Starting phenix.real_space_refine on Thu Feb 22 14:58:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ej4_28175/02_2024/8ej4_28175_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ej4_28175/02_2024/8ej4_28175.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ej4_28175/02_2024/8ej4_28175.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ej4_28175/02_2024/8ej4_28175.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ej4_28175/02_2024/8ej4_28175_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8ej4_28175/02_2024/8ej4_28175_updated.pdb" } resolution = 3.4 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= 0.004 sd= 0.048 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: 7 Type Number sf(0) Gaussians P 30 5.49 5 Mg 10 5.21 5 S 710 5.16 5 C 54530 2.51 5 N 14530 2.21 5 O 15950 1.98 5 H 14480 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 563": "OE1" <-> "OE2" Residue "A TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 502": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 100240 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "B" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "C" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "D" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "E" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "F" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "G" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "H" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "I" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "J" Number of atoms: 6737 Number of conformers: 1 Conformer: "" Number of residues, atoms: 850, 6737 Classifications: {'peptide': 850} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 24, 'TRANS': 825} Chain breaks: 2 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 37 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ARG:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "K" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "L" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "M" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "N" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "O" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "P" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "Q" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "R" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "S" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "T" Number of atoms: 3255 Number of conformers: 1 Conformer: "" Number of residues, atoms: 261, 3255 Classifications: {'peptide': 261} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 14, 'TRANS': 246} Chain breaks: 1 Unresolved non-hydrogen bonds: 319 Unresolved non-hydrogen angles: 382 Unresolved non-hydrogen dihedrals: 267 Unresolved non-hydrogen chiralities: 16 Planarities with less than four sites: {'GLN:plan1': 5, 'HIS:plan': 1, 'TYR:plan': 1, 'ASN:plan1': 2, 'ASP:plan': 10, 'PHE:plan': 3, 'GLU:plan': 7, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 174 Chain: "A" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 32 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 32 Unusual residues: {' MG': 1, 'AGS': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 36.58, per 1000 atoms: 0.36 Number of scatterers: 100240 At special positions: 0 Unit cell: (336.02, 329.66, 84.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) S 710 16.00 P 30 15.00 Mg 10 11.99 O 15950 8.00 N 14530 7.00 C 54530 6.00 H 14480 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 41.82 Conformation dependent library (CDL) restraints added in 11.9 seconds 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21080 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 470 helices and 50 sheets defined 55.6% alpha, 11.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 22.59 Creating SS restraints... Processing helix chain 'A' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN A 149 " --> pdb=" O ARG A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 163 through 168 Processing helix chain 'A' and resid 179 through 193 Processing helix chain 'A' and resid 231 through 246 Processing helix chain 'A' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL A 264 " --> pdb=" O HIS A 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER A 265 " --> pdb=" O CYS A 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 260 through 265' Processing helix chain 'A' and resid 271 through 281 removed outlier: 4.150A pdb=" N CYS A 279 " --> pdb=" O LEU A 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS A 280 " --> pdb=" O ILE A 276 " (cutoff:3.500A) Proline residue: A 281 - end of helix Processing helix chain 'A' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG A 292 " --> pdb=" O HIS A 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS A 293 " --> pdb=" O LYS A 289 " (cutoff:3.500A) Proline residue: A 294 - end of helix Processing helix chain 'A' and resid 303 through 312 removed outlier: 4.369A pdb=" N LEU A 307 " --> pdb=" O GLY A 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN A 308 " --> pdb=" O PHE A 304 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N GLY A 309 " --> pdb=" O ASP A 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA A 310 " --> pdb=" O GLU A 306 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N ASP A 312 " --> pdb=" O GLN A 308 " (cutoff:3.500A) Processing helix chain 'A' and resid 327 through 338 removed outlier: 5.580A pdb=" N LEU A 331 " --> pdb=" O ARG A 327 " (cutoff:3.500A) Processing helix chain 'A' and resid 354 through 362 removed outlier: 4.468A pdb=" N LEU A 358 " --> pdb=" O ALA A 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS A 360 " --> pdb=" O GLU A 356 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU A 361 " --> pdb=" O LYS A 357 " (cutoff:3.500A) Processing helix chain 'A' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG A 378 " --> pdb=" O SER A 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS A 379 " --> pdb=" O GLU A 375 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE A 383 " --> pdb=" O LYS A 379 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N SER A 387 " --> pdb=" O PHE A 383 " (cutoff:3.500A) Processing helix chain 'A' and resid 388 through 403 removed outlier: 4.064A pdb=" N ALA A 394 " --> pdb=" O ALA A 390 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE A 399 " --> pdb=" O ALA A 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN A 402 " --> pdb=" O LEU A 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU A 403 " --> pdb=" O ILE A 399 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 410 removed outlier: 3.734A pdb=" N MET A 408 " --> pdb=" O VAL A 404 " (cutoff:3.500A) removed outlier: 5.238A pdb=" N PHE A 410 " --> pdb=" O PHE A 406 " (cutoff:3.500A) Processing helix chain 'A' and resid 411 through 429 removed outlier: 3.739A pdb=" N VAL A 418 " --> pdb=" O VAL A 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY A 421 " --> pdb=" O ILE A 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN A 425 " --> pdb=" O GLY A 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY A 429 " --> pdb=" O GLN A 425 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL A 442 " --> pdb=" O THR A 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR A 443 " --> pdb=" O THR A 439 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLN A 452 " --> pdb=" O SER A 448 " (cutoff:3.500A) Processing helix chain 'A' and resid 458 through 480 Processing helix chain 'A' and resid 485 through 493 removed outlier: 4.650A pdb=" N GLY A 493 " --> pdb=" O LEU A 489 " (cutoff:3.500A) Processing helix chain 'A' and resid 522 through 536 Processing helix chain 'A' and resid 557 through 567 Processing helix chain 'A' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL A 576 " --> pdb=" O TYR A 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN A 585 " --> pdb=" O PHE A 581 " (cutoff:3.500A) Processing helix chain 'A' and resid 586 through 597 Processing helix chain 'A' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG A 605 " --> pdb=" O SER A 601 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU A 606 " --> pdb=" O GLN A 602 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS A 619 " --> pdb=" O LYS A 615 " (cutoff:3.500A) Processing helix chain 'A' and resid 626 through 638 Processing helix chain 'A' and resid 639 through 648 removed outlier: 3.799A pdb=" N ASP A 648 " --> pdb=" O GLN A 644 " (cutoff:3.500A) Processing helix chain 'A' and resid 659 through 674 removed outlier: 5.220A pdb=" N HIS A 674 " --> pdb=" O ILE A 670 " (cutoff:3.500A) Processing helix chain 'A' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY A 732 " --> pdb=" O SER A 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN A 741 " --> pdb=" O LEU A 737 " (cutoff:3.500A) Processing helix chain 'A' and resid 754 through 767 removed outlier: 3.945A pdb=" N HIS A 767 " --> pdb=" O GLU A 763 " (cutoff:3.500A) Processing helix chain 'A' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP A 789 " --> pdb=" O GLU A 785 " (cutoff:3.500A) Processing helix chain 'A' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL A 820 " --> pdb=" O ARG A 816 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY A 821 " --> pdb=" O LEU A 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS A 824 " --> pdb=" O VAL A 820 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU A 825 " --> pdb=" O GLY A 821 " (cutoff:3.500A) Processing helix chain 'A' and resid 840 through 854 removed outlier: 3.827A pdb=" N CYS A 844 " --> pdb=" O THR A 840 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN A 845 " --> pdb=" O SER A 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP A 846 " --> pdb=" O ALA A 842 " (cutoff:3.500A) Processing helix chain 'A' and resid 868 through 880 removed outlier: 3.724A pdb=" N LYS A 878 " --> pdb=" O ILE A 874 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 911 removed outlier: 3.723A pdb=" N CYS A 901 " --> pdb=" O THR A 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER A 902 " --> pdb=" O SER A 898 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA A 903 " --> pdb=" O VAL A 899 " (cutoff:3.500A) Processing helix chain 'A' and resid 925 through 939 removed outlier: 3.627A pdb=" N GLY A 935 " --> pdb=" O LEU A 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS A 938 " --> pdb=" O GLU A 934 " (cutoff:3.500A) Proline residue: A 939 - end of helix Processing helix chain 'A' and resid 954 through 968 removed outlier: 4.519A pdb=" N CYS A 958 " --> pdb=" O THR A 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP A 959 " --> pdb=" O SER A 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP A 960 " --> pdb=" O HIS A 956 " (cutoff:3.500A) Processing helix chain 'A' and resid 982 through 995 removed outlier: 4.255A pdb=" N GLN A 995 " --> pdb=" O GLU A 991 " (cutoff:3.500A) Processing helix chain 'A' and resid 1011 through 1026 Proline residue: A1026 - end of helix Processing helix chain 'B' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN B 149 " --> pdb=" O ARG B 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 163 through 168 Processing helix chain 'B' and resid 179 through 193 Processing helix chain 'B' and resid 231 through 246 Processing helix chain 'B' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL B 264 " --> pdb=" O HIS B 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER B 265 " --> pdb=" O CYS B 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 260 through 265' Processing helix chain 'B' and resid 271 through 281 removed outlier: 4.151A pdb=" N CYS B 279 " --> pdb=" O LEU B 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS B 280 " --> pdb=" O ILE B 276 " (cutoff:3.500A) Proline residue: B 281 - end of helix Processing helix chain 'B' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG B 292 " --> pdb=" O HIS B 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS B 293 " --> pdb=" O LYS B 289 " (cutoff:3.500A) Proline residue: B 294 - end of helix Processing helix chain 'B' and resid 303 through 312 removed outlier: 4.369A pdb=" N LEU B 307 " --> pdb=" O GLY B 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN B 308 " --> pdb=" O PHE B 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY B 309 " --> pdb=" O ASP B 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA B 310 " --> pdb=" O GLU B 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP B 312 " --> pdb=" O GLN B 308 " (cutoff:3.500A) Processing helix chain 'B' and resid 327 through 338 removed outlier: 5.580A pdb=" N LEU B 331 " --> pdb=" O ARG B 327 " (cutoff:3.500A) Processing helix chain 'B' and resid 354 through 362 removed outlier: 4.469A pdb=" N LEU B 358 " --> pdb=" O ALA B 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS B 360 " --> pdb=" O GLU B 356 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU B 361 " --> pdb=" O LYS B 357 " (cutoff:3.500A) Processing helix chain 'B' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG B 378 " --> pdb=" O SER B 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS B 379 " --> pdb=" O GLU B 375 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE B 383 " --> pdb=" O LYS B 379 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N SER B 387 " --> pdb=" O PHE B 383 " (cutoff:3.500A) Processing helix chain 'B' and resid 388 through 403 removed outlier: 4.063A pdb=" N ALA B 394 " --> pdb=" O ALA B 390 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE B 399 " --> pdb=" O ALA B 395 " (cutoff:3.500A) removed outlier: 4.162A pdb=" N ASN B 402 " --> pdb=" O LEU B 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU B 403 " --> pdb=" O ILE B 399 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 410 removed outlier: 3.862A pdb=" N MET B 408 " --> pdb=" O VAL B 404 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N PHE B 410 " --> pdb=" O PHE B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 411 through 429 removed outlier: 3.738A pdb=" N VAL B 418 " --> pdb=" O VAL B 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY B 421 " --> pdb=" O ILE B 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN B 425 " --> pdb=" O GLY B 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY B 429 " --> pdb=" O GLN B 425 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 452 removed outlier: 3.932A pdb=" N VAL B 442 " --> pdb=" O THR B 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR B 443 " --> pdb=" O THR B 439 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLN B 452 " --> pdb=" O SER B 448 " (cutoff:3.500A) Processing helix chain 'B' and resid 458 through 480 Processing helix chain 'B' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY B 493 " --> pdb=" O LEU B 489 " (cutoff:3.500A) Processing helix chain 'B' and resid 522 through 536 Processing helix chain 'B' and resid 557 through 567 removed outlier: 4.566A pdb=" N LYS B 567 " --> pdb=" O GLU B 563 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 585 removed outlier: 5.684A pdb=" N VAL B 576 " --> pdb=" O TYR B 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN B 585 " --> pdb=" O PHE B 581 " (cutoff:3.500A) Processing helix chain 'B' and resid 586 through 597 Processing helix chain 'B' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG B 605 " --> pdb=" O SER B 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU B 606 " --> pdb=" O GLN B 602 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS B 619 " --> pdb=" O LYS B 615 " (cutoff:3.500A) Processing helix chain 'B' and resid 626 through 638 Processing helix chain 'B' and resid 639 through 648 removed outlier: 3.800A pdb=" N ASP B 648 " --> pdb=" O GLN B 644 " (cutoff:3.500A) Processing helix chain 'B' and resid 659 through 674 removed outlier: 5.220A pdb=" N HIS B 674 " --> pdb=" O ILE B 670 " (cutoff:3.500A) Processing helix chain 'B' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY B 732 " --> pdb=" O SER B 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN B 741 " --> pdb=" O LEU B 737 " (cutoff:3.500A) Processing helix chain 'B' and resid 754 through 767 removed outlier: 3.944A pdb=" N HIS B 767 " --> pdb=" O GLU B 763 " (cutoff:3.500A) Processing helix chain 'B' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP B 789 " --> pdb=" O GLU B 785 " (cutoff:3.500A) Processing helix chain 'B' and resid 811 through 825 removed outlier: 3.502A pdb=" N VAL B 820 " --> pdb=" O ARG B 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY B 821 " --> pdb=" O LEU B 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS B 824 " --> pdb=" O VAL B 820 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU B 825 " --> pdb=" O GLY B 821 " (cutoff:3.500A) Processing helix chain 'B' and resid 840 through 854 removed outlier: 3.828A pdb=" N CYS B 844 " --> pdb=" O THR B 840 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN B 845 " --> pdb=" O SER B 841 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ASP B 846 " --> pdb=" O ALA B 842 " (cutoff:3.500A) Processing helix chain 'B' and resid 868 through 880 removed outlier: 3.724A pdb=" N LYS B 878 " --> pdb=" O ILE B 874 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS B 901 " --> pdb=" O THR B 897 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER B 902 " --> pdb=" O SER B 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA B 903 " --> pdb=" O VAL B 899 " (cutoff:3.500A) Processing helix chain 'B' and resid 925 through 939 removed outlier: 3.627A pdb=" N GLY B 935 " --> pdb=" O LEU B 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS B 938 " --> pdb=" O GLU B 934 " (cutoff:3.500A) Proline residue: B 939 - end of helix Processing helix chain 'B' and resid 954 through 968 removed outlier: 4.519A pdb=" N CYS B 958 " --> pdb=" O THR B 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP B 959 " --> pdb=" O SER B 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP B 960 " --> pdb=" O HIS B 956 " (cutoff:3.500A) Processing helix chain 'B' and resid 982 through 995 removed outlier: 4.254A pdb=" N GLN B 995 " --> pdb=" O GLU B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1011 through 1026 Proline residue: B1026 - end of helix Processing helix chain 'C' and resid 135 through 149 removed outlier: 4.100A pdb=" N GLN C 149 " --> pdb=" O ARG C 145 " (cutoff:3.500A) Processing helix chain 'C' and resid 163 through 168 Processing helix chain 'C' and resid 179 through 193 Processing helix chain 'C' and resid 231 through 246 Processing helix chain 'C' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL C 264 " --> pdb=" O HIS C 260 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N SER C 265 " --> pdb=" O CYS C 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 260 through 265' Processing helix chain 'C' and resid 271 through 281 removed outlier: 4.151A pdb=" N CYS C 279 " --> pdb=" O LEU C 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS C 280 " --> pdb=" O ILE C 276 " (cutoff:3.500A) Proline residue: C 281 - end of helix Processing helix chain 'C' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG C 292 " --> pdb=" O HIS C 288 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS C 293 " --> pdb=" O LYS C 289 " (cutoff:3.500A) Proline residue: C 294 - end of helix Processing helix chain 'C' and resid 303 through 312 removed outlier: 4.369A pdb=" N LEU C 307 " --> pdb=" O GLY C 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN C 308 " --> pdb=" O PHE C 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY C 309 " --> pdb=" O ASP C 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA C 310 " --> pdb=" O GLU C 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP C 312 " --> pdb=" O GLN C 308 " (cutoff:3.500A) Processing helix chain 'C' and resid 327 through 338 removed outlier: 5.581A pdb=" N LEU C 331 " --> pdb=" O ARG C 327 " (cutoff:3.500A) Processing helix chain 'C' and resid 354 through 362 removed outlier: 4.468A pdb=" N LEU C 358 " --> pdb=" O ALA C 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS C 360 " --> pdb=" O GLU C 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU C 361 " --> pdb=" O LYS C 357 " (cutoff:3.500A) Processing helix chain 'C' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG C 378 " --> pdb=" O SER C 374 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LYS C 379 " --> pdb=" O GLU C 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE C 383 " --> pdb=" O LYS C 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER C 387 " --> pdb=" O PHE C 383 " (cutoff:3.500A) Processing helix chain 'C' and resid 388 through 403 removed outlier: 4.064A pdb=" N ALA C 394 " --> pdb=" O ALA C 390 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE C 399 " --> pdb=" O ALA C 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN C 402 " --> pdb=" O LEU C 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU C 403 " --> pdb=" O ILE C 399 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET C 408 " --> pdb=" O VAL C 404 " (cutoff:3.500A) removed outlier: 4.431A pdb=" N PHE C 410 " --> pdb=" O PHE C 406 " (cutoff:3.500A) Processing helix chain 'C' and resid 411 through 429 removed outlier: 3.739A pdb=" N VAL C 418 " --> pdb=" O VAL C 414 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY C 421 " --> pdb=" O ILE C 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN C 425 " --> pdb=" O GLY C 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY C 429 " --> pdb=" O GLN C 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL C 442 " --> pdb=" O THR C 438 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR C 443 " --> pdb=" O THR C 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN C 452 " --> pdb=" O SER C 448 " (cutoff:3.500A) Processing helix chain 'C' and resid 458 through 480 Processing helix chain 'C' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY C 493 " --> pdb=" O LEU C 489 " (cutoff:3.500A) Processing helix chain 'C' and resid 522 through 536 Processing helix chain 'C' and resid 557 through 567 removed outlier: 4.298A pdb=" N LEU C 562 " --> pdb=" O VAL C 558 " (cutoff:3.500A) Processing helix chain 'C' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL C 576 " --> pdb=" O TYR C 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN C 585 " --> pdb=" O PHE C 581 " (cutoff:3.500A) Processing helix chain 'C' and resid 586 through 597 Processing helix chain 'C' and resid 601 through 619 removed outlier: 5.047A pdb=" N ARG C 605 " --> pdb=" O SER C 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU C 606 " --> pdb=" O GLN C 602 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS C 619 " --> pdb=" O LYS C 615 " (cutoff:3.500A) Processing helix chain 'C' and resid 626 through 638 Processing helix chain 'C' and resid 639 through 648 removed outlier: 3.801A pdb=" N ASP C 648 " --> pdb=" O GLN C 644 " (cutoff:3.500A) Processing helix chain 'C' and resid 659 through 674 removed outlier: 5.219A pdb=" N HIS C 674 " --> pdb=" O ILE C 670 " (cutoff:3.500A) Processing helix chain 'C' and resid 728 through 741 removed outlier: 3.833A pdb=" N GLY C 732 " --> pdb=" O SER C 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN C 741 " --> pdb=" O LEU C 737 " (cutoff:3.500A) Processing helix chain 'C' and resid 754 through 767 removed outlier: 3.944A pdb=" N HIS C 767 " --> pdb=" O GLU C 763 " (cutoff:3.500A) Processing helix chain 'C' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP C 789 " --> pdb=" O GLU C 785 " (cutoff:3.500A) Processing helix chain 'C' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL C 820 " --> pdb=" O ARG C 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY C 821 " --> pdb=" O LEU C 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS C 824 " --> pdb=" O VAL C 820 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU C 825 " --> pdb=" O GLY C 821 " (cutoff:3.500A) Processing helix chain 'C' and resid 840 through 854 removed outlier: 3.827A pdb=" N CYS C 844 " --> pdb=" O THR C 840 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN C 845 " --> pdb=" O SER C 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP C 846 " --> pdb=" O ALA C 842 " (cutoff:3.500A) Processing helix chain 'C' and resid 868 through 880 removed outlier: 3.725A pdb=" N LYS C 878 " --> pdb=" O ILE C 874 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 911 removed outlier: 3.723A pdb=" N CYS C 901 " --> pdb=" O THR C 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER C 902 " --> pdb=" O SER C 898 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA C 903 " --> pdb=" O VAL C 899 " (cutoff:3.500A) Processing helix chain 'C' and resid 925 through 939 removed outlier: 3.628A pdb=" N GLY C 935 " --> pdb=" O LEU C 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS C 938 " --> pdb=" O GLU C 934 " (cutoff:3.500A) Proline residue: C 939 - end of helix Processing helix chain 'C' and resid 954 through 968 removed outlier: 4.519A pdb=" N CYS C 958 " --> pdb=" O THR C 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP C 959 " --> pdb=" O SER C 955 " (cutoff:3.500A) removed outlier: 4.393A pdb=" N ASP C 960 " --> pdb=" O HIS C 956 " (cutoff:3.500A) Processing helix chain 'C' and resid 982 through 995 removed outlier: 4.255A pdb=" N GLN C 995 " --> pdb=" O GLU C 991 " (cutoff:3.500A) Processing helix chain 'C' and resid 1011 through 1026 Proline residue: C1026 - end of helix Processing helix chain 'D' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN D 149 " --> pdb=" O ARG D 145 " (cutoff:3.500A) Processing helix chain 'D' and resid 163 through 168 Processing helix chain 'D' and resid 179 through 193 Processing helix chain 'D' and resid 231 through 246 Processing helix chain 'D' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL D 264 " --> pdb=" O HIS D 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER D 265 " --> pdb=" O CYS D 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 260 through 265' Processing helix chain 'D' and resid 271 through 281 removed outlier: 4.150A pdb=" N CYS D 279 " --> pdb=" O LEU D 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS D 280 " --> pdb=" O ILE D 276 " (cutoff:3.500A) Proline residue: D 281 - end of helix Processing helix chain 'D' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG D 292 " --> pdb=" O HIS D 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS D 293 " --> pdb=" O LYS D 289 " (cutoff:3.500A) Proline residue: D 294 - end of helix Processing helix chain 'D' and resid 303 through 312 removed outlier: 4.369A pdb=" N LEU D 307 " --> pdb=" O GLY D 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN D 308 " --> pdb=" O PHE D 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY D 309 " --> pdb=" O ASP D 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA D 310 " --> pdb=" O GLU D 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP D 312 " --> pdb=" O GLN D 308 " (cutoff:3.500A) Processing helix chain 'D' and resid 327 through 338 removed outlier: 5.581A pdb=" N LEU D 331 " --> pdb=" O ARG D 327 " (cutoff:3.500A) Processing helix chain 'D' and resid 354 through 362 removed outlier: 4.468A pdb=" N LEU D 358 " --> pdb=" O ALA D 354 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N HIS D 360 " --> pdb=" O GLU D 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU D 361 " --> pdb=" O LYS D 357 " (cutoff:3.500A) Processing helix chain 'D' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG D 378 " --> pdb=" O SER D 374 " (cutoff:3.500A) removed outlier: 4.319A pdb=" N LYS D 379 " --> pdb=" O GLU D 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE D 383 " --> pdb=" O LYS D 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER D 387 " --> pdb=" O PHE D 383 " (cutoff:3.500A) Processing helix chain 'D' and resid 388 through 403 removed outlier: 4.064A pdb=" N ALA D 394 " --> pdb=" O ALA D 390 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE D 399 " --> pdb=" O ALA D 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN D 402 " --> pdb=" O LEU D 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU D 403 " --> pdb=" O ILE D 399 " (cutoff:3.500A) Processing helix chain 'D' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET D 408 " --> pdb=" O VAL D 404 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N PHE D 410 " --> pdb=" O PHE D 406 " (cutoff:3.500A) Processing helix chain 'D' and resid 411 through 429 removed outlier: 3.739A pdb=" N VAL D 418 " --> pdb=" O VAL D 414 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N GLY D 421 " --> pdb=" O ILE D 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN D 425 " --> pdb=" O GLY D 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY D 429 " --> pdb=" O GLN D 425 " (cutoff:3.500A) Processing helix chain 'D' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL D 442 " --> pdb=" O THR D 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR D 443 " --> pdb=" O THR D 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN D 452 " --> pdb=" O SER D 448 " (cutoff:3.500A) Processing helix chain 'D' and resid 458 through 480 Processing helix chain 'D' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY D 493 " --> pdb=" O LEU D 489 " (cutoff:3.500A) Processing helix chain 'D' and resid 522 through 536 Processing helix chain 'D' and resid 557 through 567 Processing helix chain 'D' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL D 576 " --> pdb=" O TYR D 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN D 585 " --> pdb=" O PHE D 581 " (cutoff:3.500A) Processing helix chain 'D' and resid 586 through 597 Processing helix chain 'D' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG D 605 " --> pdb=" O SER D 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU D 606 " --> pdb=" O GLN D 602 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS D 619 " --> pdb=" O LYS D 615 " (cutoff:3.500A) Processing helix chain 'D' and resid 626 through 638 Processing helix chain 'D' and resid 639 through 648 removed outlier: 3.800A pdb=" N ASP D 648 " --> pdb=" O GLN D 644 " (cutoff:3.500A) Processing helix chain 'D' and resid 659 through 674 removed outlier: 5.220A pdb=" N HIS D 674 " --> pdb=" O ILE D 670 " (cutoff:3.500A) Processing helix chain 'D' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY D 732 " --> pdb=" O SER D 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN D 741 " --> pdb=" O LEU D 737 " (cutoff:3.500A) Processing helix chain 'D' and resid 754 through 767 removed outlier: 3.945A pdb=" N HIS D 767 " --> pdb=" O GLU D 763 " (cutoff:3.500A) Processing helix chain 'D' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP D 789 " --> pdb=" O GLU D 785 " (cutoff:3.500A) Processing helix chain 'D' and resid 811 through 825 removed outlier: 3.502A pdb=" N VAL D 820 " --> pdb=" O ARG D 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY D 821 " --> pdb=" O LEU D 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS D 824 " --> pdb=" O VAL D 820 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LEU D 825 " --> pdb=" O GLY D 821 " (cutoff:3.500A) Processing helix chain 'D' and resid 840 through 854 removed outlier: 3.826A pdb=" N CYS D 844 " --> pdb=" O THR D 840 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN D 845 " --> pdb=" O SER D 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP D 846 " --> pdb=" O ALA D 842 " (cutoff:3.500A) Processing helix chain 'D' and resid 868 through 880 removed outlier: 3.724A pdb=" N LYS D 878 " --> pdb=" O ILE D 874 " (cutoff:3.500A) Processing helix chain 'D' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS D 901 " --> pdb=" O THR D 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER D 902 " --> pdb=" O SER D 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA D 903 " --> pdb=" O VAL D 899 " (cutoff:3.500A) Processing helix chain 'D' and resid 925 through 939 removed outlier: 3.627A pdb=" N GLY D 935 " --> pdb=" O LEU D 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS D 938 " --> pdb=" O GLU D 934 " (cutoff:3.500A) Proline residue: D 939 - end of helix Processing helix chain 'D' and resid 954 through 968 removed outlier: 4.519A pdb=" N CYS D 958 " --> pdb=" O THR D 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP D 959 " --> pdb=" O SER D 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP D 960 " --> pdb=" O HIS D 956 " (cutoff:3.500A) Processing helix chain 'D' and resid 982 through 995 removed outlier: 4.254A pdb=" N GLN D 995 " --> pdb=" O GLU D 991 " (cutoff:3.500A) Processing helix chain 'D' and resid 1011 through 1026 Proline residue: D1026 - end of helix Processing helix chain 'E' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN E 149 " --> pdb=" O ARG E 145 " (cutoff:3.500A) Processing helix chain 'E' and resid 163 through 168 Processing helix chain 'E' and resid 179 through 193 Processing helix chain 'E' and resid 231 through 246 Processing helix chain 'E' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL E 264 " --> pdb=" O HIS E 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER E 265 " --> pdb=" O CYS E 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 260 through 265' Processing helix chain 'E' and resid 271 through 281 removed outlier: 4.150A pdb=" N CYS E 279 " --> pdb=" O LEU E 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS E 280 " --> pdb=" O ILE E 276 " (cutoff:3.500A) Proline residue: E 281 - end of helix Processing helix chain 'E' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG E 292 " --> pdb=" O HIS E 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS E 293 " --> pdb=" O LYS E 289 " (cutoff:3.500A) Proline residue: E 294 - end of helix Processing helix chain 'E' and resid 303 through 312 removed outlier: 4.368A pdb=" N LEU E 307 " --> pdb=" O GLY E 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN E 308 " --> pdb=" O PHE E 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY E 309 " --> pdb=" O ASP E 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA E 310 " --> pdb=" O GLU E 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP E 312 " --> pdb=" O GLN E 308 " (cutoff:3.500A) Processing helix chain 'E' and resid 327 through 338 removed outlier: 5.581A pdb=" N LEU E 331 " --> pdb=" O ARG E 327 " (cutoff:3.500A) Processing helix chain 'E' and resid 354 through 362 removed outlier: 4.469A pdb=" N LEU E 358 " --> pdb=" O ALA E 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS E 360 " --> pdb=" O GLU E 356 " (cutoff:3.500A) removed outlier: 4.453A pdb=" N LEU E 361 " --> pdb=" O LYS E 357 " (cutoff:3.500A) Processing helix chain 'E' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG E 378 " --> pdb=" O SER E 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS E 379 " --> pdb=" O GLU E 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE E 383 " --> pdb=" O LYS E 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER E 387 " --> pdb=" O PHE E 383 " (cutoff:3.500A) Processing helix chain 'E' and resid 388 through 403 removed outlier: 4.064A pdb=" N ALA E 394 " --> pdb=" O ALA E 390 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE E 399 " --> pdb=" O ALA E 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN E 402 " --> pdb=" O LEU E 398 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLU E 403 " --> pdb=" O ILE E 399 " (cutoff:3.500A) Processing helix chain 'E' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET E 408 " --> pdb=" O VAL E 404 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N PHE E 410 " --> pdb=" O PHE E 406 " (cutoff:3.500A) Processing helix chain 'E' and resid 411 through 429 removed outlier: 3.738A pdb=" N VAL E 418 " --> pdb=" O VAL E 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY E 421 " --> pdb=" O ILE E 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN E 425 " --> pdb=" O GLY E 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY E 429 " --> pdb=" O GLN E 425 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL E 442 " --> pdb=" O THR E 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR E 443 " --> pdb=" O THR E 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN E 452 " --> pdb=" O SER E 448 " (cutoff:3.500A) Processing helix chain 'E' and resid 458 through 480 Processing helix chain 'E' and resid 485 through 493 removed outlier: 4.650A pdb=" N GLY E 493 " --> pdb=" O LEU E 489 " (cutoff:3.500A) Processing helix chain 'E' and resid 522 through 536 Processing helix chain 'E' and resid 557 through 567 Processing helix chain 'E' and resid 572 through 585 removed outlier: 5.684A pdb=" N VAL E 576 " --> pdb=" O TYR E 572 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N ASN E 585 " --> pdb=" O PHE E 581 " (cutoff:3.500A) Processing helix chain 'E' and resid 586 through 597 Processing helix chain 'E' and resid 601 through 619 removed outlier: 5.047A pdb=" N ARG E 605 " --> pdb=" O SER E 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU E 606 " --> pdb=" O GLN E 602 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS E 619 " --> pdb=" O LYS E 615 " (cutoff:3.500A) Processing helix chain 'E' and resid 626 through 638 Processing helix chain 'E' and resid 639 through 648 removed outlier: 3.801A pdb=" N ASP E 648 " --> pdb=" O GLN E 644 " (cutoff:3.500A) Processing helix chain 'E' and resid 659 through 674 removed outlier: 5.219A pdb=" N HIS E 674 " --> pdb=" O ILE E 670 " (cutoff:3.500A) Processing helix chain 'E' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY E 732 " --> pdb=" O SER E 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN E 741 " --> pdb=" O LEU E 737 " (cutoff:3.500A) Processing helix chain 'E' and resid 754 through 767 removed outlier: 3.944A pdb=" N HIS E 767 " --> pdb=" O GLU E 763 " (cutoff:3.500A) Processing helix chain 'E' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP E 789 " --> pdb=" O GLU E 785 " (cutoff:3.500A) Processing helix chain 'E' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL E 820 " --> pdb=" O ARG E 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY E 821 " --> pdb=" O LEU E 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS E 824 " --> pdb=" O VAL E 820 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU E 825 " --> pdb=" O GLY E 821 " (cutoff:3.500A) Processing helix chain 'E' and resid 840 through 854 removed outlier: 3.827A pdb=" N CYS E 844 " --> pdb=" O THR E 840 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN E 845 " --> pdb=" O SER E 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP E 846 " --> pdb=" O ALA E 842 " (cutoff:3.500A) Processing helix chain 'E' and resid 868 through 880 removed outlier: 3.725A pdb=" N LYS E 878 " --> pdb=" O ILE E 874 " (cutoff:3.500A) Processing helix chain 'E' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS E 901 " --> pdb=" O THR E 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER E 902 " --> pdb=" O SER E 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA E 903 " --> pdb=" O VAL E 899 " (cutoff:3.500A) Processing helix chain 'E' and resid 925 through 939 removed outlier: 3.628A pdb=" N GLY E 935 " --> pdb=" O LEU E 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS E 938 " --> pdb=" O GLU E 934 " (cutoff:3.500A) Proline residue: E 939 - end of helix Processing helix chain 'E' and resid 954 through 968 removed outlier: 4.519A pdb=" N CYS E 958 " --> pdb=" O THR E 954 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N TRP E 959 " --> pdb=" O SER E 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP E 960 " --> pdb=" O HIS E 956 " (cutoff:3.500A) Processing helix chain 'E' and resid 982 through 995 removed outlier: 4.254A pdb=" N GLN E 995 " --> pdb=" O GLU E 991 " (cutoff:3.500A) Processing helix chain 'E' and resid 1011 through 1026 Proline residue: E1026 - end of helix Processing helix chain 'F' and resid 135 through 149 removed outlier: 4.100A pdb=" N GLN F 149 " --> pdb=" O ARG F 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 163 through 168 Processing helix chain 'F' and resid 179 through 193 Processing helix chain 'F' and resid 231 through 246 Processing helix chain 'F' and resid 260 through 265 removed outlier: 3.638A pdb=" N VAL F 264 " --> pdb=" O HIS F 260 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N SER F 265 " --> pdb=" O CYS F 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 260 through 265' Processing helix chain 'F' and resid 271 through 281 removed outlier: 4.150A pdb=" N CYS F 279 " --> pdb=" O LEU F 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS F 280 " --> pdb=" O ILE F 276 " (cutoff:3.500A) Proline residue: F 281 - end of helix Processing helix chain 'F' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG F 292 " --> pdb=" O HIS F 288 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS F 293 " --> pdb=" O LYS F 289 " (cutoff:3.500A) Proline residue: F 294 - end of helix Processing helix chain 'F' and resid 303 through 312 removed outlier: 4.368A pdb=" N LEU F 307 " --> pdb=" O GLY F 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN F 308 " --> pdb=" O PHE F 304 " (cutoff:3.500A) removed outlier: 5.526A pdb=" N GLY F 309 " --> pdb=" O ASP F 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA F 310 " --> pdb=" O GLU F 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP F 312 " --> pdb=" O GLN F 308 " (cutoff:3.500A) Processing helix chain 'F' and resid 327 through 338 removed outlier: 5.581A pdb=" N LEU F 331 " --> pdb=" O ARG F 327 " (cutoff:3.500A) Processing helix chain 'F' and resid 354 through 362 removed outlier: 4.468A pdb=" N LEU F 358 " --> pdb=" O ALA F 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS F 360 " --> pdb=" O GLU F 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU F 361 " --> pdb=" O LYS F 357 " (cutoff:3.500A) Processing helix chain 'F' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG F 378 " --> pdb=" O SER F 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS F 379 " --> pdb=" O GLU F 375 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N PHE F 383 " --> pdb=" O LYS F 379 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N SER F 387 " --> pdb=" O PHE F 383 " (cutoff:3.500A) Processing helix chain 'F' and resid 388 through 403 removed outlier: 4.064A pdb=" N ALA F 394 " --> pdb=" O ALA F 390 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE F 399 " --> pdb=" O ALA F 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN F 402 " --> pdb=" O LEU F 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU F 403 " --> pdb=" O ILE F 399 " (cutoff:3.500A) Processing helix chain 'F' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET F 408 " --> pdb=" O VAL F 404 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N PHE F 410 " --> pdb=" O PHE F 406 " (cutoff:3.500A) Processing helix chain 'F' and resid 411 through 429 removed outlier: 3.739A pdb=" N VAL F 418 " --> pdb=" O VAL F 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY F 421 " --> pdb=" O ILE F 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN F 425 " --> pdb=" O GLY F 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY F 429 " --> pdb=" O GLN F 425 " (cutoff:3.500A) Processing helix chain 'F' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL F 442 " --> pdb=" O THR F 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR F 443 " --> pdb=" O THR F 439 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLN F 452 " --> pdb=" O SER F 448 " (cutoff:3.500A) Processing helix chain 'F' and resid 458 through 480 Processing helix chain 'F' and resid 485 through 493 removed outlier: 4.650A pdb=" N GLY F 493 " --> pdb=" O LEU F 489 " (cutoff:3.500A) Processing helix chain 'F' and resid 522 through 536 Processing helix chain 'F' and resid 557 through 567 Processing helix chain 'F' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL F 576 " --> pdb=" O TYR F 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN F 585 " --> pdb=" O PHE F 581 " (cutoff:3.500A) Processing helix chain 'F' and resid 586 through 597 Processing helix chain 'F' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG F 605 " --> pdb=" O SER F 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU F 606 " --> pdb=" O GLN F 602 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS F 619 " --> pdb=" O LYS F 615 " (cutoff:3.500A) Processing helix chain 'F' and resid 626 through 638 Processing helix chain 'F' and resid 639 through 648 removed outlier: 3.800A pdb=" N ASP F 648 " --> pdb=" O GLN F 644 " (cutoff:3.500A) Processing helix chain 'F' and resid 659 through 674 removed outlier: 5.219A pdb=" N HIS F 674 " --> pdb=" O ILE F 670 " (cutoff:3.500A) Processing helix chain 'F' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY F 732 " --> pdb=" O SER F 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN F 741 " --> pdb=" O LEU F 737 " (cutoff:3.500A) Processing helix chain 'F' and resid 754 through 767 removed outlier: 3.944A pdb=" N HIS F 767 " --> pdb=" O GLU F 763 " (cutoff:3.500A) Processing helix chain 'F' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP F 789 " --> pdb=" O GLU F 785 " (cutoff:3.500A) Processing helix chain 'F' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL F 820 " --> pdb=" O ARG F 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY F 821 " --> pdb=" O LEU F 817 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N HIS F 824 " --> pdb=" O VAL F 820 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU F 825 " --> pdb=" O GLY F 821 " (cutoff:3.500A) Processing helix chain 'F' and resid 840 through 854 removed outlier: 3.826A pdb=" N CYS F 844 " --> pdb=" O THR F 840 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN F 845 " --> pdb=" O SER F 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP F 846 " --> pdb=" O ALA F 842 " (cutoff:3.500A) Processing helix chain 'F' and resid 868 through 880 removed outlier: 3.725A pdb=" N LYS F 878 " --> pdb=" O ILE F 874 " (cutoff:3.500A) Processing helix chain 'F' and resid 897 through 911 removed outlier: 3.723A pdb=" N CYS F 901 " --> pdb=" O THR F 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER F 902 " --> pdb=" O SER F 898 " (cutoff:3.500A) removed outlier: 4.127A pdb=" N ALA F 903 " --> pdb=" O VAL F 899 " (cutoff:3.500A) Processing helix chain 'F' and resid 925 through 939 removed outlier: 3.627A pdb=" N GLY F 935 " --> pdb=" O LEU F 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS F 938 " --> pdb=" O GLU F 934 " (cutoff:3.500A) Proline residue: F 939 - end of helix Processing helix chain 'F' and resid 954 through 968 removed outlier: 4.520A pdb=" N CYS F 958 " --> pdb=" O THR F 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP F 959 " --> pdb=" O SER F 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP F 960 " --> pdb=" O HIS F 956 " (cutoff:3.500A) Processing helix chain 'F' and resid 982 through 995 removed outlier: 4.255A pdb=" N GLN F 995 " --> pdb=" O GLU F 991 " (cutoff:3.500A) Processing helix chain 'F' and resid 1011 through 1026 Proline residue: F1026 - end of helix Processing helix chain 'G' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN G 149 " --> pdb=" O ARG G 145 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 168 Processing helix chain 'G' and resid 179 through 193 Processing helix chain 'G' and resid 231 through 246 Processing helix chain 'G' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL G 264 " --> pdb=" O HIS G 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER G 265 " --> pdb=" O CYS G 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 260 through 265' Processing helix chain 'G' and resid 271 through 281 removed outlier: 4.151A pdb=" N CYS G 279 " --> pdb=" O LEU G 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS G 280 " --> pdb=" O ILE G 276 " (cutoff:3.500A) Proline residue: G 281 - end of helix Processing helix chain 'G' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG G 292 " --> pdb=" O HIS G 288 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N LYS G 293 " --> pdb=" O LYS G 289 " (cutoff:3.500A) Proline residue: G 294 - end of helix Processing helix chain 'G' and resid 303 through 312 removed outlier: 4.368A pdb=" N LEU G 307 " --> pdb=" O GLY G 303 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN G 308 " --> pdb=" O PHE G 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY G 309 " --> pdb=" O ASP G 305 " (cutoff:3.500A) removed outlier: 5.814A pdb=" N ALA G 310 " --> pdb=" O GLU G 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP G 312 " --> pdb=" O GLN G 308 " (cutoff:3.500A) Processing helix chain 'G' and resid 327 through 338 removed outlier: 5.580A pdb=" N LEU G 331 " --> pdb=" O ARG G 327 " (cutoff:3.500A) Processing helix chain 'G' and resid 354 through 362 removed outlier: 4.469A pdb=" N LEU G 358 " --> pdb=" O ALA G 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS G 360 " --> pdb=" O GLU G 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU G 361 " --> pdb=" O LYS G 357 " (cutoff:3.500A) Processing helix chain 'G' and resid 374 through 387 removed outlier: 6.084A pdb=" N ARG G 378 " --> pdb=" O SER G 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS G 379 " --> pdb=" O GLU G 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE G 383 " --> pdb=" O LYS G 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER G 387 " --> pdb=" O PHE G 383 " (cutoff:3.500A) Processing helix chain 'G' and resid 388 through 403 removed outlier: 4.063A pdb=" N ALA G 394 " --> pdb=" O ALA G 390 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE G 399 " --> pdb=" O ALA G 395 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ASN G 402 " --> pdb=" O LEU G 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU G 403 " --> pdb=" O ILE G 399 " (cutoff:3.500A) Processing helix chain 'G' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET G 408 " --> pdb=" O VAL G 404 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N PHE G 410 " --> pdb=" O PHE G 406 " (cutoff:3.500A) Processing helix chain 'G' and resid 411 through 429 removed outlier: 3.738A pdb=" N VAL G 418 " --> pdb=" O VAL G 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY G 421 " --> pdb=" O ILE G 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN G 425 " --> pdb=" O GLY G 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY G 429 " --> pdb=" O GLN G 425 " (cutoff:3.500A) Processing helix chain 'G' and resid 438 through 452 removed outlier: 3.932A pdb=" N VAL G 442 " --> pdb=" O THR G 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR G 443 " --> pdb=" O THR G 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN G 452 " --> pdb=" O SER G 448 " (cutoff:3.500A) Processing helix chain 'G' and resid 458 through 480 Processing helix chain 'G' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY G 493 " --> pdb=" O LEU G 489 " (cutoff:3.500A) Processing helix chain 'G' and resid 522 through 536 Processing helix chain 'G' and resid 557 through 567 Processing helix chain 'G' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL G 576 " --> pdb=" O TYR G 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN G 585 " --> pdb=" O PHE G 581 " (cutoff:3.500A) Processing helix chain 'G' and resid 586 through 597 Processing helix chain 'G' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG G 605 " --> pdb=" O SER G 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU G 606 " --> pdb=" O GLN G 602 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS G 619 " --> pdb=" O LYS G 615 " (cutoff:3.500A) Processing helix chain 'G' and resid 626 through 638 Processing helix chain 'G' and resid 639 through 648 removed outlier: 3.801A pdb=" N ASP G 648 " --> pdb=" O GLN G 644 " (cutoff:3.500A) Processing helix chain 'G' and resid 659 through 674 removed outlier: 5.220A pdb=" N HIS G 674 " --> pdb=" O ILE G 670 " (cutoff:3.500A) Processing helix chain 'G' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY G 732 " --> pdb=" O SER G 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN G 741 " --> pdb=" O LEU G 737 " (cutoff:3.500A) Processing helix chain 'G' and resid 754 through 767 removed outlier: 3.945A pdb=" N HIS G 767 " --> pdb=" O GLU G 763 " (cutoff:3.500A) Processing helix chain 'G' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP G 789 " --> pdb=" O GLU G 785 " (cutoff:3.500A) Processing helix chain 'G' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL G 820 " --> pdb=" O ARG G 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY G 821 " --> pdb=" O LEU G 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS G 824 " --> pdb=" O VAL G 820 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N LEU G 825 " --> pdb=" O GLY G 821 " (cutoff:3.500A) Processing helix chain 'G' and resid 840 through 854 removed outlier: 3.827A pdb=" N CYS G 844 " --> pdb=" O THR G 840 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN G 845 " --> pdb=" O SER G 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP G 846 " --> pdb=" O ALA G 842 " (cutoff:3.500A) Processing helix chain 'G' and resid 868 through 880 removed outlier: 3.724A pdb=" N LYS G 878 " --> pdb=" O ILE G 874 " (cutoff:3.500A) Processing helix chain 'G' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS G 901 " --> pdb=" O THR G 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER G 902 " --> pdb=" O SER G 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA G 903 " --> pdb=" O VAL G 899 " (cutoff:3.500A) Processing helix chain 'G' and resid 925 through 939 removed outlier: 3.628A pdb=" N GLY G 935 " --> pdb=" O LEU G 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS G 938 " --> pdb=" O GLU G 934 " (cutoff:3.500A) Proline residue: G 939 - end of helix Processing helix chain 'G' and resid 954 through 968 removed outlier: 4.519A pdb=" N CYS G 958 " --> pdb=" O THR G 954 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N TRP G 959 " --> pdb=" O SER G 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP G 960 " --> pdb=" O HIS G 956 " (cutoff:3.500A) Processing helix chain 'G' and resid 982 through 995 removed outlier: 4.255A pdb=" N GLN G 995 " --> pdb=" O GLU G 991 " (cutoff:3.500A) Processing helix chain 'G' and resid 1011 through 1026 Proline residue: G1026 - end of helix Processing helix chain 'H' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN H 149 " --> pdb=" O ARG H 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 163 through 168 Processing helix chain 'H' and resid 179 through 193 Processing helix chain 'H' and resid 231 through 246 Processing helix chain 'H' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL H 264 " --> pdb=" O HIS H 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER H 265 " --> pdb=" O CYS H 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 260 through 265' Processing helix chain 'H' and resid 271 through 281 removed outlier: 4.151A pdb=" N CYS H 279 " --> pdb=" O LEU H 275 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N CYS H 280 " --> pdb=" O ILE H 276 " (cutoff:3.500A) Proline residue: H 281 - end of helix Processing helix chain 'H' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG H 292 " --> pdb=" O HIS H 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS H 293 " --> pdb=" O LYS H 289 " (cutoff:3.500A) Proline residue: H 294 - end of helix Processing helix chain 'H' and resid 303 through 312 removed outlier: 4.368A pdb=" N LEU H 307 " --> pdb=" O GLY H 303 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN H 308 " --> pdb=" O PHE H 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY H 309 " --> pdb=" O ASP H 305 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N ALA H 310 " --> pdb=" O GLU H 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP H 312 " --> pdb=" O GLN H 308 " (cutoff:3.500A) Processing helix chain 'H' and resid 327 through 338 removed outlier: 5.581A pdb=" N LEU H 331 " --> pdb=" O ARG H 327 " (cutoff:3.500A) Processing helix chain 'H' and resid 354 through 362 removed outlier: 4.469A pdb=" N LEU H 358 " --> pdb=" O ALA H 354 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N HIS H 360 " --> pdb=" O GLU H 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU H 361 " --> pdb=" O LYS H 357 " (cutoff:3.500A) Processing helix chain 'H' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG H 378 " --> pdb=" O SER H 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS H 379 " --> pdb=" O GLU H 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE H 383 " --> pdb=" O LYS H 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER H 387 " --> pdb=" O PHE H 383 " (cutoff:3.500A) Processing helix chain 'H' and resid 388 through 403 removed outlier: 4.063A pdb=" N ALA H 394 " --> pdb=" O ALA H 390 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE H 399 " --> pdb=" O ALA H 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN H 402 " --> pdb=" O LEU H 398 " (cutoff:3.500A) removed outlier: 4.551A pdb=" N GLU H 403 " --> pdb=" O ILE H 399 " (cutoff:3.500A) Processing helix chain 'H' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET H 408 " --> pdb=" O VAL H 404 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N PHE H 410 " --> pdb=" O PHE H 406 " (cutoff:3.500A) Processing helix chain 'H' and resid 411 through 429 removed outlier: 3.738A pdb=" N VAL H 418 " --> pdb=" O VAL H 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY H 421 " --> pdb=" O ILE H 417 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN H 425 " --> pdb=" O GLY H 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY H 429 " --> pdb=" O GLN H 425 " (cutoff:3.500A) Processing helix chain 'H' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL H 442 " --> pdb=" O THR H 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR H 443 " --> pdb=" O THR H 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN H 452 " --> pdb=" O SER H 448 " (cutoff:3.500A) Processing helix chain 'H' and resid 458 through 480 Processing helix chain 'H' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY H 493 " --> pdb=" O LEU H 489 " (cutoff:3.500A) Processing helix chain 'H' and resid 522 through 536 Processing helix chain 'H' and resid 557 through 567 Processing helix chain 'H' and resid 572 through 585 removed outlier: 5.684A pdb=" N VAL H 576 " --> pdb=" O TYR H 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN H 585 " --> pdb=" O PHE H 581 " (cutoff:3.500A) Processing helix chain 'H' and resid 586 through 597 Processing helix chain 'H' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG H 605 " --> pdb=" O SER H 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU H 606 " --> pdb=" O GLN H 602 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS H 619 " --> pdb=" O LYS H 615 " (cutoff:3.500A) Processing helix chain 'H' and resid 626 through 638 Processing helix chain 'H' and resid 639 through 648 removed outlier: 3.800A pdb=" N ASP H 648 " --> pdb=" O GLN H 644 " (cutoff:3.500A) Processing helix chain 'H' and resid 659 through 674 removed outlier: 5.219A pdb=" N HIS H 674 " --> pdb=" O ILE H 670 " (cutoff:3.500A) Processing helix chain 'H' and resid 728 through 741 removed outlier: 3.833A pdb=" N GLY H 732 " --> pdb=" O SER H 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN H 741 " --> pdb=" O LEU H 737 " (cutoff:3.500A) Processing helix chain 'H' and resid 754 through 767 removed outlier: 3.945A pdb=" N HIS H 767 " --> pdb=" O GLU H 763 " (cutoff:3.500A) Processing helix chain 'H' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP H 789 " --> pdb=" O GLU H 785 " (cutoff:3.500A) Processing helix chain 'H' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL H 820 " --> pdb=" O ARG H 816 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N GLY H 821 " --> pdb=" O LEU H 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS H 824 " --> pdb=" O VAL H 820 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LEU H 825 " --> pdb=" O GLY H 821 " (cutoff:3.500A) Processing helix chain 'H' and resid 840 through 854 removed outlier: 3.826A pdb=" N CYS H 844 " --> pdb=" O THR H 840 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN H 845 " --> pdb=" O SER H 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP H 846 " --> pdb=" O ALA H 842 " (cutoff:3.500A) Processing helix chain 'H' and resid 868 through 880 removed outlier: 3.724A pdb=" N LYS H 878 " --> pdb=" O ILE H 874 " (cutoff:3.500A) Processing helix chain 'H' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS H 901 " --> pdb=" O THR H 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER H 902 " --> pdb=" O SER H 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA H 903 " --> pdb=" O VAL H 899 " (cutoff:3.500A) Processing helix chain 'H' and resid 925 through 939 removed outlier: 3.627A pdb=" N GLY H 935 " --> pdb=" O LEU H 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS H 938 " --> pdb=" O GLU H 934 " (cutoff:3.500A) Proline residue: H 939 - end of helix Processing helix chain 'H' and resid 954 through 968 removed outlier: 4.520A pdb=" N CYS H 958 " --> pdb=" O THR H 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP H 959 " --> pdb=" O SER H 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP H 960 " --> pdb=" O HIS H 956 " (cutoff:3.500A) Processing helix chain 'H' and resid 982 through 995 removed outlier: 4.255A pdb=" N GLN H 995 " --> pdb=" O GLU H 991 " (cutoff:3.500A) Processing helix chain 'H' and resid 1011 through 1026 Proline residue: H1026 - end of helix Processing helix chain 'I' and resid 135 through 149 removed outlier: 4.100A pdb=" N GLN I 149 " --> pdb=" O ARG I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 168 Processing helix chain 'I' and resid 179 through 193 Processing helix chain 'I' and resid 231 through 246 Processing helix chain 'I' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL I 264 " --> pdb=" O HIS I 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER I 265 " --> pdb=" O CYS I 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 260 through 265' Processing helix chain 'I' and resid 271 through 281 removed outlier: 4.151A pdb=" N CYS I 279 " --> pdb=" O LEU I 275 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N CYS I 280 " --> pdb=" O ILE I 276 " (cutoff:3.500A) Proline residue: I 281 - end of helix Processing helix chain 'I' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG I 292 " --> pdb=" O HIS I 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS I 293 " --> pdb=" O LYS I 289 " (cutoff:3.500A) Proline residue: I 294 - end of helix Processing helix chain 'I' and resid 303 through 312 removed outlier: 4.369A pdb=" N LEU I 307 " --> pdb=" O GLY I 303 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN I 308 " --> pdb=" O PHE I 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY I 309 " --> pdb=" O ASP I 305 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N ALA I 310 " --> pdb=" O GLU I 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP I 312 " --> pdb=" O GLN I 308 " (cutoff:3.500A) Processing helix chain 'I' and resid 327 through 338 removed outlier: 5.581A pdb=" N LEU I 331 " --> pdb=" O ARG I 327 " (cutoff:3.500A) Processing helix chain 'I' and resid 354 through 362 removed outlier: 4.469A pdb=" N LEU I 358 " --> pdb=" O ALA I 354 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N HIS I 360 " --> pdb=" O GLU I 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU I 361 " --> pdb=" O LYS I 357 " (cutoff:3.500A) Processing helix chain 'I' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG I 378 " --> pdb=" O SER I 374 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N LYS I 379 " --> pdb=" O GLU I 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE I 383 " --> pdb=" O LYS I 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER I 387 " --> pdb=" O PHE I 383 " (cutoff:3.500A) Processing helix chain 'I' and resid 388 through 403 removed outlier: 4.063A pdb=" N ALA I 394 " --> pdb=" O ALA I 390 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ILE I 399 " --> pdb=" O ALA I 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN I 402 " --> pdb=" O LEU I 398 " (cutoff:3.500A) removed outlier: 4.550A pdb=" N GLU I 403 " --> pdb=" O ILE I 399 " (cutoff:3.500A) Processing helix chain 'I' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET I 408 " --> pdb=" O VAL I 404 " (cutoff:3.500A) removed outlier: 4.382A pdb=" N PHE I 410 " --> pdb=" O PHE I 406 " (cutoff:3.500A) Processing helix chain 'I' and resid 411 through 429 removed outlier: 3.739A pdb=" N VAL I 418 " --> pdb=" O VAL I 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY I 421 " --> pdb=" O ILE I 417 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N GLN I 425 " --> pdb=" O GLY I 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY I 429 " --> pdb=" O GLN I 425 " (cutoff:3.500A) Processing helix chain 'I' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL I 442 " --> pdb=" O THR I 438 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR I 443 " --> pdb=" O THR I 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN I 452 " --> pdb=" O SER I 448 " (cutoff:3.500A) Processing helix chain 'I' and resid 458 through 480 Processing helix chain 'I' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY I 493 " --> pdb=" O LEU I 489 " (cutoff:3.500A) Processing helix chain 'I' and resid 522 through 536 Processing helix chain 'I' and resid 557 through 567 Processing helix chain 'I' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL I 576 " --> pdb=" O TYR I 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN I 585 " --> pdb=" O PHE I 581 " (cutoff:3.500A) Processing helix chain 'I' and resid 586 through 597 Processing helix chain 'I' and resid 601 through 619 removed outlier: 5.046A pdb=" N ARG I 605 " --> pdb=" O SER I 601 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N LEU I 606 " --> pdb=" O GLN I 602 " (cutoff:3.500A) removed outlier: 4.531A pdb=" N LYS I 619 " --> pdb=" O LYS I 615 " (cutoff:3.500A) Processing helix chain 'I' and resid 626 through 638 Processing helix chain 'I' and resid 639 through 648 removed outlier: 3.801A pdb=" N ASP I 648 " --> pdb=" O GLN I 644 " (cutoff:3.500A) Processing helix chain 'I' and resid 659 through 674 removed outlier: 5.220A pdb=" N HIS I 674 " --> pdb=" O ILE I 670 " (cutoff:3.500A) Processing helix chain 'I' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY I 732 " --> pdb=" O SER I 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN I 741 " --> pdb=" O LEU I 737 " (cutoff:3.500A) Processing helix chain 'I' and resid 754 through 767 removed outlier: 3.943A pdb=" N HIS I 767 " --> pdb=" O GLU I 763 " (cutoff:3.500A) Processing helix chain 'I' and resid 784 through 797 removed outlier: 3.935A pdb=" N ASP I 789 " --> pdb=" O GLU I 785 " (cutoff:3.500A) Processing helix chain 'I' and resid 811 through 825 removed outlier: 3.501A pdb=" N VAL I 820 " --> pdb=" O ARG I 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY I 821 " --> pdb=" O LEU I 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS I 824 " --> pdb=" O VAL I 820 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LEU I 825 " --> pdb=" O GLY I 821 " (cutoff:3.500A) Processing helix chain 'I' and resid 840 through 854 removed outlier: 3.827A pdb=" N CYS I 844 " --> pdb=" O THR I 840 " (cutoff:3.500A) removed outlier: 4.046A pdb=" N GLN I 845 " --> pdb=" O SER I 841 " (cutoff:3.500A) removed outlier: 4.950A pdb=" N ASP I 846 " --> pdb=" O ALA I 842 " (cutoff:3.500A) Processing helix chain 'I' and resid 868 through 880 removed outlier: 3.725A pdb=" N LYS I 878 " --> pdb=" O ILE I 874 " (cutoff:3.500A) Processing helix chain 'I' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS I 901 " --> pdb=" O THR I 897 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER I 902 " --> pdb=" O SER I 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA I 903 " --> pdb=" O VAL I 899 " (cutoff:3.500A) Processing helix chain 'I' and resid 925 through 939 removed outlier: 3.628A pdb=" N GLY I 935 " --> pdb=" O LEU I 931 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N HIS I 938 " --> pdb=" O GLU I 934 " (cutoff:3.500A) Proline residue: I 939 - end of helix Processing helix chain 'I' and resid 954 through 968 removed outlier: 4.520A pdb=" N CYS I 958 " --> pdb=" O THR I 954 " (cutoff:3.500A) removed outlier: 4.763A pdb=" N TRP I 959 " --> pdb=" O SER I 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP I 960 " --> pdb=" O HIS I 956 " (cutoff:3.500A) Processing helix chain 'I' and resid 982 through 995 removed outlier: 4.255A pdb=" N GLN I 995 " --> pdb=" O GLU I 991 " (cutoff:3.500A) Processing helix chain 'I' and resid 1011 through 1026 Proline residue: I1026 - end of helix Processing helix chain 'J' and resid 135 through 149 removed outlier: 4.099A pdb=" N GLN J 149 " --> pdb=" O ARG J 145 " (cutoff:3.500A) Processing helix chain 'J' and resid 163 through 168 Processing helix chain 'J' and resid 179 through 193 Processing helix chain 'J' and resid 231 through 246 Processing helix chain 'J' and resid 260 through 265 removed outlier: 3.637A pdb=" N VAL J 264 " --> pdb=" O HIS J 260 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N SER J 265 " --> pdb=" O CYS J 261 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 260 through 265' Processing helix chain 'J' and resid 271 through 281 removed outlier: 4.150A pdb=" N CYS J 279 " --> pdb=" O LEU J 275 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N CYS J 280 " --> pdb=" O ILE J 276 " (cutoff:3.500A) Proline residue: J 281 - end of helix Processing helix chain 'J' and resid 286 through 294 removed outlier: 4.562A pdb=" N ARG J 292 " --> pdb=" O HIS J 288 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LYS J 293 " --> pdb=" O LYS J 289 " (cutoff:3.500A) Proline residue: J 294 - end of helix Processing helix chain 'J' and resid 303 through 312 removed outlier: 4.369A pdb=" N LEU J 307 " --> pdb=" O GLY J 303 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLN J 308 " --> pdb=" O PHE J 304 " (cutoff:3.500A) removed outlier: 5.525A pdb=" N GLY J 309 " --> pdb=" O ASP J 305 " (cutoff:3.500A) removed outlier: 5.815A pdb=" N ALA J 310 " --> pdb=" O GLU J 306 " (cutoff:3.500A) removed outlier: 5.183A pdb=" N ASP J 312 " --> pdb=" O GLN J 308 " (cutoff:3.500A) Processing helix chain 'J' and resid 327 through 338 removed outlier: 5.582A pdb=" N LEU J 331 " --> pdb=" O ARG J 327 " (cutoff:3.500A) Processing helix chain 'J' and resid 354 through 362 removed outlier: 4.468A pdb=" N LEU J 358 " --> pdb=" O ALA J 354 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N HIS J 360 " --> pdb=" O GLU J 356 " (cutoff:3.500A) removed outlier: 4.452A pdb=" N LEU J 361 " --> pdb=" O LYS J 357 " (cutoff:3.500A) Processing helix chain 'J' and resid 374 through 387 removed outlier: 6.085A pdb=" N ARG J 378 " --> pdb=" O SER J 374 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N LYS J 379 " --> pdb=" O GLU J 375 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N PHE J 383 " --> pdb=" O LYS J 379 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N SER J 387 " --> pdb=" O PHE J 383 " (cutoff:3.500A) Processing helix chain 'J' and resid 388 through 403 removed outlier: 4.064A pdb=" N ALA J 394 " --> pdb=" O ALA J 390 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE J 399 " --> pdb=" O ALA J 395 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N ASN J 402 " --> pdb=" O LEU J 398 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N GLU J 403 " --> pdb=" O ILE J 399 " (cutoff:3.500A) Processing helix chain 'J' and resid 404 through 410 removed outlier: 3.861A pdb=" N MET J 408 " --> pdb=" O VAL J 404 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N PHE J 410 " --> pdb=" O PHE J 406 " (cutoff:3.500A) Processing helix chain 'J' and resid 411 through 429 removed outlier: 3.738A pdb=" N VAL J 418 " --> pdb=" O VAL J 414 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLY J 421 " --> pdb=" O ILE J 417 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN J 425 " --> pdb=" O GLY J 421 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLY J 429 " --> pdb=" O GLN J 425 " (cutoff:3.500A) Processing helix chain 'J' and resid 438 through 452 removed outlier: 3.931A pdb=" N VAL J 442 " --> pdb=" O THR J 438 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N TYR J 443 " --> pdb=" O THR J 439 " (cutoff:3.500A) removed outlier: 4.151A pdb=" N GLN J 452 " --> pdb=" O SER J 448 " (cutoff:3.500A) Processing helix chain 'J' and resid 458 through 480 Processing helix chain 'J' and resid 485 through 493 removed outlier: 4.649A pdb=" N GLY J 493 " --> pdb=" O LEU J 489 " (cutoff:3.500A) Processing helix chain 'J' and resid 522 through 536 Processing helix chain 'J' and resid 557 through 567 Processing helix chain 'J' and resid 572 through 585 removed outlier: 5.685A pdb=" N VAL J 576 " --> pdb=" O TYR J 572 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASN J 585 " --> pdb=" O PHE J 581 " (cutoff:3.500A) Processing helix chain 'J' and resid 586 through 597 Processing helix chain 'J' and resid 601 through 619 removed outlier: 5.047A pdb=" N ARG J 605 " --> pdb=" O SER J 601 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU J 606 " --> pdb=" O GLN J 602 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N LYS J 619 " --> pdb=" O LYS J 615 " (cutoff:3.500A) Processing helix chain 'J' and resid 626 through 638 Processing helix chain 'J' and resid 639 through 648 removed outlier: 3.800A pdb=" N ASP J 648 " --> pdb=" O GLN J 644 " (cutoff:3.500A) Processing helix chain 'J' and resid 659 through 674 removed outlier: 5.220A pdb=" N HIS J 674 " --> pdb=" O ILE J 670 " (cutoff:3.500A) Processing helix chain 'J' and resid 728 through 741 removed outlier: 3.834A pdb=" N GLY J 732 " --> pdb=" O SER J 728 " (cutoff:3.500A) removed outlier: 5.060A pdb=" N GLN J 741 " --> pdb=" O LEU J 737 " (cutoff:3.500A) Processing helix chain 'J' and resid 754 through 767 removed outlier: 3.943A pdb=" N HIS J 767 " --> pdb=" O GLU J 763 " (cutoff:3.500A) Processing helix chain 'J' and resid 784 through 797 removed outlier: 3.934A pdb=" N ASP J 789 " --> pdb=" O GLU J 785 " (cutoff:3.500A) Processing helix chain 'J' and resid 811 through 825 removed outlier: 3.500A pdb=" N VAL J 820 " --> pdb=" O ARG J 816 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY J 821 " --> pdb=" O LEU J 817 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N HIS J 824 " --> pdb=" O VAL J 820 " (cutoff:3.500A) removed outlier: 5.749A pdb=" N LEU J 825 " --> pdb=" O GLY J 821 " (cutoff:3.500A) Processing helix chain 'J' and resid 840 through 854 removed outlier: 3.827A pdb=" N CYS J 844 " --> pdb=" O THR J 840 " (cutoff:3.500A) removed outlier: 4.045A pdb=" N GLN J 845 " --> pdb=" O SER J 841 " (cutoff:3.500A) removed outlier: 4.949A pdb=" N ASP J 846 " --> pdb=" O ALA J 842 " (cutoff:3.500A) Processing helix chain 'J' and resid 868 through 880 removed outlier: 3.725A pdb=" N LYS J 878 " --> pdb=" O ILE J 874 " (cutoff:3.500A) Processing helix chain 'J' and resid 897 through 911 removed outlier: 3.722A pdb=" N CYS J 901 " --> pdb=" O THR J 897 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER J 902 " --> pdb=" O SER J 898 " (cutoff:3.500A) removed outlier: 4.128A pdb=" N ALA J 903 " --> pdb=" O VAL J 899 " (cutoff:3.500A) Processing helix chain 'J' and resid 925 through 939 removed outlier: 3.627A pdb=" N GLY J 935 " --> pdb=" O LEU J 931 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N HIS J 938 " --> pdb=" O GLU J 934 " (cutoff:3.500A) Proline residue: J 939 - end of helix Processing helix chain 'J' and resid 954 through 968 removed outlier: 4.520A pdb=" N CYS J 958 " --> pdb=" O THR J 954 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N TRP J 959 " --> pdb=" O SER J 955 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N ASP J 960 " --> pdb=" O HIS J 956 " (cutoff:3.500A) Processing helix chain 'J' and resid 982 through 995 removed outlier: 4.254A pdb=" N GLN J 995 " --> pdb=" O GLU J 991 " (cutoff:3.500A) Processing helix chain 'J' and resid 1011 through 1026 Proline residue: J1026 - end of helix Processing helix chain 'K' and resid 30 through 35 removed outlier: 4.075A pdb=" N PHE K 34 " --> pdb=" O THR K 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG K 35 " --> pdb=" O LEU K 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 30 through 35' Processing helix chain 'K' and resid 66 through 71 removed outlier: 4.040A pdb=" N LEU K 70 " --> pdb=" O GLN K 66 " (cutoff:3.500A) Processing helix chain 'K' and resid 72 through 90 removed outlier: 6.775A pdb=" N ARG K 76 " --> pdb=" O ASP K 72 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ALA K 77 " --> pdb=" O ALA K 73 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP K 78 " --> pdb=" O LYS K 74 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU K 85 " --> pdb=" O LYS K 81 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N LEU K 86 " --> pdb=" O GLU K 82 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LYS K 87 " --> pdb=" O ILE K 83 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N GLN K 88 " --> pdb=" O ASP K 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU K 89 " --> pdb=" O LEU K 85 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ASN K 90 " --> pdb=" O LEU K 86 " (cutoff:3.500A) Processing helix chain 'K' and resid 118 through 130 removed outlier: 3.559A pdb=" N LYS K 124 " --> pdb=" O SER K 120 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN K 129 " --> pdb=" O HIS K 125 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N LYS K 130 " --> pdb=" O PHE K 126 " (cutoff:3.500A) Processing helix chain 'K' and resid 134 through 154 removed outlier: 3.950A pdb=" N GLN K 144 " --> pdb=" O LYS K 140 " (cutoff:3.500A) Processing helix chain 'K' and resid 163 through 168 removed outlier: 5.145A pdb=" N PHE K 168 " --> pdb=" O PRO K 164 " (cutoff:3.500A) Processing helix chain 'K' and resid 204 through 210 removed outlier: 4.615A pdb=" N HIS K 209 " --> pdb=" O PRO K 205 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLU K 210 " --> pdb=" O GLU K 206 " (cutoff:3.500A) Processing helix chain 'K' and resid 214 through 232 removed outlier: 3.808A pdb=" N ASP K 218 " --> pdb=" O ASN K 214 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE K 219 " --> pdb=" O PHE K 215 " (cutoff:3.500A) Processing helix chain 'K' and resid 242 through 253 Processing helix chain 'K' and resid 264 through 276 removed outlier: 4.075A pdb=" N ASN K 276 " --> pdb=" O ASN K 272 " (cutoff:3.500A) Processing helix chain 'K' and resid 284 through 297 Processing helix chain 'L' and resid 30 through 35 removed outlier: 4.083A pdb=" N PHE L 34 " --> pdb=" O THR L 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG L 35 " --> pdb=" O LEU L 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 30 through 35' Processing helix chain 'L' and resid 66 through 71 removed outlier: 4.039A pdb=" N LEU L 70 " --> pdb=" O GLN L 66 " (cutoff:3.500A) Processing helix chain 'L' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG L 76 " --> pdb=" O ASP L 72 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA L 77 " --> pdb=" O ALA L 73 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP L 78 " --> pdb=" O LYS L 74 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU L 85 " --> pdb=" O LYS L 81 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N LEU L 86 " --> pdb=" O GLU L 82 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N LYS L 87 " --> pdb=" O ILE L 83 " (cutoff:3.500A) removed outlier: 5.325A pdb=" N GLN L 88 " --> pdb=" O ASP L 84 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N LEU L 89 " --> pdb=" O LEU L 85 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ASN L 90 " --> pdb=" O LEU L 86 " (cutoff:3.500A) Processing helix chain 'L' and resid 118 through 130 removed outlier: 3.560A pdb=" N LYS L 124 " --> pdb=" O SER L 120 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN L 129 " --> pdb=" O HIS L 125 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N LYS L 130 " --> pdb=" O PHE L 126 " (cutoff:3.500A) Processing helix chain 'L' and resid 134 through 154 removed outlier: 3.950A pdb=" N GLN L 144 " --> pdb=" O LYS L 140 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 168 removed outlier: 5.145A pdb=" N PHE L 168 " --> pdb=" O PRO L 164 " (cutoff:3.500A) Processing helix chain 'L' and resid 204 through 210 removed outlier: 4.615A pdb=" N HIS L 209 " --> pdb=" O PRO L 205 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU L 210 " --> pdb=" O GLU L 206 " (cutoff:3.500A) Processing helix chain 'L' and resid 214 through 232 removed outlier: 3.808A pdb=" N ASP L 218 " --> pdb=" O ASN L 214 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE L 219 " --> pdb=" O PHE L 215 " (cutoff:3.500A) Processing helix chain 'L' and resid 242 through 253 Processing helix chain 'L' and resid 264 through 276 removed outlier: 4.077A pdb=" N ASN L 276 " --> pdb=" O ASN L 272 " (cutoff:3.500A) Processing helix chain 'L' and resid 284 through 297 Processing helix chain 'M' and resid 30 through 35 removed outlier: 4.064A pdb=" N PHE M 34 " --> pdb=" O THR M 30 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ARG M 35 " --> pdb=" O LEU M 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 30 through 35' Processing helix chain 'M' and resid 66 through 71 removed outlier: 4.040A pdb=" N LEU M 70 " --> pdb=" O GLN M 66 " (cutoff:3.500A) Processing helix chain 'M' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG M 76 " --> pdb=" O ASP M 72 " (cutoff:3.500A) removed outlier: 4.826A pdb=" N ALA M 77 " --> pdb=" O ALA M 73 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ASP M 78 " --> pdb=" O LYS M 74 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU M 85 " --> pdb=" O LYS M 81 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N LEU M 86 " --> pdb=" O GLU M 82 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N LYS M 87 " --> pdb=" O ILE M 83 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN M 88 " --> pdb=" O ASP M 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU M 89 " --> pdb=" O LEU M 85 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ASN M 90 " --> pdb=" O LEU M 86 " (cutoff:3.500A) Processing helix chain 'M' and resid 118 through 130 removed outlier: 3.558A pdb=" N LYS M 124 " --> pdb=" O SER M 120 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N GLN M 129 " --> pdb=" O HIS M 125 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LYS M 130 " --> pdb=" O PHE M 126 " (cutoff:3.500A) Processing helix chain 'M' and resid 134 through 154 removed outlier: 3.947A pdb=" N GLN M 144 " --> pdb=" O LYS M 140 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 168 removed outlier: 5.144A pdb=" N PHE M 168 " --> pdb=" O PRO M 164 " (cutoff:3.500A) Processing helix chain 'M' and resid 204 through 210 removed outlier: 4.613A pdb=" N HIS M 209 " --> pdb=" O PRO M 205 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU M 210 " --> pdb=" O GLU M 206 " (cutoff:3.500A) Processing helix chain 'M' and resid 214 through 232 removed outlier: 3.807A pdb=" N ASP M 218 " --> pdb=" O ASN M 214 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE M 219 " --> pdb=" O PHE M 215 " (cutoff:3.500A) Processing helix chain 'M' and resid 242 through 253 Processing helix chain 'M' and resid 264 through 276 removed outlier: 4.075A pdb=" N ASN M 276 " --> pdb=" O ASN M 272 " (cutoff:3.500A) Processing helix chain 'M' and resid 284 through 297 Processing helix chain 'N' and resid 30 through 35 removed outlier: 4.063A pdb=" N PHE N 34 " --> pdb=" O THR N 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG N 35 " --> pdb=" O LEU N 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 30 through 35' Processing helix chain 'N' and resid 66 through 71 removed outlier: 4.040A pdb=" N LEU N 70 " --> pdb=" O GLN N 66 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG N 76 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ALA N 77 " --> pdb=" O ALA N 73 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP N 78 " --> pdb=" O LYS N 74 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N LEU N 85 " --> pdb=" O LYS N 81 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU N 86 " --> pdb=" O GLU N 82 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N LYS N 87 " --> pdb=" O ILE N 83 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN N 88 " --> pdb=" O ASP N 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU N 89 " --> pdb=" O LEU N 85 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ASN N 90 " --> pdb=" O LEU N 86 " (cutoff:3.500A) Processing helix chain 'N' and resid 118 through 130 removed outlier: 3.559A pdb=" N LYS N 124 " --> pdb=" O SER N 120 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN N 129 " --> pdb=" O HIS N 125 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LYS N 130 " --> pdb=" O PHE N 126 " (cutoff:3.500A) Processing helix chain 'N' and resid 134 through 154 removed outlier: 3.949A pdb=" N GLN N 144 " --> pdb=" O LYS N 140 " (cutoff:3.500A) Processing helix chain 'N' and resid 163 through 168 removed outlier: 5.145A pdb=" N PHE N 168 " --> pdb=" O PRO N 164 " (cutoff:3.500A) Processing helix chain 'N' and resid 204 through 210 removed outlier: 4.615A pdb=" N HIS N 209 " --> pdb=" O PRO N 205 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU N 210 " --> pdb=" O GLU N 206 " (cutoff:3.500A) Processing helix chain 'N' and resid 214 through 232 removed outlier: 3.808A pdb=" N ASP N 218 " --> pdb=" O ASN N 214 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE N 219 " --> pdb=" O PHE N 215 " (cutoff:3.500A) Processing helix chain 'N' and resid 242 through 253 Processing helix chain 'N' and resid 264 through 276 removed outlier: 4.077A pdb=" N ASN N 276 " --> pdb=" O ASN N 272 " (cutoff:3.500A) Processing helix chain 'N' and resid 284 through 297 Processing helix chain 'O' and resid 30 through 35 removed outlier: 4.063A pdb=" N PHE O 34 " --> pdb=" O THR O 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG O 35 " --> pdb=" O LEU O 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 30 through 35' Processing helix chain 'O' and resid 66 through 71 removed outlier: 4.041A pdb=" N LEU O 70 " --> pdb=" O GLN O 66 " (cutoff:3.500A) Processing helix chain 'O' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG O 76 " --> pdb=" O ASP O 72 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA O 77 " --> pdb=" O ALA O 73 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP O 78 " --> pdb=" O LYS O 74 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU O 85 " --> pdb=" O LYS O 81 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU O 86 " --> pdb=" O GLU O 82 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LYS O 87 " --> pdb=" O ILE O 83 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN O 88 " --> pdb=" O ASP O 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU O 89 " --> pdb=" O LEU O 85 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ASN O 90 " --> pdb=" O LEU O 86 " (cutoff:3.500A) Processing helix chain 'O' and resid 118 through 130 removed outlier: 3.560A pdb=" N LYS O 124 " --> pdb=" O SER O 120 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN O 129 " --> pdb=" O HIS O 125 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N LYS O 130 " --> pdb=" O PHE O 126 " (cutoff:3.500A) Processing helix chain 'O' and resid 134 through 154 removed outlier: 3.950A pdb=" N GLN O 144 " --> pdb=" O LYS O 140 " (cutoff:3.500A) Processing helix chain 'O' and resid 163 through 168 removed outlier: 5.145A pdb=" N PHE O 168 " --> pdb=" O PRO O 164 " (cutoff:3.500A) Processing helix chain 'O' and resid 204 through 210 removed outlier: 4.614A pdb=" N HIS O 209 " --> pdb=" O PRO O 205 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU O 210 " --> pdb=" O GLU O 206 " (cutoff:3.500A) Processing helix chain 'O' and resid 214 through 232 removed outlier: 3.807A pdb=" N ASP O 218 " --> pdb=" O ASN O 214 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N ILE O 219 " --> pdb=" O PHE O 215 " (cutoff:3.500A) Processing helix chain 'O' and resid 242 through 253 Processing helix chain 'O' and resid 264 through 276 removed outlier: 4.077A pdb=" N ASN O 276 " --> pdb=" O ASN O 272 " (cutoff:3.500A) Processing helix chain 'O' and resid 284 through 297 Processing helix chain 'P' and resid 30 through 35 removed outlier: 4.062A pdb=" N PHE P 34 " --> pdb=" O THR P 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG P 35 " --> pdb=" O LEU P 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 30 through 35' Processing helix chain 'P' and resid 66 through 71 removed outlier: 4.041A pdb=" N LEU P 70 " --> pdb=" O GLN P 66 " (cutoff:3.500A) Processing helix chain 'P' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG P 76 " --> pdb=" O ASP P 72 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA P 77 " --> pdb=" O ALA P 73 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N ASP P 78 " --> pdb=" O LYS P 74 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU P 85 " --> pdb=" O LYS P 81 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU P 86 " --> pdb=" O GLU P 82 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LYS P 87 " --> pdb=" O ILE P 83 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN P 88 " --> pdb=" O ASP P 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU P 89 " --> pdb=" O LEU P 85 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ASN P 90 " --> pdb=" O LEU P 86 " (cutoff:3.500A) Processing helix chain 'P' and resid 118 through 130 removed outlier: 3.557A pdb=" N LYS P 124 " --> pdb=" O SER P 120 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN P 129 " --> pdb=" O HIS P 125 " (cutoff:3.500A) removed outlier: 4.860A pdb=" N LYS P 130 " --> pdb=" O PHE P 126 " (cutoff:3.500A) Processing helix chain 'P' and resid 134 through 154 removed outlier: 3.950A pdb=" N GLN P 144 " --> pdb=" O LYS P 140 " (cutoff:3.500A) Processing helix chain 'P' and resid 163 through 168 removed outlier: 5.148A pdb=" N PHE P 168 " --> pdb=" O PRO P 164 " (cutoff:3.500A) Processing helix chain 'P' and resid 204 through 210 removed outlier: 4.615A pdb=" N HIS P 209 " --> pdb=" O PRO P 205 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLU P 210 " --> pdb=" O GLU P 206 " (cutoff:3.500A) Processing helix chain 'P' and resid 214 through 232 removed outlier: 3.808A pdb=" N ASP P 218 " --> pdb=" O ASN P 214 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE P 219 " --> pdb=" O PHE P 215 " (cutoff:3.500A) Processing helix chain 'P' and resid 242 through 253 Processing helix chain 'P' and resid 264 through 276 removed outlier: 4.077A pdb=" N ASN P 276 " --> pdb=" O ASN P 272 " (cutoff:3.500A) Processing helix chain 'P' and resid 284 through 297 Processing helix chain 'Q' and resid 30 through 35 removed outlier: 4.063A pdb=" N PHE Q 34 " --> pdb=" O THR Q 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG Q 35 " --> pdb=" O LEU Q 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 30 through 35' Processing helix chain 'Q' and resid 66 through 71 removed outlier: 4.039A pdb=" N LEU Q 70 " --> pdb=" O GLN Q 66 " (cutoff:3.500A) Processing helix chain 'Q' and resid 72 through 90 removed outlier: 6.775A pdb=" N ARG Q 76 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) removed outlier: 4.824A pdb=" N ALA Q 77 " --> pdb=" O ALA Q 73 " (cutoff:3.500A) removed outlier: 4.818A pdb=" N ASP Q 78 " --> pdb=" O LYS Q 74 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU Q 85 " --> pdb=" O LYS Q 81 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N LEU Q 86 " --> pdb=" O GLU Q 82 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LYS Q 87 " --> pdb=" O ILE Q 83 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N GLN Q 88 " --> pdb=" O ASP Q 84 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N LEU Q 89 " --> pdb=" O LEU Q 85 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N ASN Q 90 " --> pdb=" O LEU Q 86 " (cutoff:3.500A) Processing helix chain 'Q' and resid 118 through 130 removed outlier: 3.558A pdb=" N LYS Q 124 " --> pdb=" O SER Q 120 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN Q 129 " --> pdb=" O HIS Q 125 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N LYS Q 130 " --> pdb=" O PHE Q 126 " (cutoff:3.500A) Processing helix chain 'Q' and resid 134 through 154 removed outlier: 3.949A pdb=" N GLN Q 144 " --> pdb=" O LYS Q 140 " (cutoff:3.500A) Processing helix chain 'Q' and resid 163 through 168 removed outlier: 5.146A pdb=" N PHE Q 168 " --> pdb=" O PRO Q 164 " (cutoff:3.500A) Processing helix chain 'Q' and resid 204 through 210 removed outlier: 4.616A pdb=" N HIS Q 209 " --> pdb=" O PRO Q 205 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU Q 210 " --> pdb=" O GLU Q 206 " (cutoff:3.500A) Processing helix chain 'Q' and resid 214 through 232 removed outlier: 3.808A pdb=" N ASP Q 218 " --> pdb=" O ASN Q 214 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE Q 219 " --> pdb=" O PHE Q 215 " (cutoff:3.500A) Processing helix chain 'Q' and resid 242 through 253 Processing helix chain 'Q' and resid 264 through 276 removed outlier: 4.076A pdb=" N ASN Q 276 " --> pdb=" O ASN Q 272 " (cutoff:3.500A) Processing helix chain 'Q' and resid 284 through 297 Processing helix chain 'R' and resid 30 through 35 removed outlier: 4.062A pdb=" N PHE R 34 " --> pdb=" O THR R 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG R 35 " --> pdb=" O LEU R 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 30 through 35' Processing helix chain 'R' and resid 66 through 71 removed outlier: 4.040A pdb=" N LEU R 70 " --> pdb=" O GLN R 66 " (cutoff:3.500A) Processing helix chain 'R' and resid 72 through 90 removed outlier: 6.773A pdb=" N ARG R 76 " --> pdb=" O ASP R 72 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA R 77 " --> pdb=" O ALA R 73 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP R 78 " --> pdb=" O LYS R 74 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N LEU R 85 " --> pdb=" O LYS R 81 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N LEU R 86 " --> pdb=" O GLU R 82 " (cutoff:3.500A) removed outlier: 4.815A pdb=" N LYS R 87 " --> pdb=" O ILE R 83 " (cutoff:3.500A) removed outlier: 5.327A pdb=" N GLN R 88 " --> pdb=" O ASP R 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU R 89 " --> pdb=" O LEU R 85 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ASN R 90 " --> pdb=" O LEU R 86 " (cutoff:3.500A) Processing helix chain 'R' and resid 118 through 130 removed outlier: 3.559A pdb=" N LYS R 124 " --> pdb=" O SER R 120 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN R 129 " --> pdb=" O HIS R 125 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N LYS R 130 " --> pdb=" O PHE R 126 " (cutoff:3.500A) Processing helix chain 'R' and resid 134 through 154 removed outlier: 3.949A pdb=" N GLN R 144 " --> pdb=" O LYS R 140 " (cutoff:3.500A) Processing helix chain 'R' and resid 163 through 168 removed outlier: 5.145A pdb=" N PHE R 168 " --> pdb=" O PRO R 164 " (cutoff:3.500A) Processing helix chain 'R' and resid 204 through 210 removed outlier: 4.614A pdb=" N HIS R 209 " --> pdb=" O PRO R 205 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N GLU R 210 " --> pdb=" O GLU R 206 " (cutoff:3.500A) Processing helix chain 'R' and resid 214 through 232 removed outlier: 3.806A pdb=" N ASP R 218 " --> pdb=" O ASN R 214 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE R 219 " --> pdb=" O PHE R 215 " (cutoff:3.500A) Processing helix chain 'R' and resid 242 through 253 Processing helix chain 'R' and resid 264 through 276 removed outlier: 4.077A pdb=" N ASN R 276 " --> pdb=" O ASN R 272 " (cutoff:3.500A) Processing helix chain 'R' and resid 284 through 297 Processing helix chain 'S' and resid 30 through 35 removed outlier: 4.063A pdb=" N PHE S 34 " --> pdb=" O THR S 30 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N ARG S 35 " --> pdb=" O LEU S 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 30 through 35' Processing helix chain 'S' and resid 66 through 71 removed outlier: 4.040A pdb=" N LEU S 70 " --> pdb=" O GLN S 66 " (cutoff:3.500A) Processing helix chain 'S' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG S 76 " --> pdb=" O ASP S 72 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA S 77 " --> pdb=" O ALA S 73 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N ASP S 78 " --> pdb=" O LYS S 74 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU S 85 " --> pdb=" O LYS S 81 " (cutoff:3.500A) removed outlier: 4.591A pdb=" N LEU S 86 " --> pdb=" O GLU S 82 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N LYS S 87 " --> pdb=" O ILE S 83 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N GLN S 88 " --> pdb=" O ASP S 84 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N LEU S 89 " --> pdb=" O LEU S 85 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ASN S 90 " --> pdb=" O LEU S 86 " (cutoff:3.500A) Processing helix chain 'S' and resid 118 through 130 removed outlier: 3.559A pdb=" N LYS S 124 " --> pdb=" O SER S 120 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLN S 129 " --> pdb=" O HIS S 125 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N LYS S 130 " --> pdb=" O PHE S 126 " (cutoff:3.500A) Processing helix chain 'S' and resid 134 through 154 removed outlier: 3.949A pdb=" N GLN S 144 " --> pdb=" O LYS S 140 " (cutoff:3.500A) Processing helix chain 'S' and resid 163 through 168 removed outlier: 5.146A pdb=" N PHE S 168 " --> pdb=" O PRO S 164 " (cutoff:3.500A) Processing helix chain 'S' and resid 204 through 210 removed outlier: 4.616A pdb=" N HIS S 209 " --> pdb=" O PRO S 205 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLU S 210 " --> pdb=" O GLU S 206 " (cutoff:3.500A) Processing helix chain 'S' and resid 214 through 232 removed outlier: 3.807A pdb=" N ASP S 218 " --> pdb=" O ASN S 214 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE S 219 " --> pdb=" O PHE S 215 " (cutoff:3.500A) Processing helix chain 'S' and resid 242 through 253 Processing helix chain 'S' and resid 264 through 276 removed outlier: 4.075A pdb=" N ASN S 276 " --> pdb=" O ASN S 272 " (cutoff:3.500A) Processing helix chain 'S' and resid 284 through 297 Processing helix chain 'T' and resid 30 through 35 removed outlier: 4.062A pdb=" N PHE T 34 " --> pdb=" O THR T 30 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N ARG T 35 " --> pdb=" O LEU T 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 30 through 35' Processing helix chain 'T' and resid 66 through 71 removed outlier: 4.041A pdb=" N LEU T 70 " --> pdb=" O GLN T 66 " (cutoff:3.500A) Processing helix chain 'T' and resid 72 through 90 removed outlier: 6.774A pdb=" N ARG T 76 " --> pdb=" O ASP T 72 " (cutoff:3.500A) removed outlier: 4.825A pdb=" N ALA T 77 " --> pdb=" O ALA T 73 " (cutoff:3.500A) removed outlier: 4.821A pdb=" N ASP T 78 " --> pdb=" O LYS T 74 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N LEU T 85 " --> pdb=" O LYS T 81 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N LEU T 86 " --> pdb=" O GLU T 82 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N LYS T 87 " --> pdb=" O ILE T 83 " (cutoff:3.500A) removed outlier: 5.326A pdb=" N GLN T 88 " --> pdb=" O ASP T 84 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N LEU T 89 " --> pdb=" O LEU T 85 " (cutoff:3.500A) removed outlier: 5.100A pdb=" N ASN T 90 " --> pdb=" O LEU T 86 " (cutoff:3.500A) Processing helix chain 'T' and resid 118 through 130 removed outlier: 3.559A pdb=" N LYS T 124 " --> pdb=" O SER T 120 " (cutoff:3.500A) removed outlier: 4.023A pdb=" N GLN T 129 " --> pdb=" O HIS T 125 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N LYS T 130 " --> pdb=" O PHE T 126 " (cutoff:3.500A) Processing helix chain 'T' and resid 134 through 154 removed outlier: 3.949A pdb=" N GLN T 144 " --> pdb=" O LYS T 140 " (cutoff:3.500A) Processing helix chain 'T' and resid 163 through 168 removed outlier: 5.146A pdb=" N PHE T 168 " --> pdb=" O PRO T 164 " (cutoff:3.500A) Processing helix chain 'T' and resid 204 through 210 removed outlier: 4.615A pdb=" N HIS T 209 " --> pdb=" O PRO T 205 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N GLU T 210 " --> pdb=" O GLU T 206 " (cutoff:3.500A) Processing helix chain 'T' and resid 214 through 232 removed outlier: 3.807A pdb=" N ASP T 218 " --> pdb=" O ASN T 214 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE T 219 " --> pdb=" O PHE T 215 " (cutoff:3.500A) Processing helix chain 'T' and resid 242 through 253 Processing helix chain 'T' and resid 264 through 276 removed outlier: 4.077A pdb=" N ASN T 276 " --> pdb=" O ASN T 272 " (cutoff:3.500A) Processing helix chain 'T' and resid 284 through 297 Processing sheet with id= 1, first strand: chain 'A' and resid 171 through 175 removed outlier: 6.225A pdb=" N ARG A 172 " --> pdb=" O LEU A 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL A 222 " --> pdb=" O LEU A 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY A 226 " --> pdb=" O THR A 350 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER A 345 " --> pdb=" O ILE A 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE A 299 " --> pdb=" O SER A 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU A 347 " --> pdb=" O PHE A 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR A 349 " --> pdb=" O MET A 301 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU A 298 " --> pdb=" O TYR A 255 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU A 300 " --> pdb=" O PHE A 257 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP A 302 " --> pdb=" O ILE A 259 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 503 through 509 removed outlier: 3.540A pdb=" N SER A 519 " --> pdb=" O ARG A 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN A 506 " --> pdb=" O PHE A 517 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N PHE A 517 " --> pdb=" O ASN A 506 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU A 679 " --> pdb=" O GLU A 745 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N GLY A 778 " --> pdb=" O LEU A 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU A 775 " --> pdb=" O GLU A 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP A 804 " --> pdb=" O LEU A 775 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SER A 806 " --> pdb=" O LEU A 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL A 835 " --> pdb=" O LEU A 805 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY A 863 " --> pdb=" O LEU A 834 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 888 through 891 removed outlier: 4.789A pdb=" N ARG A 920 " --> pdb=" O LEU A 891 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ASP A 949 " --> pdb=" O LEU A 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY A 977 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N SER A1006 " --> pdb=" O LEU A 976 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'B' and resid 171 through 175 removed outlier: 6.224A pdb=" N ARG B 172 " --> pdb=" O LEU B 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL B 222 " --> pdb=" O LEU B 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY B 226 " --> pdb=" O THR B 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B 345 " --> pdb=" O ILE B 297 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N PHE B 299 " --> pdb=" O SER B 345 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU B 347 " --> pdb=" O PHE B 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR B 349 " --> pdb=" O MET B 301 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU B 298 " --> pdb=" O TYR B 255 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU B 300 " --> pdb=" O PHE B 257 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP B 302 " --> pdb=" O ILE B 259 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER B 519 " --> pdb=" O ARG B 504 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ASN B 506 " --> pdb=" O PHE B 517 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N PHE B 517 " --> pdb=" O ASN B 506 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU B 679 " --> pdb=" O GLU B 745 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N GLY B 778 " --> pdb=" O LEU B 748 " (cutoff:3.500A) removed outlier: 4.388A pdb=" N LEU B 775 " --> pdb=" O GLU B 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP B 804 " --> pdb=" O LEU B 775 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N SER B 806 " --> pdb=" O LEU B 777 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N VAL B 835 " --> pdb=" O LEU B 805 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY B 863 " --> pdb=" O LEU B 834 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG B 920 " --> pdb=" O LEU B 891 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ASP B 949 " --> pdb=" O LEU B 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY B 977 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N SER B1006 " --> pdb=" O LEU B 976 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'C' and resid 171 through 175 removed outlier: 6.225A pdb=" N ARG C 172 " --> pdb=" O LEU C 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL C 222 " --> pdb=" O LEU C 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY C 226 " --> pdb=" O THR C 350 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER C 345 " --> pdb=" O ILE C 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE C 299 " --> pdb=" O SER C 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU C 347 " --> pdb=" O PHE C 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR C 349 " --> pdb=" O MET C 301 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU C 298 " --> pdb=" O TYR C 255 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU C 300 " --> pdb=" O PHE C 257 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP C 302 " --> pdb=" O ILE C 259 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER C 519 " --> pdb=" O ARG C 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN C 506 " --> pdb=" O PHE C 517 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE C 517 " --> pdb=" O ASN C 506 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU C 679 " --> pdb=" O GLU C 745 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N GLY C 778 " --> pdb=" O LEU C 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU C 775 " --> pdb=" O GLU C 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP C 804 " --> pdb=" O LEU C 775 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SER C 806 " --> pdb=" O LEU C 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL C 835 " --> pdb=" O LEU C 805 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N GLY C 863 " --> pdb=" O LEU C 834 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 888 through 891 removed outlier: 4.789A pdb=" N ARG C 920 " --> pdb=" O LEU C 891 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ASP C 949 " --> pdb=" O LEU C 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY C 977 " --> pdb=" O LEU C 948 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N SER C1006 " --> pdb=" O LEU C 976 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'D' and resid 171 through 175 removed outlier: 6.224A pdb=" N ARG D 172 " --> pdb=" O LEU D 371 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL D 222 " --> pdb=" O LEU D 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY D 226 " --> pdb=" O THR D 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER D 345 " --> pdb=" O ILE D 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE D 299 " --> pdb=" O SER D 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU D 347 " --> pdb=" O PHE D 299 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N THR D 349 " --> pdb=" O MET D 301 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU D 298 " --> pdb=" O TYR D 255 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU D 300 " --> pdb=" O PHE D 257 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP D 302 " --> pdb=" O ILE D 259 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER D 519 " --> pdb=" O ARG D 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN D 506 " --> pdb=" O PHE D 517 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N PHE D 517 " --> pdb=" O ASN D 506 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU D 679 " --> pdb=" O GLU D 745 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLY D 778 " --> pdb=" O LEU D 748 " (cutoff:3.500A) removed outlier: 4.386A pdb=" N LEU D 775 " --> pdb=" O GLU D 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP D 804 " --> pdb=" O LEU D 775 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N SER D 806 " --> pdb=" O LEU D 777 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N VAL D 835 " --> pdb=" O LEU D 805 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY D 863 " --> pdb=" O LEU D 834 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG D 920 " --> pdb=" O LEU D 891 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ASP D 949 " --> pdb=" O LEU D 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY D 977 " --> pdb=" O LEU D 948 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N SER D1006 " --> pdb=" O LEU D 976 " (cutoff:3.500A) Processing sheet with id= 17, first strand: chain 'E' and resid 171 through 175 removed outlier: 6.225A pdb=" N ARG E 172 " --> pdb=" O LEU E 371 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N VAL E 222 " --> pdb=" O LEU E 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY E 226 " --> pdb=" O THR E 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER E 345 " --> pdb=" O ILE E 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE E 299 " --> pdb=" O SER E 345 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N LEU E 347 " --> pdb=" O PHE E 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR E 349 " --> pdb=" O MET E 301 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU E 298 " --> pdb=" O TYR E 255 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU E 300 " --> pdb=" O PHE E 257 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP E 302 " --> pdb=" O ILE E 259 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 503 through 509 removed outlier: 3.540A pdb=" N SER E 519 " --> pdb=" O ARG E 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN E 506 " --> pdb=" O PHE E 517 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N PHE E 517 " --> pdb=" O ASN E 506 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU E 679 " --> pdb=" O GLU E 745 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLY E 778 " --> pdb=" O LEU E 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU E 775 " --> pdb=" O GLU E 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP E 804 " --> pdb=" O LEU E 775 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N SER E 806 " --> pdb=" O LEU E 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL E 835 " --> pdb=" O LEU E 805 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY E 863 " --> pdb=" O LEU E 834 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG E 920 " --> pdb=" O LEU E 891 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ASP E 949 " --> pdb=" O LEU E 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY E 977 " --> pdb=" O LEU E 948 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N SER E1006 " --> pdb=" O LEU E 976 " (cutoff:3.500A) Processing sheet with id= 21, first strand: chain 'F' and resid 171 through 175 removed outlier: 6.225A pdb=" N ARG F 172 " --> pdb=" O LEU F 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL F 222 " --> pdb=" O LEU F 346 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY F 226 " --> pdb=" O THR F 350 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N SER F 345 " --> pdb=" O ILE F 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE F 299 " --> pdb=" O SER F 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU F 347 " --> pdb=" O PHE F 299 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N THR F 349 " --> pdb=" O MET F 301 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU F 298 " --> pdb=" O TYR F 255 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU F 300 " --> pdb=" O PHE F 257 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP F 302 " --> pdb=" O ILE F 259 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER F 519 " --> pdb=" O ARG F 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN F 506 " --> pdb=" O PHE F 517 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE F 517 " --> pdb=" O ASN F 506 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU F 679 " --> pdb=" O GLU F 745 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLY F 778 " --> pdb=" O LEU F 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU F 775 " --> pdb=" O GLU F 802 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASP F 804 " --> pdb=" O LEU F 775 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N SER F 806 " --> pdb=" O LEU F 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL F 835 " --> pdb=" O LEU F 805 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY F 863 " --> pdb=" O LEU F 834 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG F 920 " --> pdb=" O LEU F 891 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ASP F 949 " --> pdb=" O LEU F 919 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N GLY F 977 " --> pdb=" O LEU F 948 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N SER F1006 " --> pdb=" O LEU F 976 " (cutoff:3.500A) Processing sheet with id= 25, first strand: chain 'G' and resid 171 through 175 removed outlier: 6.224A pdb=" N ARG G 172 " --> pdb=" O LEU G 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL G 222 " --> pdb=" O LEU G 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY G 226 " --> pdb=" O THR G 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER G 345 " --> pdb=" O ILE G 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE G 299 " --> pdb=" O SER G 345 " (cutoff:3.500A) removed outlier: 4.085A pdb=" N LEU G 347 " --> pdb=" O PHE G 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR G 349 " --> pdb=" O MET G 301 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU G 298 " --> pdb=" O TYR G 255 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU G 300 " --> pdb=" O PHE G 257 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP G 302 " --> pdb=" O ILE G 259 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER G 519 " --> pdb=" O ARG G 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN G 506 " --> pdb=" O PHE G 517 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N PHE G 517 " --> pdb=" O ASN G 506 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 651 through 658 removed outlier: 3.778A pdb=" N LEU G 679 " --> pdb=" O GLU G 745 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N GLY G 778 " --> pdb=" O LEU G 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU G 775 " --> pdb=" O GLU G 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP G 804 " --> pdb=" O LEU G 775 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N SER G 806 " --> pdb=" O LEU G 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL G 835 " --> pdb=" O LEU G 805 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY G 863 " --> pdb=" O LEU G 834 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG G 920 " --> pdb=" O LEU G 891 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ASP G 949 " --> pdb=" O LEU G 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY G 977 " --> pdb=" O LEU G 948 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N SER G1006 " --> pdb=" O LEU G 976 " (cutoff:3.500A) Processing sheet with id= 29, first strand: chain 'H' and resid 171 through 175 removed outlier: 6.225A pdb=" N ARG H 172 " --> pdb=" O LEU H 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL H 222 " --> pdb=" O LEU H 346 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY H 226 " --> pdb=" O THR H 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER H 345 " --> pdb=" O ILE H 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE H 299 " --> pdb=" O SER H 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU H 347 " --> pdb=" O PHE H 299 " (cutoff:3.500A) removed outlier: 3.974A pdb=" N THR H 349 " --> pdb=" O MET H 301 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU H 298 " --> pdb=" O TYR H 255 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU H 300 " --> pdb=" O PHE H 257 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASP H 302 " --> pdb=" O ILE H 259 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER H 519 " --> pdb=" O ARG H 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN H 506 " --> pdb=" O PHE H 517 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE H 517 " --> pdb=" O ASN H 506 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU H 679 " --> pdb=" O GLU H 745 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N GLY H 778 " --> pdb=" O LEU H 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU H 775 " --> pdb=" O GLU H 802 " (cutoff:3.500A) removed outlier: 3.965A pdb=" N ASP H 804 " --> pdb=" O LEU H 775 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SER H 806 " --> pdb=" O LEU H 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL H 835 " --> pdb=" O LEU H 805 " (cutoff:3.500A) removed outlier: 5.071A pdb=" N GLY H 863 " --> pdb=" O LEU H 834 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 888 through 891 removed outlier: 4.789A pdb=" N ARG H 920 " --> pdb=" O LEU H 891 " (cutoff:3.500A) removed outlier: 5.530A pdb=" N ASP H 949 " --> pdb=" O LEU H 919 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N GLY H 977 " --> pdb=" O LEU H 948 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N SER H1006 " --> pdb=" O LEU H 976 " (cutoff:3.500A) Processing sheet with id= 33, first strand: chain 'I' and resid 171 through 175 removed outlier: 6.225A pdb=" N ARG I 172 " --> pdb=" O LEU I 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL I 222 " --> pdb=" O LEU I 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY I 226 " --> pdb=" O THR I 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER I 345 " --> pdb=" O ILE I 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE I 299 " --> pdb=" O SER I 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU I 347 " --> pdb=" O PHE I 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR I 349 " --> pdb=" O MET I 301 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU I 298 " --> pdb=" O TYR I 255 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N LEU I 300 " --> pdb=" O PHE I 257 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP I 302 " --> pdb=" O ILE I 259 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER I 519 " --> pdb=" O ARG I 504 " (cutoff:3.500A) removed outlier: 4.210A pdb=" N ASN I 506 " --> pdb=" O PHE I 517 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N PHE I 517 " --> pdb=" O ASN I 506 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 651 through 658 removed outlier: 3.779A pdb=" N LEU I 679 " --> pdb=" O GLU I 745 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLY I 778 " --> pdb=" O LEU I 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU I 775 " --> pdb=" O GLU I 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP I 804 " --> pdb=" O LEU I 775 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SER I 806 " --> pdb=" O LEU I 777 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N VAL I 835 " --> pdb=" O LEU I 805 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY I 863 " --> pdb=" O LEU I 834 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG I 920 " --> pdb=" O LEU I 891 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ASP I 949 " --> pdb=" O LEU I 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY I 977 " --> pdb=" O LEU I 948 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N SER I1006 " --> pdb=" O LEU I 976 " (cutoff:3.500A) Processing sheet with id= 37, first strand: chain 'J' and resid 171 through 175 removed outlier: 6.224A pdb=" N ARG J 172 " --> pdb=" O LEU J 371 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N VAL J 222 " --> pdb=" O LEU J 346 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLY J 226 " --> pdb=" O THR J 350 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER J 345 " --> pdb=" O ILE J 297 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N PHE J 299 " --> pdb=" O SER J 345 " (cutoff:3.500A) removed outlier: 4.084A pdb=" N LEU J 347 " --> pdb=" O PHE J 299 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N THR J 349 " --> pdb=" O MET J 301 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N LEU J 298 " --> pdb=" O TYR J 255 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N LEU J 300 " --> pdb=" O PHE J 257 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ASP J 302 " --> pdb=" O ILE J 259 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 503 through 509 removed outlier: 3.541A pdb=" N SER J 519 " --> pdb=" O ARG J 504 " (cutoff:3.500A) removed outlier: 4.211A pdb=" N ASN J 506 " --> pdb=" O PHE J 517 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N PHE J 517 " --> pdb=" O ASN J 506 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 651 through 658 removed outlier: 3.778A pdb=" N LEU J 679 " --> pdb=" O GLU J 745 " (cutoff:3.500A) removed outlier: 5.336A pdb=" N GLY J 778 " --> pdb=" O LEU J 748 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LEU J 775 " --> pdb=" O GLU J 802 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ASP J 804 " --> pdb=" O LEU J 775 " (cutoff:3.500A) removed outlier: 4.805A pdb=" N SER J 806 " --> pdb=" O LEU J 777 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL J 835 " --> pdb=" O LEU J 805 " (cutoff:3.500A) removed outlier: 5.070A pdb=" N GLY J 863 " --> pdb=" O LEU J 834 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 888 through 891 removed outlier: 4.790A pdb=" N ARG J 920 " --> pdb=" O LEU J 891 " (cutoff:3.500A) removed outlier: 5.529A pdb=" N ASP J 949 " --> pdb=" O LEU J 919 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N GLY J 977 " --> pdb=" O LEU J 948 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N SER J1006 " --> pdb=" O LEU J 976 " (cutoff:3.500A) Processing sheet with id= 41, first strand: chain 'K' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS K 38 " --> pdb=" O ARG K 50 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N VAL K 48 " --> pdb=" O ILE K 40 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL K 65 " --> pdb=" O LEU K 107 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'L' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS L 38 " --> pdb=" O ARG L 50 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N VAL L 48 " --> pdb=" O ILE L 40 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL L 65 " --> pdb=" O LEU L 107 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'M' and resid 37 through 40 removed outlier: 4.086A pdb=" N LYS M 38 " --> pdb=" O ARG M 50 " (cutoff:3.500A) removed outlier: 6.963A pdb=" N VAL M 48 " --> pdb=" O ILE M 40 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL M 65 " --> pdb=" O LEU M 107 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'N' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS N 38 " --> pdb=" O ARG N 50 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL N 48 " --> pdb=" O ILE N 40 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL N 65 " --> pdb=" O LEU N 107 " (cutoff:3.500A) Processing sheet with id= 45, first strand: chain 'O' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS O 38 " --> pdb=" O ARG O 50 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL O 48 " --> pdb=" O ILE O 40 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N VAL O 65 " --> pdb=" O LEU O 107 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'P' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS P 38 " --> pdb=" O ARG P 50 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL P 48 " --> pdb=" O ILE P 40 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL P 65 " --> pdb=" O LEU P 107 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'Q' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS Q 38 " --> pdb=" O ARG Q 50 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL Q 48 " --> pdb=" O ILE Q 40 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL Q 65 " --> pdb=" O LEU Q 107 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'R' and resid 37 through 40 removed outlier: 4.085A pdb=" N LYS R 38 " --> pdb=" O ARG R 50 " (cutoff:3.500A) removed outlier: 6.962A pdb=" N VAL R 48 " --> pdb=" O ILE R 40 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N VAL R 65 " --> pdb=" O LEU R 107 " (cutoff:3.500A) Processing sheet with id= 49, first strand: chain 'S' and resid 37 through 40 removed outlier: 4.084A pdb=" N LYS S 38 " --> pdb=" O ARG S 50 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL S 48 " --> pdb=" O ILE S 40 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N VAL S 65 " --> pdb=" O LEU S 107 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'T' and resid 37 through 40 removed outlier: 4.083A pdb=" N LYS T 38 " --> pdb=" O ARG T 50 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N VAL T 48 " --> pdb=" O ILE T 40 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N VAL T 65 " --> pdb=" O LEU T 107 " (cutoff:3.500A) 4138 hydrogen bonds defined for protein. 12324 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: 46.89 Time building geometry restraints manager: 45.05 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.83 - 1.08: 14420 1.08 - 1.32: 15533 1.32 - 1.57: 70976 1.57 - 1.82: 1001 1.82 - 2.06: 10 Bond restraints: 101940 Sorted by residual: bond pdb=" C PHE A 406 " pdb=" O PHE A 406 " ideal model delta sigma weight residual 1.236 1.152 0.084 1.28e-02 6.10e+03 4.34e+01 bond pdb=" C4 AGS I1101 " pdb=" C5 AGS I1101 " ideal model delta sigma weight residual 1.386 1.449 -0.063 1.00e-02 1.00e+04 3.94e+01 bond pdb=" C4 AGS D1101 " pdb=" C5 AGS D1101 " ideal model delta sigma weight residual 1.386 1.448 -0.062 1.00e-02 1.00e+04 3.85e+01 bond pdb=" C4 AGS G1101 " pdb=" C5 AGS G1101 " ideal model delta sigma weight residual 1.386 1.448 -0.062 1.00e-02 1.00e+04 3.84e+01 bond pdb=" C4 AGS B1101 " pdb=" C5 AGS B1101 " ideal model delta sigma weight residual 1.386 1.448 -0.062 1.00e-02 1.00e+04 3.84e+01 ... (remaining 101935 not shown) Histogram of bond angle deviations from ideal: 100.05 - 107.20: 2957 107.20 - 114.36: 77522 114.36 - 121.52: 48288 121.52 - 128.67: 22480 128.67 - 135.83: 593 Bond angle restraints: 151840 Sorted by residual: angle pdb=" C5 AGS B1101 " pdb=" C4 AGS B1101 " pdb=" N3 AGS B1101 " ideal model delta sigma weight residual 126.80 118.70 8.10 7.41e-01 1.82e+00 1.20e+02 angle pdb=" C5 AGS J1101 " pdb=" C4 AGS J1101 " pdb=" N3 AGS J1101 " ideal model delta sigma weight residual 126.80 118.72 8.08 7.41e-01 1.82e+00 1.19e+02 angle pdb=" C5 AGS C1101 " pdb=" C4 AGS C1101 " pdb=" N3 AGS C1101 " ideal model delta sigma weight residual 126.80 118.73 8.07 7.41e-01 1.82e+00 1.19e+02 angle pdb=" C5 AGS G1101 " pdb=" C4 AGS G1101 " pdb=" N3 AGS G1101 " ideal model delta sigma weight residual 126.80 118.73 8.07 7.41e-01 1.82e+00 1.19e+02 angle pdb=" C5 AGS E1101 " pdb=" C4 AGS E1101 " pdb=" N3 AGS E1101 " ideal model delta sigma weight residual 126.80 118.74 8.06 7.41e-01 1.82e+00 1.18e+02 ... (remaining 151835 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.89: 49289 15.89 - 31.79: 6439 31.79 - 47.68: 1901 47.68 - 63.57: 595 63.57 - 79.46: 106 Dihedral angle restraints: 58330 sinusoidal: 24630 harmonic: 33700 Sorted by residual: dihedral pdb=" CA PHE H 650 " pdb=" C PHE H 650 " pdb=" N PRO H 651 " pdb=" CA PRO H 651 " ideal model delta harmonic sigma weight residual -180.00 -152.80 -27.20 0 5.00e+00 4.00e-02 2.96e+01 dihedral pdb=" CA PHE I 650 " pdb=" C PHE I 650 " pdb=" N PRO I 651 " pdb=" CA PRO I 651 " ideal model delta harmonic sigma weight residual 180.00 -152.80 -27.20 0 5.00e+00 4.00e-02 2.96e+01 dihedral pdb=" CA PHE A 650 " pdb=" C PHE A 650 " pdb=" N PRO A 651 " pdb=" CA PRO A 651 " ideal model delta harmonic sigma weight residual -180.00 -152.81 -27.19 0 5.00e+00 4.00e-02 2.96e+01 ... (remaining 58327 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.125: 13432 0.125 - 0.249: 111 0.249 - 0.374: 43 0.374 - 0.499: 13 0.499 - 0.623: 1 Chirality restraints: 13600 Sorted by residual: chirality pdb=" CA PHE A 406 " pdb=" N PHE A 406 " pdb=" C PHE A 406 " pdb=" CB PHE A 406 " both_signs ideal model delta sigma weight residual False 2.51 1.89 0.62 2.00e-01 2.50e+01 9.72e+00 chirality pdb=" CA THR J 407 " pdb=" N THR J 407 " pdb=" C THR J 407 " pdb=" CB THR J 407 " both_signs ideal model delta sigma weight residual False 2.53 2.06 0.47 2.00e-01 2.50e+01 5.49e+00 chirality pdb=" CA ASP D 135 " pdb=" N ASP D 135 " pdb=" C ASP D 135 " pdb=" CB ASP D 135 " both_signs ideal model delta sigma weight residual False 2.51 2.04 0.47 2.00e-01 2.50e+01 5.48e+00 ... (remaining 13597 not shown) Planarity restraints: 17500 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN S 33 " -0.197 2.00e-02 2.50e+03 4.74e-01 3.37e+03 pdb=" CG ASN S 33 " 0.017 2.00e-02 2.50e+03 pdb=" OD1 ASN S 33 " 0.193 2.00e-02 2.50e+03 pdb=" ND2 ASN S 33 " 0.000 2.00e-02 2.50e+03 pdb="HD21 ASN S 33 " 0.791 2.00e-02 2.50e+03 pdb="HD22 ASN S 33 " -0.804 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN Q 33 " -0.198 2.00e-02 2.50e+03 4.74e-01 3.37e+03 pdb=" CG ASN Q 33 " 0.016 2.00e-02 2.50e+03 pdb=" OD1 ASN Q 33 " 0.194 2.00e-02 2.50e+03 pdb=" ND2 ASN Q 33 " -0.000 2.00e-02 2.50e+03 pdb="HD21 ASN Q 33 " 0.791 2.00e-02 2.50e+03 pdb="HD22 ASN Q 33 " -0.803 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN P 33 " -0.200 2.00e-02 2.50e+03 4.74e-01 3.37e+03 pdb=" CG ASN P 33 " 0.017 2.00e-02 2.50e+03 pdb=" OD1 ASN P 33 " 0.196 2.00e-02 2.50e+03 pdb=" ND2 ASN P 33 " 0.000 2.00e-02 2.50e+03 pdb="HD21 ASN P 33 " 0.790 2.00e-02 2.50e+03 pdb="HD22 ASN P 33 " -0.803 2.00e-02 2.50e+03 ... (remaining 17497 not shown) Histogram of nonbonded interaction distances: 1.62 - 2.22: 2839 2.22 - 2.81: 84563 2.81 - 3.41: 169228 3.41 - 4.00: 237845 4.00 - 4.60: 354062 Nonbonded interactions: 848537 Sorted by model distance: nonbonded pdb=" O PHE M 168 " pdb=" H LYS M 176 " model vdw 1.621 1.850 nonbonded pdb=" O PHE T 168 " pdb=" H LYS T 176 " model vdw 1.621 1.850 nonbonded pdb=" O PHE K 168 " pdb=" H LYS K 176 " model vdw 1.621 1.850 nonbonded pdb=" O PHE N 168 " pdb=" H LYS N 176 " model vdw 1.621 1.850 nonbonded pdb=" O PHE S 168 " pdb=" H LYS S 176 " model vdw 1.622 1.850 ... (remaining 848532 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' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' } ncs_group { reference = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' } 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: 6.620 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: 1.710 Extract box with map and model: 29.570 Check model and map are aligned: 1.500 Set scattering table: 0.730 Process input model: 240.990 Find NCS groups from input model: 5.370 Set up NCS constraints: 0.930 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: 0.020 Load rotamer database and sin/cos tables:2.330 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 289.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6730 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 : 0.004 0.113 87460 Z= 0.262 Angle : 0.723 14.673 118570 Z= 0.454 Chirality : 0.046 0.623 13600 Planarity : 0.004 0.072 15110 Dihedral : 16.531 77.583 31660 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 56.32 Ramachandran Plot: Outliers : 1.04 % Allowed : 6.99 % Favored : 91.96 % Rotamer: Outliers : 1.95 % Allowed : 27.05 % Favored : 71.00 % Cbeta Deviations : 0.09 % 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: -0.88 (0.08), residues: 11010 helix: 0.97 (0.08), residues: 4950 sheet: -2.10 (0.13), residues: 1570 loop : -1.78 (0.10), residues: 4490 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP A 243 HIS 0.013 0.001 HIS F 465 PHE 0.016 0.001 PHE A 406 TYR 0.030 0.001 TYR B 565 ARG 0.003 0.000 ARG D 137 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1060 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 177 poor density : 883 time to evaluate : 8.030 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 135 ASP cc_start: 0.8326 (OUTLIER) cc_final: 0.7988 (t70) REVERT: A 205 MET cc_start: 0.8637 (tpp) cc_final: 0.8430 (tpp) REVERT: A 495 GLN cc_start: 0.8131 (OUTLIER) cc_final: 0.7790 (pp30) REVERT: B 135 ASP cc_start: 0.8524 (OUTLIER) cc_final: 0.8266 (t70) REVERT: B 556 ARG cc_start: 0.3734 (OUTLIER) cc_final: 0.3390 (mtm180) REVERT: B 637 MET cc_start: 0.8095 (tpt) cc_final: 0.7546 (tpt) REVERT: B 759 ARG cc_start: 0.7640 (mtm-85) cc_final: 0.7426 (mtt-85) REVERT: C 133 LYS cc_start: 0.6561 (OUTLIER) cc_final: 0.6252 (ttpt) REVERT: C 332 LEU cc_start: 0.9194 (tp) cc_final: 0.8979 (tp) REVERT: C 495 GLN cc_start: 0.8255 (OUTLIER) cc_final: 0.8044 (pp30) REVERT: C 565 TYR cc_start: 0.6326 (OUTLIER) cc_final: 0.5545 (p90) REVERT: C 759 ARG cc_start: 0.7634 (mtm-85) cc_final: 0.7340 (mtt-85) REVERT: D 556 ARG cc_start: 0.3924 (OUTLIER) cc_final: 0.3688 (mtm180) REVERT: D 623 ILE cc_start: 0.6436 (OUTLIER) cc_final: 0.6039 (pt) REVERT: D 637 MET cc_start: 0.8352 (tpt) cc_final: 0.7852 (tpt) REVERT: E 133 LYS cc_start: 0.6560 (OUTLIER) cc_final: 0.6323 (ttpt) REVERT: E 495 GLN cc_start: 0.8319 (OUTLIER) cc_final: 0.8102 (pp30) REVERT: E 556 ARG cc_start: 0.3850 (OUTLIER) cc_final: 0.3564 (mtm-85) REVERT: E 623 ILE cc_start: 0.6806 (OUTLIER) cc_final: 0.6487 (pt) REVERT: E 759 ARG cc_start: 0.7697 (mtm-85) cc_final: 0.7440 (mtt-85) REVERT: F 133 LYS cc_start: 0.6637 (OUTLIER) cc_final: 0.6426 (ttpt) REVERT: F 135 ASP cc_start: 0.8331 (OUTLIER) cc_final: 0.7999 (t70) REVERT: F 205 MET cc_start: 0.8633 (tpp) cc_final: 0.8423 (tpp) REVERT: F 495 GLN cc_start: 0.8149 (OUTLIER) cc_final: 0.7796 (pp30) REVERT: G 135 ASP cc_start: 0.8517 (OUTLIER) cc_final: 0.8259 (t70) REVERT: G 556 ARG cc_start: 0.3676 (OUTLIER) cc_final: 0.3292 (mtm180) REVERT: G 637 MET cc_start: 0.8109 (tpt) cc_final: 0.7489 (tpt) REVERT: G 759 ARG cc_start: 0.7627 (mtm-85) cc_final: 0.7421 (mtt-85) REVERT: H 133 LYS cc_start: 0.6546 (OUTLIER) cc_final: 0.6242 (ttpt) REVERT: H 332 LEU cc_start: 0.9198 (tp) cc_final: 0.8983 (tp) REVERT: H 495 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.8038 (pp30) REVERT: H 759 ARG cc_start: 0.7640 (mtm-85) cc_final: 0.7351 (mtt-85) REVERT: I 133 LYS cc_start: 0.6571 (OUTLIER) cc_final: 0.5994 (ttpt) REVERT: I 623 ILE cc_start: 0.6541 (OUTLIER) cc_final: 0.6149 (pt) REVERT: I 637 MET cc_start: 0.8367 (tpt) cc_final: 0.7942 (tpt) REVERT: I 759 ARG cc_start: 0.7634 (mtm-85) cc_final: 0.7323 (mtt-85) REVERT: J 133 LYS cc_start: 0.6470 (OUTLIER) cc_final: 0.6240 (ttpt) REVERT: J 495 GLN cc_start: 0.8315 (OUTLIER) cc_final: 0.8069 (pp30) REVERT: J 556 ARG cc_start: 0.3864 (OUTLIER) cc_final: 0.3572 (mtm-85) REVERT: J 623 ILE cc_start: 0.6686 (OUTLIER) cc_final: 0.6375 (pt) REVERT: K 170 THR cc_start: 0.5631 (p) cc_final: 0.5364 (t) REVERT: K 229 MET cc_start: 0.6774 (tpp) cc_final: 0.6214 (mtp) REVERT: K 272 ASN cc_start: 0.6234 (t0) cc_final: 0.5874 (m-40) REVERT: K 280 GLU cc_start: 0.6299 (mm-30) cc_final: 0.5311 (pm20) REVERT: L 280 GLU cc_start: 0.6428 (mm-30) cc_final: 0.5134 (pm20) REVERT: M 126 PHE cc_start: 0.5496 (OUTLIER) cc_final: 0.5135 (m-80) REVERT: M 280 GLU cc_start: 0.6868 (mm-30) cc_final: 0.5519 (pm20) REVERT: N 126 PHE cc_start: 0.5488 (OUTLIER) cc_final: 0.5092 (m-80) REVERT: N 280 GLU cc_start: 0.5912 (mm-30) cc_final: 0.5215 (pm20) REVERT: O 280 GLU cc_start: 0.6106 (mm-30) cc_final: 0.4448 (pm20) REVERT: P 272 ASN cc_start: 0.6344 (t0) cc_final: 0.5944 (m-40) REVERT: P 280 GLU cc_start: 0.5580 (mm-30) cc_final: 0.4735 (pm20) REVERT: Q 280 GLU cc_start: 0.5436 (mm-30) cc_final: 0.4599 (pm20) REVERT: R 126 PHE cc_start: 0.5547 (OUTLIER) cc_final: 0.5067 (m-80) REVERT: R 170 THR cc_start: 0.5441 (p) cc_final: 0.5236 (t) REVERT: R 229 MET cc_start: 0.6939 (tpp) cc_final: 0.6528 (mtt) REVERT: R 280 GLU cc_start: 0.6125 (mm-30) cc_final: 0.5125 (pm20) REVERT: S 229 MET cc_start: 0.6745 (tpp) cc_final: 0.6445 (mtp) REVERT: S 280 GLU cc_start: 0.5680 (mm-30) cc_final: 0.5130 (pm20) REVERT: T 242 ASN cc_start: 0.2822 (p0) cc_final: 0.2360 (t0) REVERT: T 280 GLU cc_start: 0.6889 (mm-30) cc_final: 0.6422 (mp0) outliers start: 177 outliers final: 99 residues processed: 1048 average time/residue: 0.9891 time to fit residues: 1740.7538 Evaluate side-chains 778 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 650 time to evaluate : 7.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 215 HIS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 495 GLN Chi-restraints excluded: chain A residue 502 PHE Chi-restraints excluded: chain A residue 551 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 624 GLN Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 135 ASP Chi-restraints excluded: chain B residue 215 HIS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 498 ASP Chi-restraints excluded: chain B residue 551 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 556 ARG Chi-restraints excluded: chain B residue 564 ASN Chi-restraints excluded: chain B residue 565 TYR Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 624 GLN Chi-restraints excluded: chain C residue 133 LYS Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 135 ASP Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 498 ASP Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 551 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 562 LEU Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 623 ILE Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 135 ASP Chi-restraints excluded: chain D residue 215 HIS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 498 ASP Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 556 ARG Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 623 ILE Chi-restraints excluded: chain E residue 133 LYS Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 215 HIS Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 495 GLN Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 551 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 556 ARG Chi-restraints excluded: chain E residue 565 TYR Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 623 ILE Chi-restraints excluded: chain F residue 133 LYS Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 215 HIS Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 495 GLN Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 551 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 135 ASP Chi-restraints excluded: chain G residue 215 HIS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 551 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 556 ARG Chi-restraints excluded: chain G residue 565 TYR Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain H residue 133 LYS Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 135 ASP Chi-restraints excluded: chain H residue 331 LEU Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 495 GLN Chi-restraints excluded: chain H residue 498 ASP Chi-restraints excluded: chain H residue 502 PHE Chi-restraints excluded: chain H residue 551 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 623 ILE Chi-restraints excluded: chain I residue 133 LYS Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 135 ASP Chi-restraints excluded: chain I residue 215 HIS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 502 PHE Chi-restraints excluded: chain I residue 551 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 565 TYR Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 623 ILE Chi-restraints excluded: chain J residue 133 LYS Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 215 HIS Chi-restraints excluded: chain J residue 308 GLN Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 498 ASP Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 551 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 556 ARG Chi-restraints excluded: chain J residue 565 TYR Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 623 ILE Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain T residue 126 PHE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 937 optimal weight: 40.0000 chunk 841 optimal weight: 40.0000 chunk 466 optimal weight: 6.9990 chunk 287 optimal weight: 0.5980 chunk 567 optimal weight: 3.9990 chunk 449 optimal weight: 0.0970 chunk 870 optimal weight: 40.0000 chunk 336 optimal weight: 20.0000 chunk 529 optimal weight: 2.9990 chunk 647 optimal weight: 3.9990 chunk 1008 optimal weight: 40.0000 overall best weight: 2.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 564 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 225 GLN C 308 GLN ** C 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 564 ASN ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 308 GLN ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 624 GLN ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 624 GLN ** E 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 624 GLN ** F 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 225 GLN G 308 GLN ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 624 GLN ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 225 GLN H 308 GLN ** H 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 624 GLN ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 308 GLN ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 624 GLN ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 624 GLN ** J 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 93 ASN ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6811 moved from start: 0.0975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 87460 Z= 0.311 Angle : 0.586 8.707 118570 Z= 0.300 Chirality : 0.037 0.193 13600 Planarity : 0.003 0.060 15110 Dihedral : 7.113 59.332 12405 Min Nonbonded Distance : 1.716 Molprobity Statistics. All-atom Clashscore : 55.02 Ramachandran Plot: Outliers : 0.36 % Allowed : 8.49 % Favored : 91.14 % Rotamer: Outliers : 4.35 % Allowed : 27.21 % Favored : 68.45 % 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: -0.86 (0.08), residues: 11010 helix: 1.01 (0.08), residues: 4980 sheet: -2.09 (0.13), residues: 1580 loop : -1.81 (0.09), residues: 4450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP G 959 HIS 0.010 0.001 HIS J 465 PHE 0.023 0.002 PHE B 568 TYR 0.024 0.001 TYR C 565 ARG 0.005 0.000 ARG E 327 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1080 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 395 poor density : 685 time to evaluate : 8.128 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 MET cc_start: 0.8514 (tpp) cc_final: 0.8310 (tpp) REVERT: A 425 GLN cc_start: 0.8251 (OUTLIER) cc_final: 0.6721 (mp10) REVERT: A 495 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.7958 (pp30) REVERT: A 600 ILE cc_start: 0.8793 (mp) cc_final: 0.8486 (mm) REVERT: A 755 ASP cc_start: 0.7148 (OUTLIER) cc_final: 0.6526 (t70) REVERT: A 759 ARG cc_start: 0.7617 (mtm180) cc_final: 0.7413 (mtm-85) REVERT: B 425 GLN cc_start: 0.8292 (OUTLIER) cc_final: 0.7283 (mp10) REVERT: B 567 LYS cc_start: 0.6741 (OUTLIER) cc_final: 0.6440 (ttpp) REVERT: B 624 GLN cc_start: 0.7377 (OUTLIER) cc_final: 0.6978 (pt0) REVERT: B 637 MET cc_start: 0.8306 (tpt) cc_final: 0.7533 (tpt) REVERT: B 755 ASP cc_start: 0.6863 (OUTLIER) cc_final: 0.6564 (t70) REVERT: C 135 ASP cc_start: 0.8258 (OUTLIER) cc_final: 0.8021 (t0) REVERT: C 332 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.9023 (tp) REVERT: C 425 GLN cc_start: 0.8318 (OUTLIER) cc_final: 0.7321 (mp10) REVERT: C 495 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.8144 (pp30) REVERT: C 565 TYR cc_start: 0.6140 (OUTLIER) cc_final: 0.5114 (p90) REVERT: C 755 ASP cc_start: 0.6827 (OUTLIER) cc_final: 0.6205 (t70) REVERT: D 135 ASP cc_start: 0.8266 (OUTLIER) cc_final: 0.7999 (m-30) REVERT: D 142 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8663 (tptm) REVERT: D 329 ASP cc_start: 0.9168 (OUTLIER) cc_final: 0.8898 (t0) REVERT: D 425 GLN cc_start: 0.8387 (OUTLIER) cc_final: 0.6906 (mp10) REVERT: D 600 ILE cc_start: 0.8943 (mp) cc_final: 0.8385 (mp) REVERT: E 425 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.6770 (mp10) REVERT: E 495 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.7948 (pp30) REVERT: E 755 ASP cc_start: 0.6762 (OUTLIER) cc_final: 0.6421 (t0) REVERT: F 142 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8560 (tptm) REVERT: F 205 MET cc_start: 0.8518 (tpp) cc_final: 0.8260 (tpp) REVERT: F 425 GLN cc_start: 0.8207 (OUTLIER) cc_final: 0.6600 (mp10) REVERT: F 495 GLN cc_start: 0.8407 (OUTLIER) cc_final: 0.7907 (pp30) REVERT: F 498 ASP cc_start: 0.8299 (OUTLIER) cc_final: 0.8097 (t0) REVERT: F 600 ILE cc_start: 0.8796 (mp) cc_final: 0.8484 (mm) REVERT: F 755 ASP cc_start: 0.7148 (OUTLIER) cc_final: 0.6533 (t70) REVERT: F 759 ARG cc_start: 0.7610 (mtm180) cc_final: 0.7404 (mtm-85) REVERT: G 425 GLN cc_start: 0.8292 (OUTLIER) cc_final: 0.7285 (mp10) REVERT: G 587 GLU cc_start: 0.8252 (OUTLIER) cc_final: 0.7863 (pm20) REVERT: G 637 MET cc_start: 0.8351 (tpt) cc_final: 0.7506 (tpt) REVERT: G 755 ASP cc_start: 0.6867 (OUTLIER) cc_final: 0.6571 (t70) REVERT: H 135 ASP cc_start: 0.8235 (OUTLIER) cc_final: 0.8014 (t0) REVERT: H 332 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.9022 (tp) REVERT: H 425 GLN cc_start: 0.8341 (OUTLIER) cc_final: 0.7337 (mp10) REVERT: H 495 GLN cc_start: 0.8497 (OUTLIER) cc_final: 0.8159 (pp30) REVERT: H 622 GLN cc_start: 0.5814 (OUTLIER) cc_final: 0.5607 (pp30) REVERT: H 755 ASP cc_start: 0.6816 (OUTLIER) cc_final: 0.6202 (t70) REVERT: I 135 ASP cc_start: 0.8216 (OUTLIER) cc_final: 0.7976 (m-30) REVERT: I 142 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8602 (tptm) REVERT: I 329 ASP cc_start: 0.9179 (OUTLIER) cc_final: 0.8933 (t0) REVERT: I 425 GLN cc_start: 0.8428 (OUTLIER) cc_final: 0.6976 (mp10) REVERT: I 600 ILE cc_start: 0.8938 (mp) cc_final: 0.8396 (mp) REVERT: I 623 ILE cc_start: 0.6763 (OUTLIER) cc_final: 0.6406 (pt) REVERT: I 755 ASP cc_start: 0.6869 (OUTLIER) cc_final: 0.6458 (t70) REVERT: J 425 GLN cc_start: 0.8341 (OUTLIER) cc_final: 0.6835 (mp10) REVERT: J 495 GLN cc_start: 0.8506 (OUTLIER) cc_final: 0.7965 (pp30) REVERT: K 229 MET cc_start: 0.6742 (tpp) cc_final: 0.6109 (mtp) REVERT: K 272 ASN cc_start: 0.6133 (t0) cc_final: 0.5689 (m-40) REVERT: K 280 GLU cc_start: 0.6362 (mm-30) cc_final: 0.5324 (pm20) REVERT: L 280 GLU cc_start: 0.6418 (mm-30) cc_final: 0.5117 (pm20) REVERT: M 126 PHE cc_start: 0.5513 (OUTLIER) cc_final: 0.5192 (m-80) REVERT: M 280 GLU cc_start: 0.6858 (mm-30) cc_final: 0.5409 (pm20) REVERT: M 295 MET cc_start: 0.4990 (mmt) cc_final: 0.4511 (mmt) REVERT: N 126 PHE cc_start: 0.5634 (OUTLIER) cc_final: 0.5276 (m-80) REVERT: N 280 GLU cc_start: 0.6028 (mm-30) cc_final: 0.5236 (pm20) REVERT: O 280 GLU cc_start: 0.6103 (mm-30) cc_final: 0.4429 (pm20) REVERT: P 229 MET cc_start: 0.6731 (tpp) cc_final: 0.6142 (mtp) REVERT: P 280 GLU cc_start: 0.5404 (mm-30) cc_final: 0.4797 (mp0) REVERT: Q 280 GLU cc_start: 0.5659 (mm-30) cc_final: 0.4792 (pm20) REVERT: R 126 PHE cc_start: 0.5882 (OUTLIER) cc_final: 0.5459 (m-80) REVERT: R 229 MET cc_start: 0.7005 (tpp) cc_final: 0.6558 (mtt) REVERT: R 280 GLU cc_start: 0.5931 (mm-30) cc_final: 0.5264 (mp0) REVERT: S 229 MET cc_start: 0.6829 (tpp) cc_final: 0.6472 (mtp) REVERT: S 280 GLU cc_start: 0.5661 (mm-30) cc_final: 0.5091 (pm20) REVERT: T 242 ASN cc_start: 0.2925 (p0) cc_final: 0.2391 (t0) REVERT: T 280 GLU cc_start: 0.6933 (mm-30) cc_final: 0.6449 (mp0) outliers start: 395 outliers final: 244 residues processed: 1013 average time/residue: 0.9843 time to fit residues: 1729.4237 Evaluate side-chains 902 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 289 poor density : 613 time to evaluate : 7.812 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 253 PHE Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 495 GLN Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 624 GLN Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 234 ILE Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 425 GLN Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 498 ASP Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 567 LYS Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 624 GLN Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 755 ASP Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 135 ASP Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 225 GLN Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 329 ASP Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 332 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 498 ASP Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 755 ASP Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 135 ASP Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 220 HIS Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 329 ASP Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 472 LEU Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 498 ASP Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 561 LEU Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 623 ILE Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 220 HIS Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 472 LEU Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 495 GLN Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 755 ASP Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 253 PHE Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 472 LEU Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 495 GLN Chi-restraints excluded: chain F residue 498 ASP Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 563 GLU Chi-restraints excluded: chain F residue 565 TYR Chi-restraints excluded: chain F residue 580 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 622 GLN Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 225 GLN Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 425 GLN Chi-restraints excluded: chain G residue 447 LEU Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 755 ASP Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 135 ASP Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 225 GLN Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 329 ASP Chi-restraints excluded: chain H residue 332 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 495 GLN Chi-restraints excluded: chain H residue 498 ASP Chi-restraints excluded: chain H residue 502 PHE Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 563 GLU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 622 GLN Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 755 ASP Chi-restraints excluded: chain H residue 775 LEU Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 135 ASP Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 220 HIS Chi-restraints excluded: chain I residue 234 ILE Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 272 LEU Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 329 ASP Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 498 ASP Chi-restraints excluded: chain I residue 502 PHE Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 563 GLU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 623 ILE Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 755 ASP Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 220 HIS Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 272 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 498 ASP Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain Q residue 152 MET Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain S residue 211 ASN Chi-restraints excluded: chain T residue 126 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 560 optimal weight: 0.9990 chunk 312 optimal weight: 20.0000 chunk 838 optimal weight: 30.0000 chunk 686 optimal weight: 10.0000 chunk 278 optimal weight: 0.9980 chunk 1009 optimal weight: 9.9990 chunk 1090 optimal weight: 40.0000 chunk 899 optimal weight: 9.9990 chunk 1001 optimal weight: 7.9990 chunk 344 optimal weight: 0.8980 chunk 810 optimal weight: 10.0000 overall best weight: 4.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 215 HIS ** A 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 215 HIS F 225 GLN ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 166 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6897 moved from start: 0.1574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.079 87460 Z= 0.514 Angle : 0.739 13.172 118570 Z= 0.368 Chirality : 0.041 0.244 13600 Planarity : 0.004 0.064 15110 Dihedral : 6.987 59.195 12286 Min Nonbonded Distance : 1.512 Molprobity Statistics. All-atom Clashscore : 61.11 Ramachandran Plot: Outliers : 0.35 % Allowed : 10.10 % Favored : 89.55 % Rotamer: Outliers : 7.99 % Allowed : 26.15 % Favored : 65.86 % 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: -1.14 (0.08), residues: 11010 helix: 0.82 (0.08), residues: 4910 sheet: -2.16 (0.13), residues: 1580 loop : -1.99 (0.09), residues: 4520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP I 959 HIS 0.008 0.001 HIS B 367 PHE 0.021 0.002 PHE E 484 TYR 0.022 0.002 TYR D 591 ARG 0.004 0.001 ARG F 327 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1338 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 726 poor density : 612 time to evaluate : 7.845 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 172 ARG cc_start: 0.7449 (OUTLIER) cc_final: 0.7194 (mtm-85) REVERT: A 495 GLN cc_start: 0.8496 (OUTLIER) cc_final: 0.7991 (pp30) REVERT: A 630 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9054 (mm) REVERT: A 755 ASP cc_start: 0.7155 (OUTLIER) cc_final: 0.6667 (t0) REVERT: B 205 MET cc_start: 0.8711 (tpp) cc_final: 0.8448 (tpp) REVERT: B 262 ARG cc_start: 0.8981 (OUTLIER) cc_final: 0.8590 (tmm-80) REVERT: B 470 CYS cc_start: 0.7674 (OUTLIER) cc_final: 0.7458 (t) REVERT: C 135 ASP cc_start: 0.8261 (OUTLIER) cc_final: 0.7885 (t70) REVERT: C 414 VAL cc_start: 0.8693 (OUTLIER) cc_final: 0.8475 (t) REVERT: C 495 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.8146 (pp30) REVERT: C 565 TYR cc_start: 0.6125 (OUTLIER) cc_final: 0.4763 (p90) REVERT: C 746 LEU cc_start: 0.4821 (OUTLIER) cc_final: 0.4552 (tp) REVERT: C 755 ASP cc_start: 0.6767 (OUTLIER) cc_final: 0.6344 (t0) REVERT: D 142 LYS cc_start: 0.8937 (OUTLIER) cc_final: 0.8658 (tptm) REVERT: D 755 ASP cc_start: 0.7192 (OUTLIER) cc_final: 0.6839 (t0) REVERT: E 153 ASP cc_start: 0.8504 (OUTLIER) cc_final: 0.8207 (m-30) REVERT: E 414 VAL cc_start: 0.8820 (OUTLIER) cc_final: 0.8517 (t) REVERT: E 470 CYS cc_start: 0.7633 (OUTLIER) cc_final: 0.7429 (t) REVERT: E 630 LEU cc_start: 0.9359 (OUTLIER) cc_final: 0.9085 (mm) REVERT: F 142 LYS cc_start: 0.8980 (OUTLIER) cc_final: 0.8647 (tptm) REVERT: F 172 ARG cc_start: 0.7446 (OUTLIER) cc_final: 0.7162 (mtm-85) REVERT: F 495 GLN cc_start: 0.8517 (OUTLIER) cc_final: 0.8008 (pp30) REVERT: F 630 LEU cc_start: 0.9287 (OUTLIER) cc_final: 0.8997 (mm) REVERT: F 755 ASP cc_start: 0.7069 (OUTLIER) cc_final: 0.6579 (t0) REVERT: G 135 ASP cc_start: 0.8170 (OUTLIER) cc_final: 0.7812 (t70) REVERT: G 205 MET cc_start: 0.8715 (tpp) cc_final: 0.8443 (tpp) REVERT: G 262 ARG cc_start: 0.8983 (OUTLIER) cc_final: 0.8593 (tmm-80) REVERT: G 470 CYS cc_start: 0.7669 (OUTLIER) cc_final: 0.7458 (t) REVERT: G 904 LEU cc_start: 0.7187 (mt) cc_final: 0.6965 (mt) REVERT: H 135 ASP cc_start: 0.8272 (OUTLIER) cc_final: 0.7880 (t70) REVERT: H 414 VAL cc_start: 0.8690 (OUTLIER) cc_final: 0.8472 (t) REVERT: H 495 GLN cc_start: 0.8543 (OUTLIER) cc_final: 0.8133 (pp30) REVERT: H 746 LEU cc_start: 0.4829 (OUTLIER) cc_final: 0.4549 (tp) REVERT: H 755 ASP cc_start: 0.6783 (OUTLIER) cc_final: 0.6356 (t0) REVERT: I 142 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8672 (tptm) REVERT: J 153 ASP cc_start: 0.8508 (OUTLIER) cc_final: 0.8214 (m-30) REVERT: J 414 VAL cc_start: 0.8816 (OUTLIER) cc_final: 0.8515 (t) REVERT: J 495 GLN cc_start: 0.8611 (OUTLIER) cc_final: 0.8051 (pp30) REVERT: J 622 GLN cc_start: 0.5671 (OUTLIER) cc_final: 0.5469 (tm-30) REVERT: J 630 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9095 (mm) REVERT: J 904 LEU cc_start: 0.7270 (mt) cc_final: 0.6965 (mt) REVERT: K 229 MET cc_start: 0.6747 (tpp) cc_final: 0.6062 (mtp) REVERT: K 280 GLU cc_start: 0.6424 (mm-30) cc_final: 0.5207 (pm20) REVERT: L 280 GLU cc_start: 0.6418 (mm-30) cc_final: 0.5054 (pm20) REVERT: M 126 PHE cc_start: 0.5839 (OUTLIER) cc_final: 0.5412 (m-80) REVERT: M 280 GLU cc_start: 0.6843 (mm-30) cc_final: 0.5486 (pm20) REVERT: N 126 PHE cc_start: 0.5796 (OUTLIER) cc_final: 0.5370 (m-80) REVERT: N 280 GLU cc_start: 0.5964 (mm-30) cc_final: 0.4968 (pm20) REVERT: O 280 GLU cc_start: 0.6237 (mm-30) cc_final: 0.4395 (pm20) REVERT: P 229 MET cc_start: 0.6890 (tpp) cc_final: 0.6240 (mtp) REVERT: P 280 GLU cc_start: 0.5675 (mm-30) cc_final: 0.4925 (mp0) REVERT: Q 280 GLU cc_start: 0.5802 (mm-30) cc_final: 0.4854 (pm20) REVERT: R 126 PHE cc_start: 0.5849 (OUTLIER) cc_final: 0.5300 (m-80) REVERT: R 229 MET cc_start: 0.6850 (tpp) cc_final: 0.6451 (mtt) REVERT: R 280 GLU cc_start: 0.5706 (mm-30) cc_final: 0.4883 (mp0) REVERT: S 229 MET cc_start: 0.6777 (tpp) cc_final: 0.6367 (mtp) REVERT: S 280 GLU cc_start: 0.5663 (mm-30) cc_final: 0.4962 (pm20) REVERT: T 280 GLU cc_start: 0.7014 (mm-30) cc_final: 0.6532 (mp0) outliers start: 726 outliers final: 492 residues processed: 1263 average time/residue: 0.9541 time to fit residues: 2061.7870 Evaluate side-chains 1089 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 532 poor density : 557 time to evaluate : 8.000 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 165 ASN Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 172 ARG Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 215 HIS Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 253 PHE Chi-restraints excluded: chain A residue 262 ARG Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 329 ASP Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 336 ILE Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 399 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 413 LEU Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 420 THR Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 436 SER Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 495 GLN Chi-restraints excluded: chain A residue 498 ASP Chi-restraints excluded: chain A residue 502 PHE Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 624 GLN Chi-restraints excluded: chain A residue 630 LEU Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 775 LEU Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 165 ASN Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 177 HIS Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 215 HIS Chi-restraints excluded: chain B residue 234 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 262 ARG Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 300 LEU Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 399 ILE Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 420 THR Chi-restraints excluded: chain B residue 436 SER Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 498 ASP Chi-restraints excluded: chain B residue 524 THR Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 580 LEU Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 624 GLN Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 671 GLU Chi-restraints excluded: chain B residue 676 VAL Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 797 ASN Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 135 ASP Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 177 HIS Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 248 LEU Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 262 ARG Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 399 ILE Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 420 THR Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 498 ASP Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 524 THR Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 624 GLN Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 664 MET Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 746 LEU Chi-restraints excluded: chain C residue 755 ASP Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 ARG Chi-restraints excluded: chain D residue 147 ARG Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 262 ARG Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 300 LEU Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 399 ILE Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 420 THR Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 436 SER Chi-restraints excluded: chain D residue 472 LEU Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 498 ASP Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 561 LEU Chi-restraints excluded: chain D residue 563 GLU Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 592 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 623 ILE Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 736 VAL Chi-restraints excluded: chain D residue 755 ASP Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 145 ARG Chi-restraints excluded: chain E residue 147 ARG Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 262 ARG Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 363 ASP Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 399 ILE Chi-restraints excluded: chain E residue 413 LEU Chi-restraints excluded: chain E residue 414 VAL Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 447 LEU Chi-restraints excluded: chain E residue 470 CYS Chi-restraints excluded: chain E residue 472 LEU Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 524 THR Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 561 LEU Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 577 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 596 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 630 LEU Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 165 ASN Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 172 ARG Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 215 HIS Chi-restraints excluded: chain F residue 225 GLN Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 253 PHE Chi-restraints excluded: chain F residue 262 ARG Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 300 LEU Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 329 ASP Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 335 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 399 ILE Chi-restraints excluded: chain F residue 413 LEU Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 420 THR Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 436 SER Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 472 LEU Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 495 GLN Chi-restraints excluded: chain F residue 498 ASP Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 561 LEU Chi-restraints excluded: chain F residue 563 GLU Chi-restraints excluded: chain F residue 577 VAL Chi-restraints excluded: chain F residue 580 LEU Chi-restraints excluded: chain F residue 583 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 630 LEU Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 765 LEU Chi-restraints excluded: chain F residue 775 LEU Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 135 ASP Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 165 ASN Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 177 HIS Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 215 HIS Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 262 ARG Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 399 ILE Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 420 THR Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 447 LEU Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 498 ASP Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 524 THR Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 577 VAL Chi-restraints excluded: chain G residue 580 LEU Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 671 GLU Chi-restraints excluded: chain G residue 676 VAL Chi-restraints excluded: chain G residue 681 LEU Chi-restraints excluded: chain G residue 775 LEU Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 135 ASP Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 177 HIS Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 248 LEU Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 262 ARG Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 300 LEU Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 321 ASP Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 399 ILE Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 420 THR Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 495 GLN Chi-restraints excluded: chain H residue 498 ASP Chi-restraints excluded: chain H residue 502 PHE Chi-restraints excluded: chain H residue 524 THR Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 561 LEU Chi-restraints excluded: chain H residue 563 GLU Chi-restraints excluded: chain H residue 577 VAL Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 664 MET Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 746 LEU Chi-restraints excluded: chain H residue 755 ASP Chi-restraints excluded: chain H residue 775 LEU Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 147 ARG Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 234 ILE Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 262 ARG Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 297 ILE Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 399 ILE Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 420 THR Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 436 SER Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 498 ASP Chi-restraints excluded: chain I residue 502 PHE Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 561 LEU Chi-restraints excluded: chain I residue 563 GLU Chi-restraints excluded: chain I residue 577 VAL Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 592 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 623 ILE Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 736 VAL Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 145 ARG Chi-restraints excluded: chain J residue 147 ARG Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 262 ARG Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 272 LEU Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 363 ASP Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 399 ILE Chi-restraints excluded: chain J residue 407 THR Chi-restraints excluded: chain J residue 413 LEU Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 472 LEU Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 498 ASP Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 561 LEU Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 577 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 596 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 630 LEU Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 736 VAL Chi-restraints excluded: chain J residue 775 LEU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain Q residue 152 MET Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain T residue 126 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 997 optimal weight: 40.0000 chunk 759 optimal weight: 30.0000 chunk 524 optimal weight: 2.9990 chunk 111 optimal weight: 0.9990 chunk 481 optimal weight: 2.9990 chunk 678 optimal weight: 7.9990 chunk 1013 optimal weight: 9.9990 chunk 1072 optimal weight: 20.0000 chunk 529 optimal weight: 0.9990 chunk 960 optimal weight: 4.9990 chunk 289 optimal weight: 0.9980 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 308 GLN ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 225 GLN ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 495 GLN ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 495 GLN ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6816 moved from start: 0.1614 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 87460 Z= 0.244 Angle : 0.543 9.264 118570 Z= 0.280 Chirality : 0.037 0.186 13600 Planarity : 0.003 0.062 15110 Dihedral : 6.486 59.893 12276 Min Nonbonded Distance : 1.685 Molprobity Statistics. All-atom Clashscore : 54.88 Ramachandran Plot: Outliers : 0.28 % Allowed : 7.90 % Favored : 91.82 % Rotamer: Outliers : 5.69 % Allowed : 28.47 % Favored : 65.84 % 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: -0.84 (0.08), residues: 11010 helix: 1.11 (0.08), residues: 4890 sheet: -2.06 (0.13), residues: 1580 loop : -1.86 (0.09), residues: 4540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP J 243 HIS 0.021 0.001 HIS A 215 PHE 0.017 0.001 PHE H 734 TYR 0.013 0.001 TYR C 565 ARG 0.002 0.000 ARG A 556 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1134 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 517 poor density : 617 time to evaluate : 7.911 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 205 MET cc_start: 0.8626 (tpp) cc_final: 0.8271 (tpp) REVERT: A 495 GLN cc_start: 0.8393 (OUTLIER) cc_final: 0.8081 (pp30) REVERT: A 755 ASP cc_start: 0.6945 (OUTLIER) cc_final: 0.6503 (t0) REVERT: B 205 MET cc_start: 0.8726 (tpp) cc_final: 0.8478 (tpp) REVERT: B 380 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7616 (tm-30) REVERT: B 470 CYS cc_start: 0.7512 (OUTLIER) cc_final: 0.7254 (t) REVERT: B 495 GLN cc_start: 0.8414 (OUTLIER) cc_final: 0.7718 (pp30) REVERT: B 498 ASP cc_start: 0.8222 (OUTLIER) cc_final: 0.7878 (t0) REVERT: B 637 MET cc_start: 0.8369 (tpt) cc_final: 0.7437 (tpt) REVERT: C 425 GLN cc_start: 0.8228 (OUTLIER) cc_final: 0.7197 (mp10) REVERT: C 495 GLN cc_start: 0.8519 (OUTLIER) cc_final: 0.8283 (pp30) REVERT: C 565 TYR cc_start: 0.5992 (OUTLIER) cc_final: 0.4621 (p90) REVERT: C 755 ASP cc_start: 0.6736 (OUTLIER) cc_final: 0.6224 (t0) REVERT: D 142 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8529 (tptm) REVERT: D 145 ARG cc_start: 0.8965 (OUTLIER) cc_final: 0.8603 (ttp-170) REVERT: D 425 GLN cc_start: 0.8399 (OUTLIER) cc_final: 0.6717 (mp10) REVERT: D 495 GLN cc_start: 0.8488 (OUTLIER) cc_final: 0.7688 (pp30) REVERT: D 622 GLN cc_start: 0.5700 (OUTLIER) cc_final: 0.5466 (tm-30) REVERT: D 623 ILE cc_start: 0.7017 (OUTLIER) cc_final: 0.6653 (pt) REVERT: D 755 ASP cc_start: 0.7066 (OUTLIER) cc_final: 0.6443 (t0) REVERT: D 759 ARG cc_start: 0.7611 (mtm180) cc_final: 0.7360 (mtm180) REVERT: E 153 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8161 (m-30) REVERT: E 425 GLN cc_start: 0.8221 (OUTLIER) cc_final: 0.6563 (mp10) REVERT: F 142 LYS cc_start: 0.8821 (OUTLIER) cc_final: 0.8527 (tptm) REVERT: F 205 MET cc_start: 0.8631 (tpp) cc_final: 0.8273 (tpp) REVERT: F 495 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.8104 (pp30) REVERT: F 755 ASP cc_start: 0.6937 (OUTLIER) cc_final: 0.6511 (t0) REVERT: G 380 GLU cc_start: 0.7988 (tm-30) cc_final: 0.7616 (tm-30) REVERT: G 470 CYS cc_start: 0.7519 (OUTLIER) cc_final: 0.7261 (t) REVERT: G 587 GLU cc_start: 0.8495 (OUTLIER) cc_final: 0.8184 (pm20) REVERT: G 637 MET cc_start: 0.8427 (tpt) cc_final: 0.7478 (tpt) REVERT: H 425 GLN cc_start: 0.8237 (OUTLIER) cc_final: 0.7131 (mp10) REVERT: H 495 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8273 (pp30) REVERT: H 553 LEU cc_start: 0.8155 (mt) cc_final: 0.7929 (mt) REVERT: H 755 ASP cc_start: 0.6838 (OUTLIER) cc_final: 0.6339 (t0) REVERT: I 142 LYS cc_start: 0.8840 (OUTLIER) cc_final: 0.8465 (tptm) REVERT: I 425 GLN cc_start: 0.8396 (OUTLIER) cc_final: 0.6675 (mp10) REVERT: I 622 GLN cc_start: 0.5807 (OUTLIER) cc_final: 0.5588 (pp30) REVERT: J 153 ASP cc_start: 0.8400 (OUTLIER) cc_final: 0.8159 (m-30) REVERT: J 425 GLN cc_start: 0.8211 (OUTLIER) cc_final: 0.6554 (mp10) REVERT: J 495 GLN cc_start: 0.8508 (OUTLIER) cc_final: 0.7964 (pp30) REVERT: J 622 GLN cc_start: 0.5471 (OUTLIER) cc_final: 0.5222 (pp30) REVERT: J 904 LEU cc_start: 0.7272 (mt) cc_final: 0.6979 (mt) REVERT: K 229 MET cc_start: 0.6688 (tpp) cc_final: 0.6046 (mtp) REVERT: K 280 GLU cc_start: 0.6464 (mm-30) cc_final: 0.5195 (pm20) REVERT: L 247 CYS cc_start: 0.2539 (OUTLIER) cc_final: 0.2199 (t) REVERT: L 280 GLU cc_start: 0.6308 (mm-30) cc_final: 0.5023 (pm20) REVERT: M 126 PHE cc_start: 0.5715 (OUTLIER) cc_final: 0.5228 (m-80) REVERT: M 280 GLU cc_start: 0.6837 (mm-30) cc_final: 0.5454 (pm20) REVERT: N 126 PHE cc_start: 0.5721 (OUTLIER) cc_final: 0.5236 (m-80) REVERT: N 280 GLU cc_start: 0.5987 (mm-30) cc_final: 0.4970 (pm20) REVERT: P 229 MET cc_start: 0.6854 (tpp) cc_final: 0.6190 (mtp) REVERT: P 280 GLU cc_start: 0.5589 (mm-30) cc_final: 0.4627 (pm20) REVERT: Q 280 GLU cc_start: 0.5788 (mm-30) cc_final: 0.4843 (pm20) REVERT: R 126 PHE cc_start: 0.5883 (OUTLIER) cc_final: 0.5320 (m-80) REVERT: R 229 MET cc_start: 0.6854 (tpp) cc_final: 0.6460 (mtt) REVERT: R 280 GLU cc_start: 0.5746 (mm-30) cc_final: 0.4927 (mp0) REVERT: S 229 MET cc_start: 0.6785 (tpp) cc_final: 0.6348 (mtp) REVERT: S 280 GLU cc_start: 0.5659 (mm-30) cc_final: 0.4963 (pm20) REVERT: T 280 GLU cc_start: 0.6938 (mm-30) cc_final: 0.6461 (mp0) outliers start: 517 outliers final: 380 residues processed: 1081 average time/residue: 0.9396 time to fit residues: 1756.7922 Evaluate side-chains 997 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 417 poor density : 580 time to evaluate : 7.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 177 HIS Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 272 LEU Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 297 ILE Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 414 VAL Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 448 SER Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 495 GLN Chi-restraints excluded: chain A residue 502 PHE Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 225 GLN Chi-restraints excluded: chain B residue 234 ILE Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 330 ILE Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 495 GLN Chi-restraints excluded: chain B residue 498 ASP Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 624 GLN Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 676 VAL Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 797 ASN Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 194 LYS Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 652 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 755 ASP Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 135 ASP Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 145 ARG Chi-restraints excluded: chain D residue 147 ARG Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 177 HIS Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 448 SER Chi-restraints excluded: chain D residue 472 LEU Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 495 GLN Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 622 GLN Chi-restraints excluded: chain D residue 623 ILE Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 676 VAL Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 755 ASP Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 147 ARG Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 177 HIS Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 472 LEU Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 561 LEU Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 177 HIS Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 472 LEU Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 495 GLN Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 561 LEU Chi-restraints excluded: chain F residue 563 GLU Chi-restraints excluded: chain F residue 580 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 652 LYS Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 ASP Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 558 VAL Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 676 VAL Chi-restraints excluded: chain G residue 681 LEU Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 153 ASP Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 194 LYS Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 331 LEU Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 495 GLN Chi-restraints excluded: chain H residue 502 PHE Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 563 GLU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 652 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 755 ASP Chi-restraints excluded: chain H residue 775 LEU Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 135 ASP Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 177 HIS Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 234 ILE Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 448 SER Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 502 PHE Chi-restraints excluded: chain I residue 532 MET Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 622 GLN Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 676 VAL Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 147 ARG Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 177 HIS Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 498 ASP Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 561 LEU Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain L residue 247 CYS Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 242 ASN Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain T residue 126 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 893 optimal weight: 40.0000 chunk 609 optimal weight: 4.9990 chunk 15 optimal weight: 0.6980 chunk 798 optimal weight: 7.9990 chunk 442 optimal weight: 0.4980 chunk 915 optimal weight: 30.0000 chunk 741 optimal weight: 20.0000 chunk 1 optimal weight: 2.9990 chunk 547 optimal weight: 2.9990 chunk 963 optimal weight: 30.0000 chunk 270 optimal weight: 0.9980 overall best weight: 1.6384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 225 GLN ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 480 GLN ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 225 GLN ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 495 GLN ** G 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 995 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 495 GLN ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 225 GLN ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6811 moved from start: 0.1743 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 87460 Z= 0.230 Angle : 0.520 7.599 118570 Z= 0.268 Chirality : 0.036 0.182 13600 Planarity : 0.003 0.060 15110 Dihedral : 6.277 59.461 12261 Min Nonbonded Distance : 1.732 Molprobity Statistics. All-atom Clashscore : 54.05 Ramachandran Plot: Outliers : 0.27 % Allowed : 8.02 % Favored : 91.71 % Rotamer: Outliers : 6.22 % Allowed : 27.83 % Favored : 65.95 % 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: -0.71 (0.08), residues: 11010 helix: 1.24 (0.08), residues: 4900 sheet: -2.03 (0.13), residues: 1580 loop : -1.81 (0.09), residues: 4530 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP J 243 HIS 0.010 0.001 HIS H 465 PHE 0.016 0.001 PHE H 734 TYR 0.012 0.001 TYR H 255 ARG 0.002 0.000 ARG A 327 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1179 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 565 poor density : 614 time to evaluate : 7.967 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 426 MET cc_start: 0.8009 (mtm) cc_final: 0.7581 (ttp) REVERT: A 495 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.8158 (pp30) REVERT: A 755 ASP cc_start: 0.6926 (OUTLIER) cc_final: 0.6489 (t0) REVERT: B 380 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7573 (tm-30) REVERT: B 425 GLN cc_start: 0.8238 (OUTLIER) cc_final: 0.7227 (mp10) REVERT: B 470 CYS cc_start: 0.7570 (OUTLIER) cc_final: 0.7325 (t) REVERT: B 498 ASP cc_start: 0.8442 (OUTLIER) cc_final: 0.8128 (t0) REVERT: B 637 MET cc_start: 0.8313 (tpt) cc_final: 0.7454 (tpt) REVERT: C 414 VAL cc_start: 0.8543 (OUTLIER) cc_final: 0.8287 (t) REVERT: C 425 GLN cc_start: 0.8191 (OUTLIER) cc_final: 0.7027 (mp10) REVERT: C 495 GLN cc_start: 0.8422 (OUTLIER) cc_final: 0.8197 (pp30) REVERT: C 516 LYS cc_start: 0.7945 (OUTLIER) cc_final: 0.7736 (mmmm) REVERT: C 565 TYR cc_start: 0.6043 (OUTLIER) cc_final: 0.4604 (p90) REVERT: C 755 ASP cc_start: 0.6819 (OUTLIER) cc_final: 0.6325 (t0) REVERT: D 142 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8628 (tptm) REVERT: D 425 GLN cc_start: 0.8374 (OUTLIER) cc_final: 0.6677 (mp10) REVERT: D 481 LYS cc_start: 0.8098 (OUTLIER) cc_final: 0.7747 (tttt) REVERT: D 622 GLN cc_start: 0.5705 (OUTLIER) cc_final: 0.5464 (tm-30) REVERT: E 153 ASP cc_start: 0.8415 (OUTLIER) cc_final: 0.8201 (m-30) REVERT: E 425 GLN cc_start: 0.8217 (OUTLIER) cc_final: 0.6583 (mp10) REVERT: F 142 LYS cc_start: 0.8832 (OUTLIER) cc_final: 0.8533 (tptm) REVERT: F 426 MET cc_start: 0.8004 (mtm) cc_final: 0.7604 (ttp) REVERT: F 755 ASP cc_start: 0.6917 (OUTLIER) cc_final: 0.6478 (t0) REVERT: G 205 MET cc_start: 0.8725 (tpp) cc_final: 0.8429 (tpp) REVERT: G 380 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7572 (tm-30) REVERT: G 425 GLN cc_start: 0.8234 (OUTLIER) cc_final: 0.7222 (mp10) REVERT: G 470 CYS cc_start: 0.7534 (OUTLIER) cc_final: 0.7274 (t) REVERT: G 495 GLN cc_start: 0.8445 (OUTLIER) cc_final: 0.7761 (pp30) REVERT: G 587 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8077 (pm20) REVERT: G 637 MET cc_start: 0.8466 (tpt) cc_final: 0.7518 (tpt) REVERT: H 414 VAL cc_start: 0.8541 (OUTLIER) cc_final: 0.8284 (t) REVERT: H 425 GLN cc_start: 0.8216 (OUTLIER) cc_final: 0.6994 (mp10) REVERT: H 495 GLN cc_start: 0.8451 (OUTLIER) cc_final: 0.8226 (pp30) REVERT: H 553 LEU cc_start: 0.8061 (mt) cc_final: 0.7859 (mt) REVERT: H 755 ASP cc_start: 0.6835 (OUTLIER) cc_final: 0.6342 (t0) REVERT: I 142 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8491 (tptm) REVERT: I 425 GLN cc_start: 0.8370 (OUTLIER) cc_final: 0.6676 (mp10) REVERT: I 495 GLN cc_start: 0.8449 (OUTLIER) cc_final: 0.7664 (pp30) REVERT: I 622 GLN cc_start: 0.5782 (OUTLIER) cc_final: 0.5527 (pp30) REVERT: J 153 ASP cc_start: 0.8412 (OUTLIER) cc_final: 0.8197 (m-30) REVERT: J 425 GLN cc_start: 0.8212 (OUTLIER) cc_final: 0.6592 (mp10) REVERT: J 495 GLN cc_start: 0.8395 (OUTLIER) cc_final: 0.8050 (pp30) REVERT: J 622 GLN cc_start: 0.5462 (OUTLIER) cc_final: 0.5187 (pp30) REVERT: K 280 GLU cc_start: 0.6462 (mm-30) cc_final: 0.5149 (pm20) REVERT: L 90 ASN cc_start: 0.5231 (p0) cc_final: 0.4616 (m-40) REVERT: L 280 GLU cc_start: 0.6284 (mm-30) cc_final: 0.4922 (pm20) REVERT: M 126 PHE cc_start: 0.5763 (OUTLIER) cc_final: 0.5256 (m-80) REVERT: M 280 GLU cc_start: 0.6849 (mm-30) cc_final: 0.5460 (pm20) REVERT: N 126 PHE cc_start: 0.5801 (OUTLIER) cc_final: 0.5258 (m-80) REVERT: N 280 GLU cc_start: 0.5998 (mm-30) cc_final: 0.5031 (pm20) REVERT: P 229 MET cc_start: 0.6919 (tpp) cc_final: 0.6246 (mtp) REVERT: P 280 GLU cc_start: 0.5589 (mm-30) cc_final: 0.4607 (pm20) REVERT: Q 229 MET cc_start: 0.6731 (tpp) cc_final: 0.6339 (mtt) REVERT: Q 280 GLU cc_start: 0.5715 (mm-30) cc_final: 0.4805 (pm20) REVERT: R 126 PHE cc_start: 0.5882 (OUTLIER) cc_final: 0.5290 (m-80) REVERT: R 229 MET cc_start: 0.6808 (tpp) cc_final: 0.6416 (mtt) REVERT: R 280 GLU cc_start: 0.5779 (mm-30) cc_final: 0.4956 (mp0) REVERT: R 290 ASP cc_start: 0.8103 (m-30) cc_final: 0.7872 (m-30) REVERT: S 229 MET cc_start: 0.6798 (tpp) cc_final: 0.6351 (mtp) REVERT: S 247 CYS cc_start: 0.1476 (OUTLIER) cc_final: 0.1085 (t) REVERT: S 280 GLU cc_start: 0.5714 (mm-30) cc_final: 0.5011 (pm20) REVERT: T 280 GLU cc_start: 0.6927 (mm-30) cc_final: 0.6449 (mp0) outliers start: 565 outliers final: 431 residues processed: 1109 average time/residue: 0.9297 time to fit residues: 1776.0113 Evaluate side-chains 1063 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 470 poor density : 593 time to evaluate : 7.729 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 225 GLN Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 495 GLN Chi-restraints excluded: chain A residue 502 PHE Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain A residue 1005 LEU Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 194 LYS Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 234 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 425 GLN Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 498 ASP Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 194 LYS Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 516 LYS Chi-restraints excluded: chain C residue 524 THR Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 560 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 652 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 676 VAL Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 755 ASP Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain C residue 1023 GLU Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 135 ASP Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 194 LYS Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 472 LEU Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 622 GLN Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 676 VAL Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LYS Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 225 GLN Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 499 VAL Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 524 THR Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 561 LEU Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 577 VAL Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 676 VAL Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 448 SER Chi-restraints excluded: chain F residue 472 LEU Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 561 LEU Chi-restraints excluded: chain F residue 563 GLU Chi-restraints excluded: chain F residue 577 VAL Chi-restraints excluded: chain F residue 580 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 652 LYS Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain F residue 1005 LEU Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LYS Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 425 GLN Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 495 GLN Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 584 VAL Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 681 LEU Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 153 ASP Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 331 LEU Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 495 GLN Chi-restraints excluded: chain H residue 516 LYS Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 583 LEU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 652 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 676 VAL Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 755 ASP Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 135 ASP Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LYS Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 234 ILE Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 272 LEU Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 495 GLN Chi-restraints excluded: chain I residue 499 VAL Chi-restraints excluded: chain I residue 502 PHE Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 532 MET Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 577 VAL Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 622 GLN Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 785 GLU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 194 LYS Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 220 HIS Chi-restraints excluded: chain J residue 225 GLN Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 561 LEU Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 577 VAL Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 676 VAL Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 777 LEU Chi-restraints excluded: chain J residue 987 MET Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 242 ASN Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 158 MET Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain S residue 247 CYS Chi-restraints excluded: chain T residue 126 PHE Chi-restraints excluded: chain T residue 242 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 360 optimal weight: 0.9980 chunk 966 optimal weight: 9.9990 chunk 212 optimal weight: 4.9990 chunk 629 optimal weight: 0.6980 chunk 264 optimal weight: 1.9990 chunk 1073 optimal weight: 20.0000 chunk 891 optimal weight: 20.0000 chunk 497 optimal weight: 30.0000 chunk 89 optimal weight: 0.6980 chunk 355 optimal weight: 2.9990 chunk 563 optimal weight: 6.9990 overall best weight: 1.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 391 GLN ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6801 moved from start: 0.1850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 87460 Z= 0.210 Angle : 0.502 7.556 118570 Z= 0.259 Chirality : 0.036 0.179 13600 Planarity : 0.003 0.059 15110 Dihedral : 6.058 59.068 12245 Min Nonbonded Distance : 1.741 Molprobity Statistics. All-atom Clashscore : 53.35 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.89 % Favored : 91.83 % Rotamer: Outliers : 6.73 % Allowed : 27.29 % Favored : 65.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.59 (0.08), residues: 11010 helix: 1.37 (0.08), residues: 4890 sheet: -2.00 (0.13), residues: 1580 loop : -1.76 (0.09), residues: 4540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP J 243 HIS 0.009 0.001 HIS H 465 PHE 0.014 0.001 PHE C 668 TYR 0.011 0.001 TYR H 255 ARG 0.002 0.000 ARG J 759 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1220 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 612 poor density : 608 time to evaluate : 8.127 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 426 MET cc_start: 0.8024 (mtm) cc_final: 0.7531 (ttp) REVERT: A 495 GLN cc_start: 0.8388 (OUTLIER) cc_final: 0.8168 (pp30) REVERT: A 516 LYS cc_start: 0.8215 (OUTLIER) cc_final: 0.7989 (mmmm) REVERT: A 755 ASP cc_start: 0.7045 (OUTLIER) cc_final: 0.6651 (t0) REVERT: B 380 GLU cc_start: 0.7910 (tm-30) cc_final: 0.7545 (tm-30) REVERT: B 425 GLN cc_start: 0.8293 (OUTLIER) cc_final: 0.7340 (mp10) REVERT: B 470 CYS cc_start: 0.7609 (OUTLIER) cc_final: 0.7351 (t) REVERT: B 637 MET cc_start: 0.8328 (tpt) cc_final: 0.7473 (tpt) REVERT: B 647 MET cc_start: 0.7780 (mmm) cc_final: 0.7407 (mmm) REVERT: C 414 VAL cc_start: 0.8515 (OUTLIER) cc_final: 0.8261 (t) REVERT: C 425 GLN cc_start: 0.8201 (OUTLIER) cc_final: 0.7034 (mp10) REVERT: C 495 GLN cc_start: 0.8441 (OUTLIER) cc_final: 0.8212 (pp30) REVERT: C 516 LYS cc_start: 0.7948 (OUTLIER) cc_final: 0.7741 (mmmm) REVERT: C 565 TYR cc_start: 0.6161 (OUTLIER) cc_final: 0.4596 (p90) REVERT: C 755 ASP cc_start: 0.6818 (OUTLIER) cc_final: 0.6312 (t0) REVERT: D 142 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.8473 (tptm) REVERT: D 425 GLN cc_start: 0.8343 (OUTLIER) cc_final: 0.6660 (mp10) REVERT: D 622 GLN cc_start: 0.5569 (OUTLIER) cc_final: 0.5355 (tm-30) REVERT: E 153 ASP cc_start: 0.8406 (OUTLIER) cc_final: 0.8187 (m-30) REVERT: E 414 VAL cc_start: 0.8516 (OUTLIER) cc_final: 0.8257 (t) REVERT: E 425 GLN cc_start: 0.8210 (OUTLIER) cc_final: 0.6647 (mp10) REVERT: F 142 LYS cc_start: 0.8822 (OUTLIER) cc_final: 0.8529 (tptm) REVERT: F 426 MET cc_start: 0.8042 (mtm) cc_final: 0.7539 (ttp) REVERT: F 516 LYS cc_start: 0.8217 (OUTLIER) cc_final: 0.7980 (mmmm) REVERT: F 755 ASP cc_start: 0.7041 (OUTLIER) cc_final: 0.6645 (t0) REVERT: G 205 MET cc_start: 0.8739 (tpp) cc_final: 0.8444 (tpp) REVERT: G 380 GLU cc_start: 0.7911 (tm-30) cc_final: 0.7545 (tm-30) REVERT: G 425 GLN cc_start: 0.8226 (OUTLIER) cc_final: 0.7263 (mp10) REVERT: G 470 CYS cc_start: 0.7557 (OUTLIER) cc_final: 0.7292 (t) REVERT: G 481 LYS cc_start: 0.8043 (OUTLIER) cc_final: 0.7775 (mttt) REVERT: G 587 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.8014 (pm20) REVERT: G 647 MET cc_start: 0.7773 (mmm) cc_final: 0.7405 (mmm) REVERT: H 414 VAL cc_start: 0.8512 (OUTLIER) cc_final: 0.8258 (t) REVERT: H 425 GLN cc_start: 0.8213 (OUTLIER) cc_final: 0.7047 (mp10) REVERT: H 495 GLN cc_start: 0.8466 (OUTLIER) cc_final: 0.8243 (pp30) REVERT: H 516 LYS cc_start: 0.7938 (OUTLIER) cc_final: 0.7722 (mmmm) REVERT: H 755 ASP cc_start: 0.6924 (OUTLIER) cc_final: 0.6446 (t0) REVERT: I 142 LYS cc_start: 0.8861 (OUTLIER) cc_final: 0.8498 (tptm) REVERT: I 425 GLN cc_start: 0.8323 (OUTLIER) cc_final: 0.6665 (mp10) REVERT: I 622 GLN cc_start: 0.5661 (OUTLIER) cc_final: 0.5425 (pp30) REVERT: J 153 ASP cc_start: 0.8405 (OUTLIER) cc_final: 0.8184 (m-30) REVERT: J 425 GLN cc_start: 0.8205 (OUTLIER) cc_final: 0.6643 (mp10) REVERT: J 495 GLN cc_start: 0.8383 (OUTLIER) cc_final: 0.8100 (pp30) REVERT: J 622 GLN cc_start: 0.5510 (OUTLIER) cc_final: 0.5266 (pp30) REVERT: K 280 GLU cc_start: 0.6470 (mm-30) cc_final: 0.5147 (pm20) REVERT: L 90 ASN cc_start: 0.5155 (p0) cc_final: 0.4582 (m-40) REVERT: L 280 GLU cc_start: 0.6294 (mm-30) cc_final: 0.4923 (pm20) REVERT: M 126 PHE cc_start: 0.5723 (OUTLIER) cc_final: 0.5221 (m-80) REVERT: M 280 GLU cc_start: 0.6846 (mm-30) cc_final: 0.5555 (pm20) REVERT: N 126 PHE cc_start: 0.5828 (OUTLIER) cc_final: 0.5271 (m-80) REVERT: N 246 LEU cc_start: 0.1788 (OUTLIER) cc_final: 0.1540 (mm) REVERT: N 280 GLU cc_start: 0.5986 (mm-30) cc_final: 0.4997 (pm20) REVERT: P 246 LEU cc_start: 0.1984 (OUTLIER) cc_final: 0.1646 (mp) REVERT: P 280 GLU cc_start: 0.5526 (mm-30) cc_final: 0.4527 (pm20) REVERT: Q 229 MET cc_start: 0.6729 (tpp) cc_final: 0.6320 (mtt) REVERT: Q 246 LEU cc_start: 0.1927 (OUTLIER) cc_final: 0.1583 (mp) REVERT: Q 280 GLU cc_start: 0.5702 (mm-30) cc_final: 0.4800 (pm20) REVERT: R 126 PHE cc_start: 0.5842 (OUTLIER) cc_final: 0.5261 (m-80) REVERT: R 229 MET cc_start: 0.6817 (tpp) cc_final: 0.6415 (mtt) REVERT: R 246 LEU cc_start: 0.1881 (OUTLIER) cc_final: 0.1624 (mp) REVERT: R 247 CYS cc_start: 0.1671 (OUTLIER) cc_final: 0.1401 (t) REVERT: R 280 GLU cc_start: 0.5750 (mm-30) cc_final: 0.4931 (mp0) REVERT: S 229 MET cc_start: 0.6811 (tpp) cc_final: 0.6349 (mtp) REVERT: S 280 GLU cc_start: 0.5783 (mm-30) cc_final: 0.5074 (pm20) REVERT: T 280 GLU cc_start: 0.6963 (mm-30) cc_final: 0.6484 (mp0) outliers start: 612 outliers final: 487 residues processed: 1141 average time/residue: 0.9439 time to fit residues: 1862.0996 Evaluate side-chains 1121 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 531 poor density : 590 time to evaluate : 7.758 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 135 ASP Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 253 PHE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 297 ILE Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 399 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 420 THR Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 472 LEU Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 495 GLN Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 580 LEU Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 676 VAL Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain A residue 1005 LEU Chi-restraints excluded: chain A residue 1023 GLU Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 194 LYS Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 300 LEU Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 399 ILE Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 425 GLN Chi-restraints excluded: chain B residue 448 SER Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 524 THR Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 558 VAL Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain B residue 1023 GLU Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 399 ILE Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 448 SER Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 516 LYS Chi-restraints excluded: chain C residue 532 MET Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 583 LEU Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 652 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 676 VAL Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 755 ASP Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain C residue 1023 GLU Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 135 ASP Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 194 LYS Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 272 LEU Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 300 LEU Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 472 LEU Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 532 MET Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 592 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 622 GLN Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 676 VAL Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain D residue 1023 GLU Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 145 ARG Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LYS Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 220 HIS Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 399 ILE Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 414 VAL Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 499 VAL Chi-restraints excluded: chain E residue 524 THR Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 577 VAL Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 634 LEU Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 676 VAL Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain E residue 1023 GLU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 135 ASP Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 253 PHE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 274 ASP Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 399 ILE Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 420 THR Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 448 SER Chi-restraints excluded: chain F residue 472 LEU Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 499 VAL Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 516 LYS Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 563 GLU Chi-restraints excluded: chain F residue 580 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 652 LYS Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 676 VAL Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain F residue 1005 LEU Chi-restraints excluded: chain F residue 1023 GLU Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 163 SER Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LYS Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 399 ILE Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 425 GLN Chi-restraints excluded: chain G residue 448 SER Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 524 THR Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 558 VAL Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 577 VAL Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 681 LEU Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain G residue 1023 GLU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 146 SER Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 194 LYS Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 331 LEU Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 336 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 399 ILE Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 495 GLN Chi-restraints excluded: chain H residue 516 LYS Chi-restraints excluded: chain H residue 524 THR Chi-restraints excluded: chain H residue 532 MET Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 577 VAL Chi-restraints excluded: chain H residue 583 LEU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 652 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 676 VAL Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 755 ASP Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain H residue 1023 GLU Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 135 ASP Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LYS Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 399 ILE Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 422 LEU Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 499 VAL Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 592 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 622 GLN Chi-restraints excluded: chain I residue 634 LEU Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 676 VAL Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain I residue 1023 GLU Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 145 ARG Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 162 VAL Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 194 LYS Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 220 HIS Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 399 ILE Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 577 VAL Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 676 VAL Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 777 LEU Chi-restraints excluded: chain J residue 987 MET Chi-restraints excluded: chain J residue 1023 GLU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain N residue 246 LEU Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 242 ASN Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 246 LEU Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain R residue 242 ASN Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain R residue 247 CYS Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain T residue 126 PHE Chi-restraints excluded: chain T residue 242 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 1035 optimal weight: 20.0000 chunk 121 optimal weight: 2.9990 chunk 611 optimal weight: 0.4980 chunk 784 optimal weight: 0.9990 chunk 607 optimal weight: 0.9980 chunk 904 optimal weight: 30.0000 chunk 599 optimal weight: 0.7980 chunk 1069 optimal weight: 20.0000 chunk 669 optimal weight: 10.0000 chunk 652 optimal weight: 6.9990 chunk 493 optimal weight: 9.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 391 GLN ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6788 moved from start: 0.1974 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 87460 Z= 0.187 Angle : 0.488 9.595 118570 Z= 0.251 Chirality : 0.036 0.182 13600 Planarity : 0.003 0.058 15110 Dihedral : 5.820 57.208 12234 Min Nonbonded Distance : 1.744 Molprobity Statistics. All-atom Clashscore : 52.74 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.37 % Favored : 92.36 % Rotamer: Outliers : 6.31 % Allowed : 27.58 % Favored : 66.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.08), residues: 11010 helix: 1.51 (0.08), residues: 4890 sheet: -1.95 (0.13), residues: 1580 loop : -1.66 (0.09), residues: 4540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP E 243 HIS 0.009 0.001 HIS H 465 PHE 0.031 0.001 PHE G 683 TYR 0.010 0.001 TYR A 255 ARG 0.003 0.000 ARG D 759 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1180 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 574 poor density : 606 time to evaluate : 7.839 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 516 LYS cc_start: 0.8211 (OUTLIER) cc_final: 0.7975 (mmmm) REVERT: A 755 ASP cc_start: 0.6931 (OUTLIER) cc_final: 0.6507 (t0) REVERT: B 380 GLU cc_start: 0.7875 (tm-30) cc_final: 0.7500 (tm-30) REVERT: B 425 GLN cc_start: 0.8308 (OUTLIER) cc_final: 0.7351 (mp10) REVERT: B 470 CYS cc_start: 0.7600 (OUTLIER) cc_final: 0.7331 (t) REVERT: B 481 LYS cc_start: 0.8035 (OUTLIER) cc_final: 0.7757 (mttt) REVERT: B 637 MET cc_start: 0.8292 (tpt) cc_final: 0.7436 (tpt) REVERT: B 647 MET cc_start: 0.7731 (mmm) cc_final: 0.7352 (mmm) REVERT: C 414 VAL cc_start: 0.8470 (OUTLIER) cc_final: 0.8192 (t) REVERT: C 425 GLN cc_start: 0.8165 (OUTLIER) cc_final: 0.6944 (mp10) REVERT: C 495 GLN cc_start: 0.8393 (OUTLIER) cc_final: 0.8024 (pp30) REVERT: C 565 TYR cc_start: 0.6324 (OUTLIER) cc_final: 0.4688 (p90) REVERT: C 755 ASP cc_start: 0.6899 (OUTLIER) cc_final: 0.6436 (t0) REVERT: D 194 LYS cc_start: 0.5975 (OUTLIER) cc_final: 0.4402 (tmtt) REVERT: D 425 GLN cc_start: 0.8251 (OUTLIER) cc_final: 0.6478 (mp10) REVERT: E 153 ASP cc_start: 0.8354 (OUTLIER) cc_final: 0.8148 (m-30) REVERT: E 425 GLN cc_start: 0.8176 (OUTLIER) cc_final: 0.6643 (mp10) REVERT: F 142 LYS cc_start: 0.8808 (OUTLIER) cc_final: 0.8523 (tptm) REVERT: F 516 LYS cc_start: 0.8216 (OUTLIER) cc_final: 0.7995 (mmmm) REVERT: F 755 ASP cc_start: 0.7037 (OUTLIER) cc_final: 0.6368 (t0) REVERT: F 759 ARG cc_start: 0.7671 (mtm-85) cc_final: 0.7404 (mtm180) REVERT: G 380 GLU cc_start: 0.7870 (tm-30) cc_final: 0.7493 (tm-30) REVERT: G 425 GLN cc_start: 0.8303 (OUTLIER) cc_final: 0.7361 (mp10) REVERT: G 470 CYS cc_start: 0.7621 (OUTLIER) cc_final: 0.7360 (t) REVERT: G 481 LYS cc_start: 0.8011 (OUTLIER) cc_final: 0.7739 (mttt) REVERT: G 587 GLU cc_start: 0.8375 (OUTLIER) cc_final: 0.8011 (pm20) REVERT: G 647 MET cc_start: 0.7723 (mmm) cc_final: 0.7342 (mmm) REVERT: H 414 VAL cc_start: 0.8470 (OUTLIER) cc_final: 0.8195 (t) REVERT: H 425 GLN cc_start: 0.8169 (OUTLIER) cc_final: 0.6952 (mp10) REVERT: H 755 ASP cc_start: 0.6927 (OUTLIER) cc_final: 0.6467 (t0) REVERT: I 194 LYS cc_start: 0.5862 (OUTLIER) cc_final: 0.4361 (tmtt) REVERT: J 153 ASP cc_start: 0.8353 (OUTLIER) cc_final: 0.8148 (m-30) REVERT: J 414 VAL cc_start: 0.8391 (OUTLIER) cc_final: 0.8112 (t) REVERT: J 425 GLN cc_start: 0.8168 (OUTLIER) cc_final: 0.6642 (mp10) REVERT: J 495 GLN cc_start: 0.8354 (OUTLIER) cc_final: 0.8086 (pp30) REVERT: J 622 GLN cc_start: 0.5474 (OUTLIER) cc_final: 0.5234 (pp30) REVERT: K 280 GLU cc_start: 0.6459 (mm-30) cc_final: 0.5125 (pm20) REVERT: L 90 ASN cc_start: 0.5154 (p0) cc_final: 0.4588 (m-40) REVERT: L 246 LEU cc_start: 0.2499 (OUTLIER) cc_final: 0.2123 (mp) REVERT: L 280 GLU cc_start: 0.6345 (mm-30) cc_final: 0.5025 (pm20) REVERT: M 126 PHE cc_start: 0.5766 (OUTLIER) cc_final: 0.5256 (m-80) REVERT: M 280 GLU cc_start: 0.6836 (mm-30) cc_final: 0.5504 (pm20) REVERT: N 126 PHE cc_start: 0.5850 (OUTLIER) cc_final: 0.5283 (m-80) REVERT: N 246 LEU cc_start: 0.1788 (OUTLIER) cc_final: 0.1544 (mm) REVERT: N 280 GLU cc_start: 0.5807 (mm-30) cc_final: 0.4859 (pm20) REVERT: P 246 LEU cc_start: 0.1913 (OUTLIER) cc_final: 0.1653 (mp) REVERT: P 280 GLU cc_start: 0.5532 (mm-30) cc_final: 0.4527 (pm20) REVERT: Q 246 LEU cc_start: 0.1895 (OUTLIER) cc_final: 0.1559 (mp) REVERT: Q 280 GLU cc_start: 0.5651 (mm-30) cc_final: 0.4754 (pm20) REVERT: R 126 PHE cc_start: 0.5788 (OUTLIER) cc_final: 0.5211 (m-80) REVERT: R 229 MET cc_start: 0.6826 (tpp) cc_final: 0.6410 (mtt) REVERT: R 247 CYS cc_start: 0.1657 (OUTLIER) cc_final: 0.1431 (t) REVERT: R 280 GLU cc_start: 0.5678 (mm-30) cc_final: 0.4891 (mp0) REVERT: S 247 CYS cc_start: 0.1565 (OUTLIER) cc_final: 0.1277 (t) REVERT: S 280 GLU cc_start: 0.5780 (mm-30) cc_final: 0.5075 (pm20) REVERT: T 280 GLU cc_start: 0.6956 (mm-30) cc_final: 0.6468 (mp0) outliers start: 574 outliers final: 465 residues processed: 1108 average time/residue: 0.9652 time to fit residues: 1860.4172 Evaluate side-chains 1098 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 504 poor density : 594 time to evaluate : 7.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 220 HIS Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 297 ILE Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 399 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 420 THR Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 494 LEU Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain A residue 1005 LEU Chi-restraints excluded: chain A residue 1023 GLU Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 194 LYS Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 300 LEU Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 399 ILE Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 425 GLN Chi-restraints excluded: chain B residue 448 SER Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 524 THR Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 558 VAL Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 671 GLU Chi-restraints excluded: chain B residue 676 VAL Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain B residue 1023 GLU Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 399 ILE Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 448 SER Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 524 THR Chi-restraints excluded: chain C residue 532 MET Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 583 LEU Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 652 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 676 VAL Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 755 ASP Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain C residue 1023 GLU Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 194 LYS Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 300 LEU Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 399 ILE Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 420 THR Chi-restraints excluded: chain D residue 422 LEU Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 532 MET Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 592 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 676 VAL Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain D residue 1023 GLU Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 135 ASP Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 145 ARG Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LYS Chi-restraints excluded: chain E residue 220 HIS Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 399 ILE Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 448 SER Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 499 VAL Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 634 LEU Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 676 VAL Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain E residue 1005 LEU Chi-restraints excluded: chain E residue 1023 GLU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 220 HIS Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 274 ASP Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 300 LEU Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 399 ILE Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 420 THR Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 448 SER Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 499 VAL Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 516 LYS Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 577 VAL Chi-restraints excluded: chain F residue 583 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 652 LYS Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 676 VAL Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain F residue 1005 LEU Chi-restraints excluded: chain F residue 1023 GLU Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 163 SER Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LYS Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 399 ILE Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 425 GLN Chi-restraints excluded: chain G residue 448 SER Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 524 THR Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 577 VAL Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 671 GLU Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain G residue 1023 GLU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 146 SER Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 153 ASP Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 194 LYS Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 336 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 399 ILE Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 448 SER Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 524 THR Chi-restraints excluded: chain H residue 532 MET Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 577 VAL Chi-restraints excluded: chain H residue 583 LEU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 652 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 676 VAL Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 755 ASP Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain H residue 1023 GLU Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LYS Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 297 ILE Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 420 THR Chi-restraints excluded: chain I residue 422 LEU Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 499 VAL Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 577 VAL Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 592 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 634 LEU Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 676 VAL Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain I residue 1023 GLU Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 135 ASP Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 145 ARG Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 162 VAL Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 194 LYS Chi-restraints excluded: chain J residue 220 HIS Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 399 ILE Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 634 LEU Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 676 VAL Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 777 LEU Chi-restraints excluded: chain J residue 987 MET Chi-restraints excluded: chain J residue 1023 GLU Chi-restraints excluded: chain L residue 246 LEU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain N residue 246 LEU Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 246 LEU Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 246 LEU Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain R residue 247 CYS Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain S residue 247 CYS Chi-restraints excluded: chain T residue 126 PHE Chi-restraints excluded: chain T residue 242 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 661 optimal weight: 10.0000 chunk 427 optimal weight: 0.7980 chunk 638 optimal weight: 0.9980 chunk 322 optimal weight: 9.9990 chunk 210 optimal weight: 7.9990 chunk 207 optimal weight: 0.7980 chunk 680 optimal weight: 5.9990 chunk 728 optimal weight: 7.9990 chunk 528 optimal weight: 6.9990 chunk 99 optimal weight: 8.9990 chunk 840 optimal weight: 9.9990 overall best weight: 3.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 288 HIS ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 288 HIS ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 225 GLN ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 225 GLN ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 288 HIS ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 288 HIS ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 288 HIS ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6863 moved from start: 0.2203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 87460 Z= 0.386 Angle : 0.619 10.231 118570 Z= 0.310 Chirality : 0.039 0.187 13600 Planarity : 0.004 0.060 15110 Dihedral : 5.993 59.751 12224 Min Nonbonded Distance : 1.698 Molprobity Statistics. All-atom Clashscore : 56.91 Ramachandran Plot: Outliers : 0.18 % Allowed : 9.17 % Favored : 90.64 % Rotamer: Outliers : 6.75 % Allowed : 27.33 % Favored : 65.92 % 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: -0.66 (0.08), residues: 11010 helix: 1.32 (0.08), residues: 4910 sheet: -2.08 (0.13), residues: 1590 loop : -1.81 (0.09), residues: 4510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP F 467 HIS 0.008 0.001 HIS H 367 PHE 0.024 0.002 PHE B 683 TYR 0.021 0.002 TYR B 591 ARG 0.004 0.000 ARG D 145 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1188 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 574 time to evaluate : 8.103 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 425 GLN cc_start: 0.8232 (OUTLIER) cc_final: 0.7118 (mp10) REVERT: A 755 ASP cc_start: 0.7053 (OUTLIER) cc_final: 0.6158 (t0) REVERT: A 759 ARG cc_start: 0.7632 (mtm-85) cc_final: 0.7325 (mtm180) REVERT: B 380 GLU cc_start: 0.8085 (tm-30) cc_final: 0.7737 (tm-30) REVERT: B 470 CYS cc_start: 0.7627 (OUTLIER) cc_final: 0.7371 (t) REVERT: B 637 MET cc_start: 0.8367 (tpt) cc_final: 0.7518 (tpt) REVERT: B 647 MET cc_start: 0.7770 (mmm) cc_final: 0.7419 (mmm) REVERT: C 142 LYS cc_start: 0.8951 (OUTLIER) cc_final: 0.8375 (tptm) REVERT: C 414 VAL cc_start: 0.8724 (OUTLIER) cc_final: 0.8483 (t) REVERT: C 495 GLN cc_start: 0.8495 (OUTLIER) cc_final: 0.8236 (pp30) REVERT: C 565 TYR cc_start: 0.6556 (OUTLIER) cc_final: 0.4741 (p90) REVERT: D 142 LYS cc_start: 0.8933 (OUTLIER) cc_final: 0.8548 (tptm) REVERT: D 425 GLN cc_start: 0.8300 (OUTLIER) cc_final: 0.7287 (mp10) REVERT: D 1013 GLU cc_start: 0.5197 (OUTLIER) cc_final: 0.3982 (tm-30) REVERT: E 153 ASP cc_start: 0.8447 (OUTLIER) cc_final: 0.8205 (m-30) REVERT: E 414 VAL cc_start: 0.8758 (OUTLIER) cc_final: 0.8397 (t) REVERT: F 142 LYS cc_start: 0.8923 (OUTLIER) cc_final: 0.8619 (tptm) REVERT: F 425 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.7116 (mp10) REVERT: F 755 ASP cc_start: 0.6980 (OUTLIER) cc_final: 0.6551 (t0) REVERT: G 380 GLU cc_start: 0.8090 (tm-30) cc_final: 0.7737 (tm-30) REVERT: G 470 CYS cc_start: 0.7678 (OUTLIER) cc_final: 0.7422 (t) REVERT: G 587 GLU cc_start: 0.8506 (OUTLIER) cc_final: 0.8119 (pm20) REVERT: H 142 LYS cc_start: 0.8948 (OUTLIER) cc_final: 0.8372 (tptm) REVERT: H 414 VAL cc_start: 0.8721 (OUTLIER) cc_final: 0.8478 (t) REVERT: I 142 LYS cc_start: 0.8920 (OUTLIER) cc_final: 0.8602 (tptm) REVERT: J 153 ASP cc_start: 0.8453 (OUTLIER) cc_final: 0.8212 (m-30) REVERT: J 414 VAL cc_start: 0.8756 (OUTLIER) cc_final: 0.8535 (t) REVERT: J 495 GLN cc_start: 0.8461 (OUTLIER) cc_final: 0.7897 (pp30) REVERT: J 622 GLN cc_start: 0.5555 (OUTLIER) cc_final: 0.5292 (pp30) REVERT: J 904 LEU cc_start: 0.7217 (mt) cc_final: 0.6927 (mt) REVERT: K 280 GLU cc_start: 0.6437 (mm-30) cc_final: 0.5064 (pm20) REVERT: L 280 GLU cc_start: 0.6366 (mm-30) cc_final: 0.4855 (pm20) REVERT: M 126 PHE cc_start: 0.5897 (OUTLIER) cc_final: 0.5371 (m-80) REVERT: M 246 LEU cc_start: 0.2161 (OUTLIER) cc_final: 0.1639 (mm) REVERT: M 280 GLU cc_start: 0.6893 (mm-30) cc_final: 0.5532 (pm20) REVERT: N 126 PHE cc_start: 0.5840 (OUTLIER) cc_final: 0.5252 (m-80) REVERT: N 246 LEU cc_start: 0.1793 (OUTLIER) cc_final: 0.1544 (mm) REVERT: N 280 GLU cc_start: 0.5813 (mm-30) cc_final: 0.4781 (pm20) REVERT: P 158 MET cc_start: 0.3231 (tpt) cc_final: 0.2873 (tpp) REVERT: P 280 GLU cc_start: 0.5451 (mm-30) cc_final: 0.4521 (pm20) REVERT: Q 246 LEU cc_start: 0.1461 (OUTLIER) cc_final: 0.1146 (mp) REVERT: Q 280 GLU cc_start: 0.5523 (mm-30) cc_final: 0.4378 (pm20) REVERT: R 126 PHE cc_start: 0.5799 (OUTLIER) cc_final: 0.5254 (m-80) REVERT: R 229 MET cc_start: 0.6824 (tpp) cc_final: 0.6467 (mtt) REVERT: R 280 GLU cc_start: 0.5608 (mm-30) cc_final: 0.4669 (mp0) REVERT: S 229 MET cc_start: 0.6654 (tpp) cc_final: 0.6224 (mtp) REVERT: S 247 CYS cc_start: 0.1624 (OUTLIER) cc_final: 0.1318 (t) REVERT: S 280 GLU cc_start: 0.6010 (mm-30) cc_final: 0.5204 (pm20) REVERT: T 247 CYS cc_start: 0.3128 (OUTLIER) cc_final: 0.2441 (m) REVERT: T 280 GLU cc_start: 0.6920 (mm-30) cc_final: 0.6476 (mp0) outliers start: 614 outliers final: 533 residues processed: 1121 average time/residue: 0.9582 time to fit residues: 1845.7928 Evaluate side-chains 1124 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 565 poor density : 559 time to evaluate : 7.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 177 HIS Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 235 LEU Chi-restraints excluded: chain A residue 253 PHE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 297 ILE Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 399 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 420 THR Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 436 SER Chi-restraints excluded: chain A residue 448 SER Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 652 LYS Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 755 ASP Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain A residue 1005 LEU Chi-restraints excluded: chain A residue 1023 GLU Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 177 HIS Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 194 LYS Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 234 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 300 LEU Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 330 ILE Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 399 ILE Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 420 THR Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 524 THR Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 536 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 558 VAL Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 671 GLU Chi-restraints excluded: chain B residue 797 ASN Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain B residue 1023 GLU Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 177 HIS Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 194 LYS Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 399 ILE Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 423 LYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 448 SER Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 494 LEU Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 524 THR Chi-restraints excluded: chain C residue 532 MET Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 583 LEU Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 652 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 676 VAL Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain C residue 1023 GLU Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 ARG Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 194 LYS Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 225 GLN Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 300 LEU Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 399 ILE Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 420 THR Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 448 SER Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 532 MET Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 592 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain D residue 1013 GLU Chi-restraints excluded: chain D residue 1023 GLU Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 145 ARG Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LYS Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 336 ILE Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 399 ILE Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 414 VAL Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 499 VAL Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 516 LYS Chi-restraints excluded: chain E residue 524 THR Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 577 VAL Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 736 VAL Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain E residue 1005 LEU Chi-restraints excluded: chain E residue 1023 GLU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 177 HIS Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 225 GLN Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 253 PHE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 274 ASP Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 300 LEU Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 399 ILE Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 420 THR Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 436 SER Chi-restraints excluded: chain F residue 448 SER Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 494 LEU Chi-restraints excluded: chain F residue 516 LYS Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 577 VAL Chi-restraints excluded: chain F residue 583 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 652 LYS Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain F residue 1005 LEU Chi-restraints excluded: chain F residue 1023 GLU Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 163 SER Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 177 HIS Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LYS Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 399 ILE Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 420 THR Chi-restraints excluded: chain G residue 448 SER Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 524 THR Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 577 VAL Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 630 LEU Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 671 GLU Chi-restraints excluded: chain G residue 676 VAL Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain G residue 1023 GLU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 142 LYS Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 146 SER Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 153 ASP Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain H residue 177 HIS Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 194 LYS Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 300 LEU Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 331 LEU Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 336 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 399 ILE Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 423 LYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 448 SER Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 494 LEU Chi-restraints excluded: chain H residue 516 LYS Chi-restraints excluded: chain H residue 524 THR Chi-restraints excluded: chain H residue 532 MET Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 577 VAL Chi-restraints excluded: chain H residue 583 LEU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 630 LEU Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 652 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 676 VAL Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 775 LEU Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LYS Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 272 LEU Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 399 ILE Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 420 THR Chi-restraints excluded: chain I residue 422 LEU Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 532 MET Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 561 LEU Chi-restraints excluded: chain I residue 577 VAL Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 592 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain I residue 987 MET Chi-restraints excluded: chain I residue 1023 GLU Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 145 ARG Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 162 VAL Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 194 LYS Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 399 ILE Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 516 LYS Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 577 VAL Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 634 LEU Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 676 VAL Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 736 VAL Chi-restraints excluded: chain J residue 987 MET Chi-restraints excluded: chain J residue 1005 LEU Chi-restraints excluded: chain J residue 1023 GLU Chi-restraints excluded: chain L residue 246 LEU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain M residue 246 LEU Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 118 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain N residue 246 LEU Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 246 LEU Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 209 HIS Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 246 LEU Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain S residue 247 CYS Chi-restraints excluded: chain T residue 126 PHE Chi-restraints excluded: chain T residue 242 ASN Chi-restraints excluded: chain T residue 247 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 973 optimal weight: 20.0000 chunk 1024 optimal weight: 30.0000 chunk 935 optimal weight: 5.9990 chunk 996 optimal weight: 30.0000 chunk 600 optimal weight: 0.9990 chunk 434 optimal weight: 0.9980 chunk 782 optimal weight: 4.9990 chunk 305 optimal weight: 2.9990 chunk 900 optimal weight: 8.9990 chunk 942 optimal weight: 30.0000 chunk 993 optimal weight: 30.0000 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 288 HIS ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6867 moved from start: 0.2369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.062 87460 Z= 0.393 Angle : 0.622 10.074 118570 Z= 0.314 Chirality : 0.039 0.195 13600 Planarity : 0.004 0.071 15110 Dihedral : 5.990 57.990 12218 Min Nonbonded Distance : 1.692 Molprobity Statistics. All-atom Clashscore : 57.96 Ramachandran Plot: Outliers : 0.27 % Allowed : 9.19 % Favored : 90.54 % Rotamer: Outliers : 6.75 % Allowed : 27.37 % Favored : 65.87 % 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: -0.78 (0.08), residues: 11010 helix: 1.21 (0.08), residues: 4910 sheet: -2.10 (0.13), residues: 1590 loop : -1.88 (0.09), residues: 4510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP F 467 HIS 0.008 0.001 HIS D 367 PHE 0.027 0.002 PHE D 224 TYR 0.018 0.002 TYR D 591 ARG 0.020 0.000 ARG D 759 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1175 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 614 poor density : 561 time to evaluate : 8.032 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 425 GLN cc_start: 0.8241 (OUTLIER) cc_final: 0.6703 (mp10) REVERT: A 630 LEU cc_start: 0.9317 (OUTLIER) cc_final: 0.9047 (mm) REVERT: B 380 GLU cc_start: 0.8082 (tm-30) cc_final: 0.7730 (tm-30) REVERT: B 425 GLN cc_start: 0.8316 (OUTLIER) cc_final: 0.7393 (mp10) REVERT: B 470 CYS cc_start: 0.7627 (OUTLIER) cc_final: 0.7370 (t) REVERT: B 637 MET cc_start: 0.8386 (tpt) cc_final: 0.7465 (tpt) REVERT: C 142 LYS cc_start: 0.8933 (OUTLIER) cc_final: 0.8382 (tptm) REVERT: C 147 ARG cc_start: 0.8413 (OUTLIER) cc_final: 0.8168 (tpp-160) REVERT: C 414 VAL cc_start: 0.8723 (OUTLIER) cc_final: 0.8491 (t) REVERT: C 425 GLN cc_start: 0.8258 (OUTLIER) cc_final: 0.7072 (mp10) REVERT: C 495 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8140 (pp30) REVERT: C 565 TYR cc_start: 0.6617 (OUTLIER) cc_final: 0.4751 (p90) REVERT: D 142 LYS cc_start: 0.8940 (OUTLIER) cc_final: 0.8586 (tptm) REVERT: D 329 ASP cc_start: 0.9157 (OUTLIER) cc_final: 0.8890 (t0) REVERT: D 425 GLN cc_start: 0.8215 (OUTLIER) cc_final: 0.6779 (mp10) REVERT: D 505 MET cc_start: 0.8190 (ttm) cc_final: 0.7890 (tmm) REVERT: D 1013 GLU cc_start: 0.5021 (OUTLIER) cc_final: 0.3801 (tm-30) REVERT: E 153 ASP cc_start: 0.8400 (OUTLIER) cc_final: 0.8146 (m-30) REVERT: E 414 VAL cc_start: 0.8794 (OUTLIER) cc_final: 0.8447 (t) REVERT: E 425 GLN cc_start: 0.8314 (OUTLIER) cc_final: 0.6920 (mp10) REVERT: F 142 LYS cc_start: 0.8920 (OUTLIER) cc_final: 0.8615 (tptm) REVERT: F 425 GLN cc_start: 0.8244 (OUTLIER) cc_final: 0.6706 (mp10) REVERT: F 755 ASP cc_start: 0.7139 (OUTLIER) cc_final: 0.6560 (t0) REVERT: F 759 ARG cc_start: 0.7677 (mtm-85) cc_final: 0.7374 (mtm180) REVERT: G 380 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7729 (tm-30) REVERT: G 425 GLN cc_start: 0.8312 (OUTLIER) cc_final: 0.7390 (mp10) REVERT: G 470 CYS cc_start: 0.7632 (OUTLIER) cc_final: 0.7374 (t) REVERT: G 587 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.8158 (pm20) REVERT: H 142 LYS cc_start: 0.8929 (OUTLIER) cc_final: 0.8378 (tptm) REVERT: H 147 ARG cc_start: 0.8411 (OUTLIER) cc_final: 0.8173 (tpp-160) REVERT: H 414 VAL cc_start: 0.8724 (OUTLIER) cc_final: 0.8491 (t) REVERT: H 425 GLN cc_start: 0.8256 (OUTLIER) cc_final: 0.7075 (mp10) REVERT: I 142 LYS cc_start: 0.8918 (OUTLIER) cc_final: 0.8535 (tptm) REVERT: I 329 ASP cc_start: 0.9150 (OUTLIER) cc_final: 0.8879 (t0) REVERT: I 425 GLN cc_start: 0.8234 (OUTLIER) cc_final: 0.6697 (mp10) REVERT: I 1013 GLU cc_start: 0.5020 (OUTLIER) cc_final: 0.3749 (tm-30) REVERT: J 153 ASP cc_start: 0.8409 (OUTLIER) cc_final: 0.8161 (m-30) REVERT: J 172 ARG cc_start: 0.7442 (OUTLIER) cc_final: 0.7242 (mtm180) REVERT: J 414 VAL cc_start: 0.8798 (OUTLIER) cc_final: 0.8580 (t) REVERT: J 425 GLN cc_start: 0.8317 (OUTLIER) cc_final: 0.6864 (mp10) REVERT: J 495 GLN cc_start: 0.8534 (OUTLIER) cc_final: 0.8222 (pp30) REVERT: J 622 GLN cc_start: 0.5388 (OUTLIER) cc_final: 0.5160 (pp30) REVERT: J 904 LEU cc_start: 0.7314 (mt) cc_final: 0.7022 (mt) REVERT: J 1013 GLU cc_start: 0.4998 (OUTLIER) cc_final: 0.3685 (tm-30) REVERT: K 280 GLU cc_start: 0.6557 (mm-30) cc_final: 0.5111 (pm20) REVERT: L 280 GLU cc_start: 0.6444 (mm-30) cc_final: 0.4927 (pm20) REVERT: M 126 PHE cc_start: 0.5970 (OUTLIER) cc_final: 0.5430 (m-80) REVERT: M 246 LEU cc_start: 0.2247 (OUTLIER) cc_final: 0.1698 (mm) REVERT: M 280 GLU cc_start: 0.6944 (mm-30) cc_final: 0.5522 (pm20) REVERT: N 126 PHE cc_start: 0.5847 (OUTLIER) cc_final: 0.5239 (m-80) REVERT: N 246 LEU cc_start: 0.1790 (OUTLIER) cc_final: 0.1542 (mm) REVERT: N 280 GLU cc_start: 0.5906 (mm-30) cc_final: 0.4828 (pm20) REVERT: P 158 MET cc_start: 0.3357 (tpt) cc_final: 0.3005 (tpp) REVERT: P 280 GLU cc_start: 0.5449 (mm-30) cc_final: 0.4433 (pm20) REVERT: Q 246 LEU cc_start: 0.1556 (OUTLIER) cc_final: 0.1192 (mp) REVERT: Q 280 GLU cc_start: 0.5644 (mm-30) cc_final: 0.4467 (pm20) REVERT: R 126 PHE cc_start: 0.5758 (OUTLIER) cc_final: 0.5204 (m-80) REVERT: R 229 MET cc_start: 0.6810 (tpp) cc_final: 0.6366 (mtp) REVERT: R 280 GLU cc_start: 0.5675 (mm-30) cc_final: 0.4733 (mp0) REVERT: S 229 MET cc_start: 0.6723 (tpp) cc_final: 0.6242 (mtp) REVERT: S 247 CYS cc_start: 0.1615 (OUTLIER) cc_final: 0.1320 (t) REVERT: S 280 GLU cc_start: 0.5988 (mm-30) cc_final: 0.5136 (pm20) REVERT: T 280 GLU cc_start: 0.6965 (mm-30) cc_final: 0.6517 (mp0) outliers start: 614 outliers final: 541 residues processed: 1111 average time/residue: 1.0108 time to fit residues: 1945.2431 Evaluate side-chains 1140 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 586 poor density : 554 time to evaluate : 7.724 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 177 HIS Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 235 LEU Chi-restraints excluded: chain A residue 253 PHE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 297 ILE Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 399 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 420 THR Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 436 SER Chi-restraints excluded: chain A residue 448 SER Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 630 LEU Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 655 ILE Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 987 MET Chi-restraints excluded: chain A residue 1005 LEU Chi-restraints excluded: chain A residue 1023 GLU Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 153 ASP Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 177 HIS Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 194 LYS Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 234 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 300 LEU Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 330 ILE Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 399 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 420 THR Chi-restraints excluded: chain B residue 425 GLN Chi-restraints excluded: chain B residue 448 SER Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 524 THR Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 558 VAL Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 604 ILE Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 630 LEU Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 671 GLU Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 775 LEU Chi-restraints excluded: chain B residue 797 ASN Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain B residue 1023 GLU Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 147 ARG Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 177 HIS Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 194 LYS Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 399 ILE Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 423 LYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 524 THR Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 583 LEU Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 630 LEU Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 652 LYS Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 676 VAL Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain C residue 1023 GLU Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 ARG Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 177 HIS Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 194 LYS Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 300 LEU Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 329 ASP Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 399 ILE Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 420 THR Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 448 SER Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 532 MET Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 592 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain D residue 1005 LEU Chi-restraints excluded: chain D residue 1013 GLU Chi-restraints excluded: chain D residue 1023 GLU Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 145 ARG Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 177 HIS Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LYS Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 336 ILE Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 399 ILE Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 414 VAL Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 447 LEU Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 499 VAL Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 516 LYS Chi-restraints excluded: chain E residue 524 THR Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 577 VAL Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 634 LEU Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 736 VAL Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain E residue 1005 LEU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 177 HIS Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 253 PHE Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 274 ASP Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 300 LEU Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 399 ILE Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 420 THR Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 436 SER Chi-restraints excluded: chain F residue 448 SER Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 516 LYS Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 577 VAL Chi-restraints excluded: chain F residue 583 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 755 ASP Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 987 MET Chi-restraints excluded: chain F residue 1005 LEU Chi-restraints excluded: chain F residue 1023 GLU Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 153 ASP Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 163 SER Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 177 HIS Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LYS Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 399 ILE Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 420 THR Chi-restraints excluded: chain G residue 425 GLN Chi-restraints excluded: chain G residue 436 SER Chi-restraints excluded: chain G residue 448 SER Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 524 THR Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 536 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 577 VAL Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 630 LEU Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 671 GLU Chi-restraints excluded: chain G residue 676 VAL Chi-restraints excluded: chain G residue 681 LEU Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain G residue 1023 GLU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 142 LYS Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 146 SER Chi-restraints excluded: chain H residue 147 ARG Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 153 ASP Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain H residue 177 HIS Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 194 LYS Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 300 LEU Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 336 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 399 ILE Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 423 LYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 448 SER Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 516 LYS Chi-restraints excluded: chain H residue 524 THR Chi-restraints excluded: chain H residue 532 MET Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 577 VAL Chi-restraints excluded: chain H residue 583 LEU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 630 LEU Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 652 LYS Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 676 VAL Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 775 LEU Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain H residue 1023 GLU Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 177 HIS Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LYS Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 272 LEU Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 329 ASP Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 399 ILE Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 420 THR Chi-restraints excluded: chain I residue 422 LEU Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 448 SER Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 532 MET Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 577 VAL Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 592 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain I residue 987 MET Chi-restraints excluded: chain I residue 1013 GLU Chi-restraints excluded: chain I residue 1023 GLU Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 145 ARG Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 162 VAL Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 172 ARG Chi-restraints excluded: chain J residue 177 HIS Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 194 LYS Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 331 LEU Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 399 ILE Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 494 LEU Chi-restraints excluded: chain J residue 495 GLN Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 516 LYS Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 577 VAL Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 634 LEU Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 676 VAL Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 736 VAL Chi-restraints excluded: chain J residue 987 MET Chi-restraints excluded: chain J residue 1005 LEU Chi-restraints excluded: chain J residue 1013 GLU Chi-restraints excluded: chain J residue 1023 GLU Chi-restraints excluded: chain L residue 246 LEU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain M residue 246 LEU Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 118 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain N residue 246 LEU Chi-restraints excluded: chain O residue 115 ASP Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 246 LEU Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 246 LEU Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain R residue 242 ASN Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain S residue 247 CYS Chi-restraints excluded: chain T residue 126 PHE Chi-restraints excluded: chain T residue 242 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 654 optimal weight: 8.9990 chunk 1054 optimal weight: 0.5980 chunk 643 optimal weight: 7.9990 chunk 500 optimal weight: 8.9990 chunk 732 optimal weight: 4.9990 chunk 1105 optimal weight: 30.0000 chunk 1017 optimal weight: 0.6980 chunk 880 optimal weight: 30.0000 chunk 91 optimal weight: 6.9990 chunk 680 optimal weight: 3.9990 chunk 539 optimal weight: 4.9990 overall best weight: 3.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 495 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 855 HIS ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 663 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 211 ASN ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 211 ASN ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6869 moved from start: 0.2581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 87460 Z= 0.381 Angle : 0.620 9.794 118570 Z= 0.312 Chirality : 0.039 0.188 13600 Planarity : 0.004 0.096 15110 Dihedral : 5.984 59.112 12212 Min Nonbonded Distance : 1.697 Molprobity Statistics. All-atom Clashscore : 58.54 Ramachandran Plot: Outliers : 0.27 % Allowed : 9.16 % Favored : 90.56 % Rotamer: Outliers : 6.66 % Allowed : 27.57 % Favored : 65.78 % 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: -0.83 (0.08), residues: 11010 helix: 1.17 (0.08), residues: 4920 sheet: -2.08 (0.13), residues: 1570 loop : -1.93 (0.09), residues: 4520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP F 467 HIS 0.008 0.001 HIS B 465 PHE 0.017 0.002 PHE J 484 TYR 0.017 0.002 TYR G 591 ARG 0.017 0.000 ARG B 759 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22020 Ramachandran restraints generated. 11010 Oldfield, 0 Emsley, 11010 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Residue TYR 28 is missing expected H atoms. Skipping. Residue THR 30 is missing expected H atoms. Skipping. Residue ILE 36 is missing expected H atoms. Skipping. Residue LYS 38 is missing expected H atoms. Skipping. Residue LYS 39 is missing expected H atoms. Skipping. Residue ILE 40 is missing expected H atoms. Skipping. Residue SER 46 is missing expected H atoms. Skipping. Residue VAL 48 is missing expected H atoms. Skipping. Residue LEU 54 is missing expected H atoms. Skipping. Residue LEU 55 is missing expected H atoms. Skipping. Residue VAL 60 is missing expected H atoms. Skipping. Residue LEU 62 is missing expected H atoms. Skipping. Residue LYS 63 is missing expected H atoms. Skipping. Residue LYS 64 is missing expected H atoms. Skipping. Residue LEU 70 is missing expected H atoms. Skipping. Residue MET 71 is missing expected H atoms. Skipping. Residue LYS 74 is missing expected H atoms. Skipping. Residue LYS 81 is missing expected H atoms. Skipping. Residue LEU 85 is missing expected H atoms. Skipping. Residue LEU 86 is missing expected H atoms. Skipping. Residue LYS 87 is missing expected H atoms. Skipping. Residue LYS 96 is missing expected H atoms. Skipping. Residue ILE 102 is missing expected H atoms. Skipping. Residue LEU 107 is missing expected H atoms. Skipping. Residue ILE 109 is missing expected H atoms. Skipping. Residue VAL 110 is missing expected H atoms. Skipping. Residue SER 120 is missing expected H atoms. Skipping. Residue ILE 123 is missing expected H atoms. Skipping. Residue LYS 124 is missing expected H atoms. Skipping. Residue LYS 127 is missing expected H atoms. Skipping. Residue LYS 128 is missing expected H atoms. Skipping. Residue LYS 130 is missing expected H atoms. Skipping. Residue LYS 140 is missing expected H atoms. Skipping. Residue SER 147 is missing expected H atoms. Skipping. Residue THR 172 is missing expected H atoms. Skipping. Residue LYS 176 is missing expected H atoms. Skipping. Residue MET 203 is missing expected H atoms. Skipping. Residue LEU 232 is missing expected H atoms. Skipping. Residue LYS 240 is missing expected H atoms. Skipping. Residue MET 241 is missing expected H atoms. Skipping. Residue LYS 249 is missing expected H atoms. Skipping. Residue LEU 258 is missing expected H atoms. Skipping. Residue LYS 281 is missing expected H atoms. Skipping. Evaluate side-chains 1168 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 605 poor density : 563 time to evaluate : 8.283 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 296 ARG cc_start: 0.8542 (OUTLIER) cc_final: 0.8169 (mmm-85) REVERT: A 425 GLN cc_start: 0.8234 (OUTLIER) cc_final: 0.6709 (mp10) REVERT: A 630 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9054 (mm) REVERT: B 380 GLU cc_start: 0.8078 (tm-30) cc_final: 0.7723 (tm-30) REVERT: B 425 GLN cc_start: 0.8340 (OUTLIER) cc_final: 0.7426 (mp10) REVERT: B 470 CYS cc_start: 0.7655 (OUTLIER) cc_final: 0.7391 (t) REVERT: B 637 MET cc_start: 0.8396 (tpt) cc_final: 0.7530 (tpt) REVERT: C 142 LYS cc_start: 0.8933 (OUTLIER) cc_final: 0.8383 (tptm) REVERT: C 414 VAL cc_start: 0.8745 (OUTLIER) cc_final: 0.8513 (t) REVERT: C 425 GLN cc_start: 0.8238 (OUTLIER) cc_final: 0.6919 (mp10) REVERT: C 495 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.8172 (pp30) REVERT: C 565 TYR cc_start: 0.6808 (OUTLIER) cc_final: 0.4710 (p90) REVERT: D 142 LYS cc_start: 0.8906 (OUTLIER) cc_final: 0.8581 (tptm) REVERT: D 329 ASP cc_start: 0.9190 (OUTLIER) cc_final: 0.8933 (t0) REVERT: D 425 GLN cc_start: 0.8181 (OUTLIER) cc_final: 0.6782 (mp10) REVERT: D 505 MET cc_start: 0.8162 (ttm) cc_final: 0.7881 (tmm) REVERT: D 1013 GLU cc_start: 0.5083 (OUTLIER) cc_final: 0.3824 (tm-30) REVERT: E 153 ASP cc_start: 0.8403 (OUTLIER) cc_final: 0.8175 (m-30) REVERT: E 296 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.7788 (mmm-85) REVERT: E 414 VAL cc_start: 0.8801 (OUTLIER) cc_final: 0.8456 (t) REVERT: E 425 GLN cc_start: 0.8337 (OUTLIER) cc_final: 0.6898 (mp10) REVERT: E 904 LEU cc_start: 0.7284 (mt) cc_final: 0.6979 (mt) REVERT: F 142 LYS cc_start: 0.8923 (OUTLIER) cc_final: 0.8619 (tptm) REVERT: F 296 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.8181 (mmm-85) REVERT: F 425 GLN cc_start: 0.8237 (OUTLIER) cc_final: 0.6711 (mp10) REVERT: G 380 GLU cc_start: 0.8078 (tm-30) cc_final: 0.7716 (tm-30) REVERT: G 425 GLN cc_start: 0.8332 (OUTLIER) cc_final: 0.7422 (mp10) REVERT: G 470 CYS cc_start: 0.7631 (OUTLIER) cc_final: 0.7365 (t) REVERT: G 587 GLU cc_start: 0.8548 (OUTLIER) cc_final: 0.8152 (pm20) REVERT: H 142 LYS cc_start: 0.8929 (OUTLIER) cc_final: 0.8381 (tptm) REVERT: H 414 VAL cc_start: 0.8744 (OUTLIER) cc_final: 0.8511 (t) REVERT: H 425 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.6988 (mp10) REVERT: I 142 LYS cc_start: 0.8941 (OUTLIER) cc_final: 0.8630 (tptm) REVERT: I 329 ASP cc_start: 0.9149 (OUTLIER) cc_final: 0.8861 (t0) REVERT: I 425 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.6531 (mp10) REVERT: I 1013 GLU cc_start: 0.5076 (OUTLIER) cc_final: 0.3788 (tm-30) REVERT: J 153 ASP cc_start: 0.8410 (OUTLIER) cc_final: 0.8186 (m-30) REVERT: J 296 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.7826 (mmm-85) REVERT: J 414 VAL cc_start: 0.8805 (OUTLIER) cc_final: 0.8590 (t) REVERT: J 425 GLN cc_start: 0.8332 (OUTLIER) cc_final: 0.6897 (mp10) REVERT: J 622 GLN cc_start: 0.5338 (OUTLIER) cc_final: 0.5115 (pp30) REVERT: J 904 LEU cc_start: 0.7325 (mt) cc_final: 0.7020 (mt) REVERT: J 1013 GLU cc_start: 0.4990 (OUTLIER) cc_final: 0.3651 (tm-30) REVERT: K 280 GLU cc_start: 0.6764 (mm-30) cc_final: 0.5162 (pm20) REVERT: L 280 GLU cc_start: 0.6593 (mm-30) cc_final: 0.5007 (pm20) REVERT: M 126 PHE cc_start: 0.5957 (OUTLIER) cc_final: 0.5375 (m-80) REVERT: M 246 LEU cc_start: 0.2233 (OUTLIER) cc_final: 0.1683 (mm) REVERT: M 280 GLU cc_start: 0.6936 (mm-30) cc_final: 0.5370 (pm20) REVERT: N 126 PHE cc_start: 0.5921 (OUTLIER) cc_final: 0.5301 (m-80) REVERT: N 246 LEU cc_start: 0.1782 (OUTLIER) cc_final: 0.1542 (mm) REVERT: N 280 GLU cc_start: 0.6042 (mm-30) cc_final: 0.4831 (pm20) REVERT: P 158 MET cc_start: 0.3441 (tpt) cc_final: 0.3120 (tpp) REVERT: P 246 LEU cc_start: 0.2247 (OUTLIER) cc_final: 0.1949 (mp) REVERT: P 280 GLU cc_start: 0.5541 (mm-30) cc_final: 0.4463 (pm20) REVERT: Q 246 LEU cc_start: 0.1729 (OUTLIER) cc_final: 0.1336 (mp) REVERT: Q 280 GLU cc_start: 0.5536 (mm-30) cc_final: 0.4493 (pm20) REVERT: R 126 PHE cc_start: 0.5877 (OUTLIER) cc_final: 0.5304 (m-80) REVERT: R 229 MET cc_start: 0.6830 (tpp) cc_final: 0.6564 (tpp) REVERT: R 246 LEU cc_start: 0.2157 (OUTLIER) cc_final: 0.1667 (mm) REVERT: R 280 GLU cc_start: 0.5737 (mm-30) cc_final: 0.4761 (mp0) REVERT: S 247 CYS cc_start: 0.1641 (OUTLIER) cc_final: 0.1343 (t) REVERT: S 280 GLU cc_start: 0.5840 (mm-30) cc_final: 0.4910 (pm20) REVERT: T 247 CYS cc_start: 0.3148 (OUTLIER) cc_final: 0.2445 (m) REVERT: T 280 GLU cc_start: 0.7065 (mm-30) cc_final: 0.6597 (mp0) outliers start: 605 outliers final: 530 residues processed: 1105 average time/residue: 1.0161 time to fit residues: 1942.7859 Evaluate side-chains 1133 residues out of total 10010 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 577 poor density : 556 time to evaluate : 8.038 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 134 LYS Chi-restraints excluded: chain A residue 144 VAL Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 147 ARG Chi-restraints excluded: chain A residue 151 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 171 LEU Chi-restraints excluded: chain A residue 177 HIS Chi-restraints excluded: chain A residue 190 ILE Chi-restraints excluded: chain A residue 193 THR Chi-restraints excluded: chain A residue 194 LYS Chi-restraints excluded: chain A residue 203 ILE Chi-restraints excluded: chain A residue 234 ILE Chi-restraints excluded: chain A residue 235 LEU Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 268 THR Chi-restraints excluded: chain A residue 274 ASP Chi-restraints excluded: chain A residue 290 ILE Chi-restraints excluded: chain A residue 296 ARG Chi-restraints excluded: chain A residue 297 ILE Chi-restraints excluded: chain A residue 300 LEU Chi-restraints excluded: chain A residue 315 ILE Chi-restraints excluded: chain A residue 331 LEU Chi-restraints excluded: chain A residue 332 LEU Chi-restraints excluded: chain A residue 355 LEU Chi-restraints excluded: chain A residue 367 HIS Chi-restraints excluded: chain A residue 399 ILE Chi-restraints excluded: chain A residue 405 LEU Chi-restraints excluded: chain A residue 417 ILE Chi-restraints excluded: chain A residue 419 CYS Chi-restraints excluded: chain A residue 420 THR Chi-restraints excluded: chain A residue 422 LEU Chi-restraints excluded: chain A residue 425 GLN Chi-restraints excluded: chain A residue 436 SER Chi-restraints excluded: chain A residue 448 SER Chi-restraints excluded: chain A residue 481 LYS Chi-restraints excluded: chain A residue 516 LYS Chi-restraints excluded: chain A residue 524 THR Chi-restraints excluded: chain A residue 535 LEU Chi-restraints excluded: chain A residue 552 LYS Chi-restraints excluded: chain A residue 559 THR Chi-restraints excluded: chain A residue 577 VAL Chi-restraints excluded: chain A residue 583 LEU Chi-restraints excluded: chain A residue 584 VAL Chi-restraints excluded: chain A residue 592 LEU Chi-restraints excluded: chain A residue 617 LYS Chi-restraints excluded: chain A residue 630 LEU Chi-restraints excluded: chain A residue 634 LEU Chi-restraints excluded: chain A residue 655 ILE Chi-restraints excluded: chain A residue 662 ASP Chi-restraints excluded: chain A residue 671 GLU Chi-restraints excluded: chain A residue 676 VAL Chi-restraints excluded: chain A residue 681 LEU Chi-restraints excluded: chain A residue 797 ASN Chi-restraints excluded: chain A residue 805 LEU Chi-restraints excluded: chain A residue 1023 GLU Chi-restraints excluded: chain B residue 134 LYS Chi-restraints excluded: chain B residue 144 VAL Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 151 ILE Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 163 SER Chi-restraints excluded: chain B residue 171 LEU Chi-restraints excluded: chain B residue 177 HIS Chi-restraints excluded: chain B residue 190 ILE Chi-restraints excluded: chain B residue 193 THR Chi-restraints excluded: chain B residue 194 LYS Chi-restraints excluded: chain B residue 203 ILE Chi-restraints excluded: chain B residue 248 LEU Chi-restraints excluded: chain B residue 253 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 THR Chi-restraints excluded: chain B residue 272 LEU Chi-restraints excluded: chain B residue 290 ILE Chi-restraints excluded: chain B residue 297 ILE Chi-restraints excluded: chain B residue 300 LEU Chi-restraints excluded: chain B residue 315 ILE Chi-restraints excluded: chain B residue 321 ASP Chi-restraints excluded: chain B residue 330 ILE Chi-restraints excluded: chain B residue 331 LEU Chi-restraints excluded: chain B residue 332 LEU Chi-restraints excluded: chain B residue 335 LEU Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 367 HIS Chi-restraints excluded: chain B residue 399 ILE Chi-restraints excluded: chain B residue 405 LEU Chi-restraints excluded: chain B residue 419 CYS Chi-restraints excluded: chain B residue 420 THR Chi-restraints excluded: chain B residue 425 GLN Chi-restraints excluded: chain B residue 436 SER Chi-restraints excluded: chain B residue 448 SER Chi-restraints excluded: chain B residue 470 CYS Chi-restraints excluded: chain B residue 481 LYS Chi-restraints excluded: chain B residue 494 LEU Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 524 THR Chi-restraints excluded: chain B residue 535 LEU Chi-restraints excluded: chain B residue 536 LEU Chi-restraints excluded: chain B residue 552 LYS Chi-restraints excluded: chain B residue 558 VAL Chi-restraints excluded: chain B residue 577 VAL Chi-restraints excluded: chain B residue 592 LEU Chi-restraints excluded: chain B residue 617 LYS Chi-restraints excluded: chain B residue 652 LYS Chi-restraints excluded: chain B residue 662 ASP Chi-restraints excluded: chain B residue 671 GLU Chi-restraints excluded: chain B residue 676 VAL Chi-restraints excluded: chain B residue 681 LEU Chi-restraints excluded: chain B residue 758 MET Chi-restraints excluded: chain B residue 775 LEU Chi-restraints excluded: chain B residue 797 ASN Chi-restraints excluded: chain B residue 987 MET Chi-restraints excluded: chain B residue 1023 GLU Chi-restraints excluded: chain C residue 134 LYS Chi-restraints excluded: chain C residue 142 LYS Chi-restraints excluded: chain C residue 144 VAL Chi-restraints excluded: chain C residue 145 ARG Chi-restraints excluded: chain C residue 146 SER Chi-restraints excluded: chain C residue 151 ILE Chi-restraints excluded: chain C residue 153 ASP Chi-restraints excluded: chain C residue 162 VAL Chi-restraints excluded: chain C residue 177 HIS Chi-restraints excluded: chain C residue 190 ILE Chi-restraints excluded: chain C residue 193 THR Chi-restraints excluded: chain C residue 194 LYS Chi-restraints excluded: chain C residue 203 ILE Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 253 PHE Chi-restraints excluded: chain C residue 268 THR Chi-restraints excluded: chain C residue 290 ILE Chi-restraints excluded: chain C residue 300 LEU Chi-restraints excluded: chain C residue 315 ILE Chi-restraints excluded: chain C residue 331 LEU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 355 LEU Chi-restraints excluded: chain C residue 367 HIS Chi-restraints excluded: chain C residue 399 ILE Chi-restraints excluded: chain C residue 405 LEU Chi-restraints excluded: chain C residue 414 VAL Chi-restraints excluded: chain C residue 417 ILE Chi-restraints excluded: chain C residue 419 CYS Chi-restraints excluded: chain C residue 423 LYS Chi-restraints excluded: chain C residue 425 GLN Chi-restraints excluded: chain C residue 481 LYS Chi-restraints excluded: chain C residue 495 GLN Chi-restraints excluded: chain C residue 502 PHE Chi-restraints excluded: chain C residue 524 THR Chi-restraints excluded: chain C residue 535 LEU Chi-restraints excluded: chain C residue 552 LYS Chi-restraints excluded: chain C residue 558 VAL Chi-restraints excluded: chain C residue 565 TYR Chi-restraints excluded: chain C residue 577 VAL Chi-restraints excluded: chain C residue 583 LEU Chi-restraints excluded: chain C residue 584 VAL Chi-restraints excluded: chain C residue 592 LEU Chi-restraints excluded: chain C residue 617 LYS Chi-restraints excluded: chain C residue 630 LEU Chi-restraints excluded: chain C residue 634 LEU Chi-restraints excluded: chain C residue 662 ASP Chi-restraints excluded: chain C residue 671 GLU Chi-restraints excluded: chain C residue 676 VAL Chi-restraints excluded: chain C residue 681 LEU Chi-restraints excluded: chain C residue 775 LEU Chi-restraints excluded: chain C residue 777 LEU Chi-restraints excluded: chain C residue 987 MET Chi-restraints excluded: chain C residue 1023 GLU Chi-restraints excluded: chain D residue 134 LYS Chi-restraints excluded: chain D residue 142 LYS Chi-restraints excluded: chain D residue 144 VAL Chi-restraints excluded: chain D residue 145 ARG Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 151 ILE Chi-restraints excluded: chain D residue 153 ASP Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 171 LEU Chi-restraints excluded: chain D residue 177 HIS Chi-restraints excluded: chain D residue 190 ILE Chi-restraints excluded: chain D residue 193 THR Chi-restraints excluded: chain D residue 194 LYS Chi-restraints excluded: chain D residue 203 ILE Chi-restraints excluded: chain D residue 234 ILE Chi-restraints excluded: chain D residue 248 LEU Chi-restraints excluded: chain D residue 253 PHE Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 THR Chi-restraints excluded: chain D residue 290 ILE Chi-restraints excluded: chain D residue 300 LEU Chi-restraints excluded: chain D residue 301 MET Chi-restraints excluded: chain D residue 315 ILE Chi-restraints excluded: chain D residue 329 ASP Chi-restraints excluded: chain D residue 331 LEU Chi-restraints excluded: chain D residue 335 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 367 HIS Chi-restraints excluded: chain D residue 399 ILE Chi-restraints excluded: chain D residue 419 CYS Chi-restraints excluded: chain D residue 420 THR Chi-restraints excluded: chain D residue 425 GLN Chi-restraints excluded: chain D residue 436 SER Chi-restraints excluded: chain D residue 448 SER Chi-restraints excluded: chain D residue 481 LYS Chi-restraints excluded: chain D residue 494 LEU Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 524 THR Chi-restraints excluded: chain D residue 532 MET Chi-restraints excluded: chain D residue 535 LEU Chi-restraints excluded: chain D residue 552 LYS Chi-restraints excluded: chain D residue 577 VAL Chi-restraints excluded: chain D residue 583 LEU Chi-restraints excluded: chain D residue 584 VAL Chi-restraints excluded: chain D residue 592 LEU Chi-restraints excluded: chain D residue 617 LYS Chi-restraints excluded: chain D residue 630 LEU Chi-restraints excluded: chain D residue 652 LYS Chi-restraints excluded: chain D residue 662 ASP Chi-restraints excluded: chain D residue 671 GLU Chi-restraints excluded: chain D residue 681 LEU Chi-restraints excluded: chain D residue 775 LEU Chi-restraints excluded: chain D residue 777 LEU Chi-restraints excluded: chain D residue 797 ASN Chi-restraints excluded: chain D residue 1005 LEU Chi-restraints excluded: chain D residue 1013 GLU Chi-restraints excluded: chain D residue 1023 GLU Chi-restraints excluded: chain E residue 134 LYS Chi-restraints excluded: chain E residue 144 VAL Chi-restraints excluded: chain E residue 146 SER Chi-restraints excluded: chain E residue 151 ILE Chi-restraints excluded: chain E residue 153 ASP Chi-restraints excluded: chain E residue 162 VAL Chi-restraints excluded: chain E residue 171 LEU Chi-restraints excluded: chain E residue 177 HIS Chi-restraints excluded: chain E residue 190 ILE Chi-restraints excluded: chain E residue 193 THR Chi-restraints excluded: chain E residue 194 LYS Chi-restraints excluded: chain E residue 203 ILE Chi-restraints excluded: chain E residue 234 ILE Chi-restraints excluded: chain E residue 253 PHE Chi-restraints excluded: chain E residue 268 THR Chi-restraints excluded: chain E residue 290 ILE Chi-restraints excluded: chain E residue 296 ARG Chi-restraints excluded: chain E residue 297 ILE Chi-restraints excluded: chain E residue 300 LEU Chi-restraints excluded: chain E residue 315 ILE Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 332 LEU Chi-restraints excluded: chain E residue 335 LEU Chi-restraints excluded: chain E residue 336 ILE Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 367 HIS Chi-restraints excluded: chain E residue 399 ILE Chi-restraints excluded: chain E residue 407 THR Chi-restraints excluded: chain E residue 414 VAL Chi-restraints excluded: chain E residue 419 CYS Chi-restraints excluded: chain E residue 425 GLN Chi-restraints excluded: chain E residue 447 LEU Chi-restraints excluded: chain E residue 448 SER Chi-restraints excluded: chain E residue 481 LYS Chi-restraints excluded: chain E residue 494 LEU Chi-restraints excluded: chain E residue 502 PHE Chi-restraints excluded: chain E residue 516 LYS Chi-restraints excluded: chain E residue 524 THR Chi-restraints excluded: chain E residue 535 LEU Chi-restraints excluded: chain E residue 552 LYS Chi-restraints excluded: chain E residue 563 GLU Chi-restraints excluded: chain E residue 577 VAL Chi-restraints excluded: chain E residue 584 VAL Chi-restraints excluded: chain E residue 592 LEU Chi-restraints excluded: chain E residue 617 LYS Chi-restraints excluded: chain E residue 634 LEU Chi-restraints excluded: chain E residue 652 LYS Chi-restraints excluded: chain E residue 662 ASP Chi-restraints excluded: chain E residue 671 GLU Chi-restraints excluded: chain E residue 681 LEU Chi-restraints excluded: chain E residue 736 VAL Chi-restraints excluded: chain E residue 777 LEU Chi-restraints excluded: chain E residue 987 MET Chi-restraints excluded: chain E residue 1005 LEU Chi-restraints excluded: chain F residue 134 LYS Chi-restraints excluded: chain F residue 142 LYS Chi-restraints excluded: chain F residue 144 VAL Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 147 ARG Chi-restraints excluded: chain F residue 151 ILE Chi-restraints excluded: chain F residue 162 VAL Chi-restraints excluded: chain F residue 171 LEU Chi-restraints excluded: chain F residue 177 HIS Chi-restraints excluded: chain F residue 190 ILE Chi-restraints excluded: chain F residue 193 THR Chi-restraints excluded: chain F residue 194 LYS Chi-restraints excluded: chain F residue 203 ILE Chi-restraints excluded: chain F residue 234 ILE Chi-restraints excluded: chain F residue 235 LEU Chi-restraints excluded: chain F residue 266 LEU Chi-restraints excluded: chain F residue 268 THR Chi-restraints excluded: chain F residue 274 ASP Chi-restraints excluded: chain F residue 290 ILE Chi-restraints excluded: chain F residue 296 ARG Chi-restraints excluded: chain F residue 297 ILE Chi-restraints excluded: chain F residue 300 LEU Chi-restraints excluded: chain F residue 315 ILE Chi-restraints excluded: chain F residue 331 LEU Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain F residue 355 LEU Chi-restraints excluded: chain F residue 367 HIS Chi-restraints excluded: chain F residue 399 ILE Chi-restraints excluded: chain F residue 417 ILE Chi-restraints excluded: chain F residue 419 CYS Chi-restraints excluded: chain F residue 420 THR Chi-restraints excluded: chain F residue 422 LEU Chi-restraints excluded: chain F residue 425 GLN Chi-restraints excluded: chain F residue 436 SER Chi-restraints excluded: chain F residue 448 SER Chi-restraints excluded: chain F residue 481 LYS Chi-restraints excluded: chain F residue 502 PHE Chi-restraints excluded: chain F residue 516 LYS Chi-restraints excluded: chain F residue 524 THR Chi-restraints excluded: chain F residue 535 LEU Chi-restraints excluded: chain F residue 552 LYS Chi-restraints excluded: chain F residue 577 VAL Chi-restraints excluded: chain F residue 583 LEU Chi-restraints excluded: chain F residue 584 VAL Chi-restraints excluded: chain F residue 592 LEU Chi-restraints excluded: chain F residue 617 LYS Chi-restraints excluded: chain F residue 634 LEU Chi-restraints excluded: chain F residue 662 ASP Chi-restraints excluded: chain F residue 671 GLU Chi-restraints excluded: chain F residue 681 LEU Chi-restraints excluded: chain F residue 797 ASN Chi-restraints excluded: chain F residue 805 LEU Chi-restraints excluded: chain F residue 1023 GLU Chi-restraints excluded: chain G residue 134 LYS Chi-restraints excluded: chain G residue 144 VAL Chi-restraints excluded: chain G residue 146 SER Chi-restraints excluded: chain G residue 151 ILE Chi-restraints excluded: chain G residue 162 VAL Chi-restraints excluded: chain G residue 163 SER Chi-restraints excluded: chain G residue 171 LEU Chi-restraints excluded: chain G residue 177 HIS Chi-restraints excluded: chain G residue 190 ILE Chi-restraints excluded: chain G residue 193 THR Chi-restraints excluded: chain G residue 194 LYS Chi-restraints excluded: chain G residue 203 ILE Chi-restraints excluded: chain G residue 234 ILE Chi-restraints excluded: chain G residue 248 LEU Chi-restraints excluded: chain G residue 253 PHE Chi-restraints excluded: chain G residue 266 LEU Chi-restraints excluded: chain G residue 268 THR Chi-restraints excluded: chain G residue 272 LEU Chi-restraints excluded: chain G residue 290 ILE Chi-restraints excluded: chain G residue 297 ILE Chi-restraints excluded: chain G residue 300 LEU Chi-restraints excluded: chain G residue 315 ILE Chi-restraints excluded: chain G residue 321 ASP Chi-restraints excluded: chain G residue 330 ILE Chi-restraints excluded: chain G residue 331 LEU Chi-restraints excluded: chain G residue 332 LEU Chi-restraints excluded: chain G residue 335 LEU Chi-restraints excluded: chain G residue 355 LEU Chi-restraints excluded: chain G residue 367 HIS Chi-restraints excluded: chain G residue 399 ILE Chi-restraints excluded: chain G residue 419 CYS Chi-restraints excluded: chain G residue 420 THR Chi-restraints excluded: chain G residue 425 GLN Chi-restraints excluded: chain G residue 448 SER Chi-restraints excluded: chain G residue 470 CYS Chi-restraints excluded: chain G residue 481 LYS Chi-restraints excluded: chain G residue 494 LEU Chi-restraints excluded: chain G residue 502 PHE Chi-restraints excluded: chain G residue 524 THR Chi-restraints excluded: chain G residue 535 LEU Chi-restraints excluded: chain G residue 536 LEU Chi-restraints excluded: chain G residue 552 LYS Chi-restraints excluded: chain G residue 563 GLU Chi-restraints excluded: chain G residue 577 VAL Chi-restraints excluded: chain G residue 587 GLU Chi-restraints excluded: chain G residue 592 LEU Chi-restraints excluded: chain G residue 617 LYS Chi-restraints excluded: chain G residue 630 LEU Chi-restraints excluded: chain G residue 652 LYS Chi-restraints excluded: chain G residue 655 ILE Chi-restraints excluded: chain G residue 662 ASP Chi-restraints excluded: chain G residue 671 GLU Chi-restraints excluded: chain G residue 676 VAL Chi-restraints excluded: chain G residue 758 MET Chi-restraints excluded: chain G residue 797 ASN Chi-restraints excluded: chain G residue 987 MET Chi-restraints excluded: chain G residue 1023 GLU Chi-restraints excluded: chain H residue 134 LYS Chi-restraints excluded: chain H residue 142 LYS Chi-restraints excluded: chain H residue 144 VAL Chi-restraints excluded: chain H residue 145 ARG Chi-restraints excluded: chain H residue 146 SER Chi-restraints excluded: chain H residue 151 ILE Chi-restraints excluded: chain H residue 153 ASP Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain H residue 177 HIS Chi-restraints excluded: chain H residue 190 ILE Chi-restraints excluded: chain H residue 193 THR Chi-restraints excluded: chain H residue 194 LYS Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain H residue 234 ILE Chi-restraints excluded: chain H residue 253 PHE Chi-restraints excluded: chain H residue 268 THR Chi-restraints excluded: chain H residue 290 ILE Chi-restraints excluded: chain H residue 300 LEU Chi-restraints excluded: chain H residue 315 ILE Chi-restraints excluded: chain H residue 331 LEU Chi-restraints excluded: chain H residue 335 LEU Chi-restraints excluded: chain H residue 336 ILE Chi-restraints excluded: chain H residue 355 LEU Chi-restraints excluded: chain H residue 367 HIS Chi-restraints excluded: chain H residue 399 ILE Chi-restraints excluded: chain H residue 405 LEU Chi-restraints excluded: chain H residue 414 VAL Chi-restraints excluded: chain H residue 417 ILE Chi-restraints excluded: chain H residue 419 CYS Chi-restraints excluded: chain H residue 423 LYS Chi-restraints excluded: chain H residue 425 GLN Chi-restraints excluded: chain H residue 448 SER Chi-restraints excluded: chain H residue 481 LYS Chi-restraints excluded: chain H residue 516 LYS Chi-restraints excluded: chain H residue 524 THR Chi-restraints excluded: chain H residue 532 MET Chi-restraints excluded: chain H residue 535 LEU Chi-restraints excluded: chain H residue 552 LYS Chi-restraints excluded: chain H residue 558 VAL Chi-restraints excluded: chain H residue 577 VAL Chi-restraints excluded: chain H residue 583 LEU Chi-restraints excluded: chain H residue 584 VAL Chi-restraints excluded: chain H residue 592 LEU Chi-restraints excluded: chain H residue 617 LYS Chi-restraints excluded: chain H residue 630 LEU Chi-restraints excluded: chain H residue 634 LEU Chi-restraints excluded: chain H residue 662 ASP Chi-restraints excluded: chain H residue 671 GLU Chi-restraints excluded: chain H residue 676 VAL Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 775 LEU Chi-restraints excluded: chain H residue 777 LEU Chi-restraints excluded: chain H residue 987 MET Chi-restraints excluded: chain H residue 1023 GLU Chi-restraints excluded: chain I residue 134 LYS Chi-restraints excluded: chain I residue 142 LYS Chi-restraints excluded: chain I residue 144 VAL Chi-restraints excluded: chain I residue 145 ARG Chi-restraints excluded: chain I residue 146 SER Chi-restraints excluded: chain I residue 151 ILE Chi-restraints excluded: chain I residue 153 ASP Chi-restraints excluded: chain I residue 162 VAL Chi-restraints excluded: chain I residue 171 LEU Chi-restraints excluded: chain I residue 177 HIS Chi-restraints excluded: chain I residue 190 ILE Chi-restraints excluded: chain I residue 193 THR Chi-restraints excluded: chain I residue 194 LYS Chi-restraints excluded: chain I residue 203 ILE Chi-restraints excluded: chain I residue 248 LEU Chi-restraints excluded: chain I residue 253 PHE Chi-restraints excluded: chain I residue 266 LEU Chi-restraints excluded: chain I residue 268 THR Chi-restraints excluded: chain I residue 290 ILE Chi-restraints excluded: chain I residue 300 LEU Chi-restraints excluded: chain I residue 301 MET Chi-restraints excluded: chain I residue 315 ILE Chi-restraints excluded: chain I residue 329 ASP Chi-restraints excluded: chain I residue 331 LEU Chi-restraints excluded: chain I residue 335 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 367 HIS Chi-restraints excluded: chain I residue 399 ILE Chi-restraints excluded: chain I residue 405 LEU Chi-restraints excluded: chain I residue 419 CYS Chi-restraints excluded: chain I residue 420 THR Chi-restraints excluded: chain I residue 422 LEU Chi-restraints excluded: chain I residue 425 GLN Chi-restraints excluded: chain I residue 436 SER Chi-restraints excluded: chain I residue 472 LEU Chi-restraints excluded: chain I residue 481 LYS Chi-restraints excluded: chain I residue 494 LEU Chi-restraints excluded: chain I residue 524 THR Chi-restraints excluded: chain I residue 532 MET Chi-restraints excluded: chain I residue 535 LEU Chi-restraints excluded: chain I residue 552 LYS Chi-restraints excluded: chain I residue 577 VAL Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 584 VAL Chi-restraints excluded: chain I residue 592 LEU Chi-restraints excluded: chain I residue 617 LYS Chi-restraints excluded: chain I residue 652 LYS Chi-restraints excluded: chain I residue 655 ILE Chi-restraints excluded: chain I residue 662 ASP Chi-restraints excluded: chain I residue 671 GLU Chi-restraints excluded: chain I residue 676 VAL Chi-restraints excluded: chain I residue 681 LEU Chi-restraints excluded: chain I residue 775 LEU Chi-restraints excluded: chain I residue 777 LEU Chi-restraints excluded: chain I residue 797 ASN Chi-restraints excluded: chain I residue 1005 LEU Chi-restraints excluded: chain I residue 1013 GLU Chi-restraints excluded: chain I residue 1023 GLU Chi-restraints excluded: chain J residue 134 LYS Chi-restraints excluded: chain J residue 144 VAL Chi-restraints excluded: chain J residue 146 SER Chi-restraints excluded: chain J residue 151 ILE Chi-restraints excluded: chain J residue 153 ASP Chi-restraints excluded: chain J residue 162 VAL Chi-restraints excluded: chain J residue 171 LEU Chi-restraints excluded: chain J residue 177 HIS Chi-restraints excluded: chain J residue 190 ILE Chi-restraints excluded: chain J residue 193 THR Chi-restraints excluded: chain J residue 194 LYS Chi-restraints excluded: chain J residue 203 ILE Chi-restraints excluded: chain J residue 234 ILE Chi-restraints excluded: chain J residue 253 PHE Chi-restraints excluded: chain J residue 268 THR Chi-restraints excluded: chain J residue 290 ILE Chi-restraints excluded: chain J residue 296 ARG Chi-restraints excluded: chain J residue 297 ILE Chi-restraints excluded: chain J residue 300 LEU Chi-restraints excluded: chain J residue 315 ILE Chi-restraints excluded: chain J residue 332 LEU Chi-restraints excluded: chain J residue 335 LEU Chi-restraints excluded: chain J residue 355 LEU Chi-restraints excluded: chain J residue 367 HIS Chi-restraints excluded: chain J residue 399 ILE Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 414 VAL Chi-restraints excluded: chain J residue 419 CYS Chi-restraints excluded: chain J residue 425 GLN Chi-restraints excluded: chain J residue 447 LEU Chi-restraints excluded: chain J residue 448 SER Chi-restraints excluded: chain J residue 481 LYS Chi-restraints excluded: chain J residue 502 PHE Chi-restraints excluded: chain J residue 516 LYS Chi-restraints excluded: chain J residue 524 THR Chi-restraints excluded: chain J residue 535 LEU Chi-restraints excluded: chain J residue 552 LYS Chi-restraints excluded: chain J residue 563 GLU Chi-restraints excluded: chain J residue 577 VAL Chi-restraints excluded: chain J residue 584 VAL Chi-restraints excluded: chain J residue 592 LEU Chi-restraints excluded: chain J residue 617 LYS Chi-restraints excluded: chain J residue 622 GLN Chi-restraints excluded: chain J residue 634 LEU Chi-restraints excluded: chain J residue 652 LYS Chi-restraints excluded: chain J residue 662 ASP Chi-restraints excluded: chain J residue 671 GLU Chi-restraints excluded: chain J residue 676 VAL Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 736 VAL Chi-restraints excluded: chain J residue 987 MET Chi-restraints excluded: chain J residue 1005 LEU Chi-restraints excluded: chain J residue 1013 GLU Chi-restraints excluded: chain J residue 1023 GLU Chi-restraints excluded: chain L residue 246 LEU Chi-restraints excluded: chain M residue 104 ASP Chi-restraints excluded: chain M residue 126 PHE Chi-restraints excluded: chain M residue 246 LEU Chi-restraints excluded: chain N residue 104 ASP Chi-restraints excluded: chain N residue 126 PHE Chi-restraints excluded: chain N residue 242 ASN Chi-restraints excluded: chain N residue 246 LEU Chi-restraints excluded: chain O residue 126 PHE Chi-restraints excluded: chain O residue 246 LEU Chi-restraints excluded: chain P residue 118 ASP Chi-restraints excluded: chain P residue 242 ASN Chi-restraints excluded: chain P residue 246 LEU Chi-restraints excluded: chain Q residue 170 THR Chi-restraints excluded: chain Q residue 246 LEU Chi-restraints excluded: chain R residue 104 ASP Chi-restraints excluded: chain R residue 126 PHE Chi-restraints excluded: chain R residue 242 ASN Chi-restraints excluded: chain R residue 246 LEU Chi-restraints excluded: chain S residue 118 ASP Chi-restraints excluded: chain S residue 247 CYS Chi-restraints excluded: chain T residue 126 PHE Chi-restraints excluded: chain T residue 247 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1110 random chunks: chunk 699 optimal weight: 0.4980 chunk 938 optimal weight: 3.9990 chunk 269 optimal weight: 1.9990 chunk 811 optimal weight: 5.9990 chunk 130 optimal weight: 3.9990 chunk 244 optimal weight: 30.0000 chunk 881 optimal weight: 40.0000 chunk 369 optimal weight: 0.8980 chunk 905 optimal weight: 7.9990 chunk 111 optimal weight: 4.9990 chunk 162 optimal weight: 0.0060 overall best weight: 1.4800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 308 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 391 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 624 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 622 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 465 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 479 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 480 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 672 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1002 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 211 ASN ** L 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 91 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 93 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 144 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4935 r_free = 0.4935 target = 0.188764 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.4612 r_free = 0.4612 target = 0.142810 restraints weight = 277403.724| |-----------------------------------------------------------------------------| r_work (start): 0.4377 rms_B_bonded: 4.78 r_work: 0.3911 rms_B_bonded: 3.69 restraints_weight: 0.5000 r_work (final): 0.3911 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7563 moved from start: 0.2593 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 87460 Z= 0.211 Angle : 0.514 10.470 118570 Z= 0.263 Chirality : 0.036 0.179 13600 Planarity : 0.003 0.059 15110 Dihedral : 5.694 57.714 12207 Min Nonbonded Distance : 1.723 Molprobity Statistics. All-atom Clashscore : 55.45 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.54 % Favored : 92.19 % Rotamer: Outliers : 5.98 % Allowed : 28.22 % Favored : 65.80 % 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: -0.56 (0.08), residues: 11010 helix: 1.40 (0.08), residues: 4920 sheet: -1.99 (0.13), residues: 1570 loop : -1.78 (0.09), residues: 4520 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP J 243 HIS 0.010 0.001 HIS H 465 PHE 0.015 0.001 PHE B 683 TYR 0.010 0.001 TYR H 255 ARG 0.007 0.000 ARG D 759 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28453.30 seconds wall clock time: 499 minutes 10.97 seconds (29950.97 seconds total)