEU cc_start: 0.8874 (mt) cc_final: 0.8578 (tt) REVERT: E 235 MET cc_start: 0.8820 (mmm) cc_final: 0.8531 (mmp) outliers start: 61 outliers final: 54 residues processed: 197 average time/residue: 0.2839 time to fit residues: 84.9337 Evaluate side-chains 197 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 143 time to evaluate : 2.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 39 VAL Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 129 LEU Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 453 VAL Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 252 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 323 HIS Chi-restraints excluded: chain C residue 411 HIS Chi-restraints excluded: chain C residue 433 LEU Chi-restraints excluded: chain C residue 453 VAL Chi-restraints excluded: chain C residue 458 ILE Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 123 VAL Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 264 VAL Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 433 LEU Chi-restraints excluded: chain D residue 453 VAL Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 123 VAL Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 242 PHE Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 323 HIS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 453 VAL Chi-restraints excluded: chain E residue 458 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 180 optimal weight: 0.9980 chunk 164 optimal weight: 2.9990 chunk 175 optimal weight: 4.9990 chunk 105 optimal weight: 0.0670 chunk 76 optimal weight: 1.9990 chunk 137 optimal weight: 3.9990 chunk 53 optimal weight: 3.9990 chunk 158 optimal weight: 9.9990 chunk 165 optimal weight: 0.0770 chunk 174 optimal weight: 3.9990 chunk 115 optimal weight: 0.9990 overall best weight: 0.8280 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 74 GLN C 74 GLN C 411 HIS D 74 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8297 moved from start: 0.3488 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 17315 Z= 0.182 Angle : 0.897 22.844 23670 Z= 0.358 Chirality : 0.123 2.701 2815 Planarity : 0.003 0.042 2850 Dihedral : 12.208 139.046 2980 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 4.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.97 % Favored : 97.03 % Rotamer: Outliers : 3.08 % Allowed : 14.45 % Favored : 82.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.20), residues: 1950 helix: 1.65 (0.21), residues: 730 sheet: -1.29 (0.22), residues: 450 loop : -1.11 (0.23), residues: 770 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP D 320 HIS 0.022 0.001 HIS C 411 PHE 0.009 0.001 PHE E 233 TYR 0.016 0.001 TYR E 262 ARG 0.010 0.000 ARG B 120 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 200 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 144 time to evaluate : 1.950 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.8948 (p0) cc_final: 0.8679 (p0) REVERT: A 235 MET cc_start: 0.8714 (mmm) cc_final: 0.8342 (mmp) REVERT: B 139 ILE cc_start: 0.9130 (mm) cc_final: 0.8928 (mm) REVERT: B 235 MET cc_start: 0.8730 (mmm) cc_final: 0.8270 (mmp) REVERT: C 149 CYS cc_start: 0.6359 (m) cc_final: 0.5911 (m) REVERT: C 326 LEU cc_start: 0.8871 (mt) cc_final: 0.8579 (tt) REVERT: E 235 MET cc_start: 0.8745 (mmm) cc_final: 0.8439 (mmp) outliers start: 56 outliers final: 51 residues processed: 194 average time/residue: 0.2668 time to fit residues: 80.4567 Evaluate side-chains 187 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 136 time to evaluate : 1.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 LEU Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 404 GLN Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 129 LEU Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 453 VAL Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 252 VAL Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 323 HIS Chi-restraints excluded: chain C residue 411 HIS Chi-restraints excluded: chain C residue 433 LEU Chi-restraints excluded: chain C residue 453 VAL Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 229 LEU Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 433 LEU Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 242 PHE Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 323 HIS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 453 VAL Chi-restraints excluded: chain E residue 458 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 185 optimal weight: 2.9990 chunk 113 optimal weight: 0.7980 chunk 87 optimal weight: 1.9990 chunk 128 optimal weight: 4.9990 chunk 194 optimal weight: 8.9990 chunk 178 optimal weight: 8.9990 chunk 154 optimal weight: 0.8980 chunk 16 optimal weight: 5.9990 chunk 119 optimal weight: 0.9990 chunk 94 optimal weight: 4.9990 chunk 122 optimal weight: 0.3980 overall best weight: 1.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 74 GLN C 74 GLN C 411 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8294 moved from start: 0.3542 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 17315 Z= 0.194 Angle : 0.901 22.862 23670 Z= 0.359 Chirality : 0.122 2.696 2815 Planarity : 0.003 0.035 2850 Dihedral : 12.149 139.217 2980 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 5.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 2.86 % Allowed : 14.89 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.15 (0.20), residues: 1950 helix: 1.70 (0.20), residues: 730 sheet: -1.25 (0.22), residues: 450 loop : -1.08 (0.23), residues: 770 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.002 TRP D 320 HIS 0.005 0.000 HIS C 411 PHE 0.008 0.001 PHE D 265 TYR 0.015 0.001 TYR D 262 ARG 0.008 0.000 ARG B 120 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3900 Ramachandran restraints generated. 1950 Oldfield, 0 Emsley, 1950 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 52 poor density : 138 time to evaluate : 1.929 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 111 ASN cc_start: 0.8952 (p0) cc_final: 0.8679 (p0) REVERT: A 235 MET cc_start: 0.8670 (mmm) cc_final: 0.8293 (mmp) REVERT: A 315 ARG cc_start: 0.7629 (OUTLIER) cc_final: 0.7354 (ppt170) REVERT: B 235 MET cc_start: 0.8722 (mmm) cc_final: 0.8263 (mmp) REVERT: C 326 LEU cc_start: 0.8869 (mt) cc_final: 0.8580 (tt) REVERT: E 235 MET cc_start: 0.8727 (mmm) cc_final: 0.8409 (mmp) outliers start: 52 outliers final: 49 residues processed: 183 average time/residue: 0.2818 time to fit residues: 80.1091 Evaluate side-chains 184 residues out of total 1840 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 134 time to evaluate : 2.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 76 THR Chi-restraints excluded: chain A residue 103 PHE Chi-restraints excluded: chain A residue 123 VAL Chi-restraints excluded: chain A residue 131 LEU Chi-restraints excluded: chain A residue 141 ASN Chi-restraints excluded: chain A residue 225 VAL Chi-restraints excluded: chain A residue 242 PHE Chi-restraints excluded: chain A residue 315 ARG Chi-restraints excluded: chain A residue 404 GLN Chi-restraints excluded: chain A residue 433 LEU Chi-restraints excluded: chain A residue 453 VAL Chi-restraints excluded: chain B residue 76 THR Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 131 LEU Chi-restraints excluded: chain B residue 141 ASN Chi-restraints excluded: chain B residue 242 PHE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 260 LEU Chi-restraints excluded: chain B residue 323 HIS Chi-restraints excluded: chain B residue 433 LEU Chi-restraints excluded: chain B residue 453 VAL Chi-restraints excluded: chain C residue 76 THR Chi-restraints excluded: chain C residue 103 PHE Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 131 LEU Chi-restraints excluded: chain C residue 141 ASN Chi-restraints excluded: chain C residue 242 PHE Chi-restraints excluded: chain C residue 260 LEU Chi-restraints excluded: chain C residue 323 HIS Chi-restraints excluded: chain C residue 411 HIS Chi-restraints excluded: chain C residue 433 LEU Chi-restraints excluded: chain D residue 39 VAL Chi-restraints excluded: chain D residue 76 THR Chi-restraints excluded: chain D residue 131 LEU Chi-restraints excluded: chain D residue 141 ASN Chi-restraints excluded: chain D residue 229 LEU Chi-restraints excluded: chain D residue 242 PHE Chi-restraints excluded: chain D residue 323 HIS Chi-restraints excluded: chain D residue 324 LEU Chi-restraints excluded: chain D residue 433 LEU Chi-restraints excluded: chain D residue 458 ILE Chi-restraints excluded: chain E residue 76 THR Chi-restraints excluded: chain E residue 103 PHE Chi-restraints excluded: chain E residue 131 LEU Chi-restraints excluded: chain E residue 141 ASN Chi-restraints excluded: chain E residue 242 PHE Chi-restraints excluded: chain E residue 259 LEU Chi-restraints excluded: chain E residue 323 HIS Chi-restraints excluded: chain E residue 433 LEU Chi-restraints excluded: chain E residue 453 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 195 random chunks: chunk 164 optimal weight: 5.9990 chunk 47 optimal weight: 0.9990 chunk 142 optimal weight: 0.9980 chunk 22 optimal weight: 0.9980 chunk 42 optimal weight: 0.5980 chunk 154 optimal weight: 3.9990 chunk 64 optimal weight: 0.9980 chunk 159 optimal weight: 0.0870 chunk 19 optimal weight: 0.0470 chunk 28 optimal weight: 1.9990 chunk 136 optimal weight: 5.9990 overall best weight: 0.5456 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN ** C 411 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN E 411 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3446 r_free = 0.3446 target = 0.101370 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.068919 restraints weight = 32171.691| |-----------------------------------------------------------------------------| r_work (start): 0.2868 rms_B_bonded: 3.28 r_work: 0.2714 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2714 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8397 moved from start: 0.3634 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 17315 Z= 0.174 Angle : 0.896 22.732 23670 Z= 0.355 Chirality : 0.123 2.699 2815 Planarity : 0.003 0.031 2850 Dihedral : 12.038 139.128 2980 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 4.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.72 % Favored : 97.28 % Rotamer: Outliers : 2.69 % Allowed : 14.89 % Favored : 82.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.02 (0.20), residues: 1950 helix: 1.88 (0.21), residues: 725 sheet: -1.22 (0.22), residues: 450 loop : -1.04 (0.23), residues: 775 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.001 TRP E 320 HIS 0.024 0.001 HIS C 411 PHE 0.007 0.001 PHE D 265 TYR 0.014 0.001 TYR D 262 ARG 0.009 0.000 ARG C 410 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3190.10 seconds wall clock time: 59 minutes 24.12 seconds (3564.12 seconds total)