Starting phenix.real_space_refine on Sun Mar 24 12:30:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdk_41165/03_2024/8tdk_41165.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdk_41165/03_2024/8tdk_41165.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdk_41165/03_2024/8tdk_41165.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdk_41165/03_2024/8tdk_41165.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdk_41165/03_2024/8tdk_41165.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdk_41165/03_2024/8tdk_41165.pdb" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.070 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: 5 Type Number sf(0) Gaussians S 84 5.16 5 C 14308 2.51 5 N 3850 2.21 5 O 4032 1.98 5 H 19348 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 720": "OD1" <-> "OD2" Residue "A ASP 727": "OD1" <-> "OD2" Residue "B ASP 720": "OD1" <-> "OD2" Residue "B ASP 727": "OD1" <-> "OD2" Residue "C ASP 720": "OD1" <-> "OD2" Residue "C ASP 727": "OD1" <-> "OD2" Residue "D ASP 720": "OD1" <-> "OD2" Residue "D ASP 727": "OD1" <-> "OD2" Residue "E ASP 720": "OD1" <-> "OD2" Residue "E ASP 727": "OD1" <-> "OD2" Residue "F ASP 720": "OD1" <-> "OD2" Residue "F ASP 727": "OD1" <-> "OD2" Residue "G ASP 720": "OD1" <-> "OD2" Residue "G ASP 727": "OD1" <-> "OD2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 41622 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Chain: "B" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Chain: "C" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Chain: "D" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Chain: "E" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Chain: "F" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Chain: "G" Number of atoms: 5946 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 5946 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 677 Unresolved non-hydrogen angles: 875 Unresolved non-hydrogen dihedrals: 573 Unresolved non-hydrogen chiralities: 70 Planarities with less than four sites: {'GLN:plan1': 5, 'ASP:plan': 6, 'TYR:plan': 5, 'ASN:plan1': 10, 'TRP:plan': 5, 'HIS:plan': 5, 'PHE:plan': 17, 'GLU:plan': 11, 'ARG:plan': 12} Unresolved non-hydrogen planarities: 379 Time building chain proxies: 19.00, per 1000 atoms: 0.46 Number of scatterers: 41622 At special positions: 0 Unit cell: (145.2, 147.6, 139.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 84 16.00 O 4032 8.00 N 3850 7.00 C 14308 6.00 H 19348 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: 32.47 Conformation dependent library (CDL) restraints added in 4.6 seconds 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6440 Finding SS restraints... Secondary structure from input PDB file: 105 helices and 16 sheets defined 69.8% alpha, 12.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.20 Creating SS restraints... Processing helix chain 'A' and resid 166 through 188 Processing helix chain 'A' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS A 192 " --> pdb=" O ILE A 188 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET A 215 " --> pdb=" O ILE A 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU A 216 " --> pdb=" O PHE A 212 " (cutoff:3.500A) Processing helix chain 'A' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS A 248 " --> pdb=" O HIS A 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER A 249 " --> pdb=" O GLY A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS A 279 " --> pdb=" O PRO A 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN A 315 " --> pdb=" O ASN A 311 " (cutoff:3.500A) Processing helix chain 'A' and resid 388 through 396 Processing helix chain 'A' and resid 433 through 443 Processing helix chain 'A' and resid 451 through 459 Processing helix chain 'A' and resid 460 through 468 Processing helix chain 'A' and resid 482 through 533 Processing helix chain 'A' and resid 537 through 555 Processing helix chain 'A' and resid 555 through 571 Processing helix chain 'A' and resid 612 through 616 Processing helix chain 'A' and resid 642 through 659 removed outlier: 3.545A pdb=" N ILE A 646 " --> pdb=" O PRO A 642 " (cutoff:3.500A) Processing helix chain 'A' and resid 695 through 718 Processing helix chain 'B' and resid 167 through 188 Processing helix chain 'B' and resid 188 through 193 removed outlier: 4.470A pdb=" N LYS B 192 " --> pdb=" O ILE B 188 " (cutoff:3.500A) Processing helix chain 'B' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET B 215 " --> pdb=" O ILE B 211 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N LEU B 216 " --> pdb=" O PHE B 212 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS B 248 " --> pdb=" O HIS B 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER B 249 " --> pdb=" O GLY B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS B 279 " --> pdb=" O PRO B 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN B 315 " --> pdb=" O ASN B 311 " (cutoff:3.500A) Processing helix chain 'B' and resid 388 through 396 Processing helix chain 'B' and resid 433 through 443 Processing helix chain 'B' and resid 451 through 459 Processing helix chain 'B' and resid 460 through 468 Processing helix chain 'B' and resid 482 through 533 Processing helix chain 'B' and resid 537 through 555 Processing helix chain 'B' and resid 555 through 571 Processing helix chain 'B' and resid 612 through 616 Processing helix chain 'B' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE B 646 " --> pdb=" O PRO B 642 " (cutoff:3.500A) Processing helix chain 'B' and resid 695 through 718 Processing helix chain 'C' and resid 167 through 188 Processing helix chain 'C' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS C 192 " --> pdb=" O ILE C 188 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET C 215 " --> pdb=" O ILE C 211 " (cutoff:3.500A) removed outlier: 5.363A pdb=" N LEU C 216 " --> pdb=" O PHE C 212 " (cutoff:3.500A) Processing helix chain 'C' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS C 248 " --> pdb=" O HIS C 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER C 249 " --> pdb=" O GLY C 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS C 279 " --> pdb=" O PRO C 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN C 315 " --> pdb=" O ASN C 311 " (cutoff:3.500A) Processing helix chain 'C' and resid 388 through 396 Processing helix chain 'C' and resid 433 through 443 Processing helix chain 'C' and resid 451 through 459 Processing helix chain 'C' and resid 460 through 468 Processing helix chain 'C' and resid 482 through 533 Processing helix chain 'C' and resid 537 through 555 Processing helix chain 'C' and resid 555 through 571 Processing helix chain 'C' and resid 612 through 616 Processing helix chain 'C' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE C 646 " --> pdb=" O PRO C 642 " (cutoff:3.500A) Processing helix chain 'C' and resid 695 through 718 Processing helix chain 'D' and resid 167 through 188 Processing helix chain 'D' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS D 192 " --> pdb=" O ILE D 188 " (cutoff:3.500A) Processing helix chain 'D' and resid 201 through 232 removed outlier: 4.866A pdb=" N MET D 215 " --> pdb=" O ILE D 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU D 216 " --> pdb=" O PHE D 212 " (cutoff:3.500A) Processing helix chain 'D' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS D 248 " --> pdb=" O HIS D 244 " (cutoff:3.500A) removed outlier: 4.976A pdb=" N SER D 249 " --> pdb=" O GLY D 245 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS D 279 " --> pdb=" O PRO D 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN D 315 " --> pdb=" O ASN D 311 " (cutoff:3.500A) Processing helix chain 'D' and resid 388 through 396 Processing helix chain 'D' and resid 433 through 443 Processing helix chain 'D' and resid 451 through 459 Processing helix chain 'D' and resid 460 through 468 Processing helix chain 'D' and resid 482 through 533 Processing helix chain 'D' and resid 537 through 555 Processing helix chain 'D' and resid 555 through 571 Processing helix chain 'D' and resid 612 through 616 Processing helix chain 'D' and resid 642 through 659 removed outlier: 3.545A pdb=" N ILE D 646 " --> pdb=" O PRO D 642 " (cutoff:3.500A) Processing helix chain 'D' and resid 695 through 718 Processing helix chain 'E' and resid 167 through 188 Processing helix chain 'E' and resid 188 through 193 removed outlier: 4.470A pdb=" N LYS E 192 " --> pdb=" O ILE E 188 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET E 215 " --> pdb=" O ILE E 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU E 216 " --> pdb=" O PHE E 212 " (cutoff:3.500A) Processing helix chain 'E' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS E 248 " --> pdb=" O HIS E 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER E 249 " --> pdb=" O GLY E 245 " (cutoff:3.500A) Processing helix chain 'E' and resid 274 through 334 removed outlier: 4.019A pdb=" N LYS E 279 " --> pdb=" O PRO E 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN E 315 " --> pdb=" O ASN E 311 " (cutoff:3.500A) Processing helix chain 'E' and resid 388 through 396 Processing helix chain 'E' and resid 433 through 443 Processing helix chain 'E' and resid 451 through 459 Processing helix chain 'E' and resid 460 through 468 Processing helix chain 'E' and resid 482 through 533 Processing helix chain 'E' and resid 537 through 555 Processing helix chain 'E' and resid 555 through 571 Processing helix chain 'E' and resid 612 through 616 Processing helix chain 'E' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE E 646 " --> pdb=" O PRO E 642 " (cutoff:3.500A) Processing helix chain 'E' and resid 695 through 718 Processing helix chain 'F' and resid 167 through 188 Processing helix chain 'F' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS F 192 " --> pdb=" O ILE F 188 " (cutoff:3.500A) Processing helix chain 'F' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET F 215 " --> pdb=" O ILE F 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU F 216 " --> pdb=" O PHE F 212 " (cutoff:3.500A) Processing helix chain 'F' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS F 248 " --> pdb=" O HIS F 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER F 249 " --> pdb=" O GLY F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS F 279 " --> pdb=" O PRO F 275 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ASN F 315 " --> pdb=" O ASN F 311 " (cutoff:3.500A) Processing helix chain 'F' and resid 388 through 396 Processing helix chain 'F' and resid 433 through 443 Processing helix chain 'F' and resid 451 through 459 Processing helix chain 'F' and resid 460 through 468 Processing helix chain 'F' and resid 482 through 533 Processing helix chain 'F' and resid 537 through 555 Processing helix chain 'F' and resid 555 through 571 Processing helix chain 'F' and resid 612 through 616 Processing helix chain 'F' and resid 642 through 659 removed outlier: 3.546A pdb=" N ILE F 646 " --> pdb=" O PRO F 642 " (cutoff:3.500A) Processing helix chain 'F' and resid 695 through 718 Processing helix chain 'G' and resid 167 through 188 Processing helix chain 'G' and resid 188 through 193 removed outlier: 4.471A pdb=" N LYS G 192 " --> pdb=" O ILE G 188 " (cutoff:3.500A) Processing helix chain 'G' and resid 201 through 232 removed outlier: 4.867A pdb=" N MET G 215 " --> pdb=" O ILE G 211 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU G 216 " --> pdb=" O PHE G 212 " (cutoff:3.500A) Processing helix chain 'G' and resid 236 through 267 removed outlier: 5.035A pdb=" N LYS G 248 " --> pdb=" O HIS G 244 " (cutoff:3.500A) removed outlier: 4.975A pdb=" N SER G 249 " --> pdb=" O GLY G 245 " (cutoff:3.500A) Processing helix chain 'G' and resid 274 through 334 removed outlier: 4.020A pdb=" N LYS G 279 " --> pdb=" O PRO G 275 " (cutoff:3.500A) removed outlier: 4.894A pdb=" N ASN G 315 " --> pdb=" O ASN G 311 " (cutoff:3.500A) Processing helix chain 'G' and resid 388 through 396 Processing helix chain 'G' and resid 433 through 443 Processing helix chain 'G' and resid 451 through 459 Processing helix chain 'G' and resid 460 through 468 Processing helix chain 'G' and resid 482 through 533 Processing helix chain 'G' and resid 537 through 555 Processing helix chain 'G' and resid 555 through 571 Processing helix chain 'G' and resid 612 through 616 Processing helix chain 'G' and resid 642 through 659 removed outlier: 3.545A pdb=" N ILE G 646 " --> pdb=" O PRO G 642 " (cutoff:3.500A) Processing helix chain 'G' and resid 695 through 718 Processing sheet with id=AA1, first strand: chain 'A' and resid 195 through 196 Processing sheet with id=AA2, first strand: chain 'A' and resid 580 through 583 removed outlier: 6.501A pdb=" N VAL A 599 " --> pdb=" O GLU A 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET A 593 " --> pdb=" O THR A 597 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N THR A 597 " --> pdb=" O MET A 593 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N THR A 598 " --> pdb=" O TYR A 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS A 607 " --> pdb=" O ASN G 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL G 599 " --> pdb=" O GLU G 591 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N MET G 593 " --> pdb=" O THR G 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR G 597 " --> pdb=" O MET G 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR G 598 " --> pdb=" O TYR G 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS G 607 " --> pdb=" O ASN F 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL F 599 " --> pdb=" O GLU F 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET F 593 " --> pdb=" O THR F 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR F 597 " --> pdb=" O MET F 593 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N THR F 598 " --> pdb=" O TYR F 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS F 607 " --> pdb=" O ASN E 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL E 599 " --> pdb=" O GLU E 591 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N MET E 593 " --> pdb=" O THR E 597 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N THR E 597 " --> pdb=" O MET E 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR E 598 " --> pdb=" O TYR E 610 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LYS E 607 " --> pdb=" O ASN D 622 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N VAL D 599 " --> pdb=" O GLU D 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET D 593 " --> pdb=" O THR D 597 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N THR D 597 " --> pdb=" O MET D 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR D 598 " --> pdb=" O TYR D 610 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N LYS D 607 " --> pdb=" O ASN C 622 " (cutoff:3.500A) removed outlier: 6.500A pdb=" N VAL C 599 " --> pdb=" O GLU C 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET C 593 " --> pdb=" O THR C 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR C 597 " --> pdb=" O MET C 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR C 598 " --> pdb=" O TYR C 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS C 607 " --> pdb=" O ASN B 622 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N VAL B 599 " --> pdb=" O GLU B 591 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N MET B 593 " --> pdb=" O THR B 597 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N THR B 597 " --> pdb=" O MET B 593 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR B 598 " --> pdb=" O TYR B 610 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N LYS B 607 " --> pdb=" O ASN A 622 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N SER A 621 " --> pdb=" O VAL A 582 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 630 through 638 removed outlier: 3.523A pdb=" N ILE A 637 " --> pdb=" O LEU A 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS A 680 " --> pdb=" O ILE A 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE A 675 " --> pdb=" O LYS A 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS A 682 " --> pdb=" O LYS A 673 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ASP A 688 " --> pdb=" O VAL A 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL A 667 " --> pdb=" O ASP A 688 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 726 through 730 removed outlier: 6.447A pdb=" N ASP A 727 " --> pdb=" O GLN B 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE B 728 " --> pdb=" O ASP A 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN A 729 " --> pdb=" O ILE B 728 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LEU B 730 " --> pdb=" O ASN A 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP B 727 " --> pdb=" O GLN C 726 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N ILE C 728 " --> pdb=" O ASP B 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN B 729 " --> pdb=" O ILE C 728 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N LEU C 730 " --> pdb=" O ASN B 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP C 727 " --> pdb=" O GLN D 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE D 728 " --> pdb=" O ASP C 727 " (cutoff:3.500A) removed outlier: 6.037A pdb=" N ASN C 729 " --> pdb=" O ILE D 728 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N LEU D 730 " --> pdb=" O ASN C 729 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ASP D 727 " --> pdb=" O GLN E 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE E 728 " --> pdb=" O ASP D 727 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N ASN D 729 " --> pdb=" O ILE E 728 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LEU E 730 " --> pdb=" O ASN D 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP E 727 " --> pdb=" O GLN F 726 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N ILE F 728 " --> pdb=" O ASP E 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN E 729 " --> pdb=" O ILE F 728 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N LEU F 730 " --> pdb=" O ASN E 729 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N ASP F 727 " --> pdb=" O GLN G 726 " (cutoff:3.500A) removed outlier: 7.485A pdb=" N ILE G 728 " --> pdb=" O ASP F 727 " (cutoff:3.500A) removed outlier: 6.038A pdb=" N ASN F 729 " --> pdb=" O ILE G 728 " (cutoff:3.500A) removed outlier: 7.861A pdb=" N LEU G 730 " --> pdb=" O ASN F 729 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N GLN A 726 " --> pdb=" O ASP G 727 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 195 through 196 Processing sheet with id=AA6, first strand: chain 'B' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE B 637 " --> pdb=" O LEU B 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS B 680 " --> pdb=" O ILE B 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE B 675 " --> pdb=" O LYS B 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS B 682 " --> pdb=" O LYS B 673 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ASP B 688 " --> pdb=" O VAL B 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL B 667 " --> pdb=" O ASP B 688 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 195 through 196 Processing sheet with id=AA8, first strand: chain 'C' and resid 630 through 638 removed outlier: 3.523A pdb=" N ILE C 637 " --> pdb=" O LEU C 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS C 680 " --> pdb=" O ILE C 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE C 675 " --> pdb=" O LYS C 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS C 682 " --> pdb=" O LYS C 673 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASP C 688 " --> pdb=" O VAL C 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL C 667 " --> pdb=" O ASP C 688 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 195 through 196 Processing sheet with id=AB1, first strand: chain 'D' and resid 630 through 638 removed outlier: 3.523A pdb=" N ILE D 637 " --> pdb=" O LEU D 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS D 680 " --> pdb=" O ILE D 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE D 675 " --> pdb=" O LYS D 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS D 682 " --> pdb=" O LYS D 673 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP D 688 " --> pdb=" O VAL D 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL D 667 " --> pdb=" O ASP D 688 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 195 through 196 Processing sheet with id=AB3, first strand: chain 'E' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE E 637 " --> pdb=" O LEU E 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS E 680 " --> pdb=" O ILE E 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE E 675 " --> pdb=" O LYS E 680 " (cutoff:3.500A) removed outlier: 7.123A pdb=" N LYS E 682 " --> pdb=" O LYS E 673 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP E 688 " --> pdb=" O VAL E 667 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N VAL E 667 " --> pdb=" O ASP E 688 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 195 through 196 Processing sheet with id=AB5, first strand: chain 'F' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE F 637 " --> pdb=" O LEU F 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS F 680 " --> pdb=" O ILE F 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE F 675 " --> pdb=" O LYS F 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS F 682 " --> pdb=" O LYS F 673 " (cutoff:3.500A) removed outlier: 4.407A pdb=" N ASP F 688 " --> pdb=" O VAL F 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL F 667 " --> pdb=" O ASP F 688 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'G' and resid 195 through 196 Processing sheet with id=AB7, first strand: chain 'G' and resid 630 through 638 removed outlier: 3.524A pdb=" N ILE G 637 " --> pdb=" O LEU G 681 " (cutoff:3.500A) removed outlier: 7.879A pdb=" N LYS G 680 " --> pdb=" O ILE G 675 " (cutoff:3.500A) removed outlier: 5.564A pdb=" N ILE G 675 " --> pdb=" O LYS G 680 " (cutoff:3.500A) removed outlier: 7.124A pdb=" N LYS G 682 " --> pdb=" O LYS G 673 " (cutoff:3.500A) removed outlier: 4.408A pdb=" N ASP G 688 " --> pdb=" O VAL G 667 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N VAL G 667 " --> pdb=" O ASP G 688 " (cutoff:3.500A) 2011 hydrogen bonds defined for protein. 5970 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: 16.29 Time building geometry restraints manager: 33.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.84 - 1.03: 19320 1.03 - 1.23: 35 1.23 - 1.42: 9044 1.42 - 1.62: 13426 1.62 - 1.81: 140 Bond restraints: 41965 Sorted by residual: bond pdb=" N THR F 166 " pdb=" CA THR F 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.03e+00 bond pdb=" N THR G 166 " pdb=" CA THR G 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.02e+00 bond pdb=" N THR C 166 " pdb=" CA THR C 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.99e+00 bond pdb=" N THR A 166 " pdb=" CA THR A 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.97e+00 bond pdb=" N THR B 166 " pdb=" CA THR B 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 2.96e+00 ... (remaining 41960 not shown) Histogram of bond angle deviations from ideal: 100.55 - 107.23: 945 107.23 - 113.92: 48592 113.92 - 120.60: 14341 120.60 - 127.29: 11309 127.29 - 133.97: 203 Bond angle restraints: 75390 Sorted by residual: angle pdb=" CA MET B 522 " pdb=" CB MET B 522 " pdb=" CG MET B 522 " ideal model delta sigma weight residual 114.10 119.52 -5.42 2.00e+00 2.50e-01 7.33e+00 angle pdb=" CA MET G 522 " pdb=" CB MET G 522 " pdb=" CG MET G 522 " ideal model delta sigma weight residual 114.10 119.50 -5.40 2.00e+00 2.50e-01 7.29e+00 angle pdb=" CA MET D 522 " pdb=" CB MET D 522 " pdb=" CG MET D 522 " ideal model delta sigma weight residual 114.10 119.50 -5.40 2.00e+00 2.50e-01 7.28e+00 angle pdb=" CA MET F 522 " pdb=" CB MET F 522 " pdb=" CG MET F 522 " ideal model delta sigma weight residual 114.10 119.47 -5.37 2.00e+00 2.50e-01 7.20e+00 angle pdb=" CA MET C 522 " pdb=" CB MET C 522 " pdb=" CG MET C 522 " ideal model delta sigma weight residual 114.10 119.47 -5.37 2.00e+00 2.50e-01 7.20e+00 ... (remaining 75385 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.90: 18998 16.90 - 33.80: 1008 33.80 - 50.70: 322 50.70 - 67.59: 49 67.59 - 84.49: 21 Dihedral angle restraints: 20398 sinusoidal: 9492 harmonic: 10906 Sorted by residual: dihedral pdb=" CB MET C 588 " pdb=" CG MET C 588 " pdb=" SD MET C 588 " pdb=" CE MET C 588 " ideal model delta sinusoidal sigma weight residual 60.00 6.87 53.13 3 1.50e+01 4.44e-03 9.18e+00 dihedral pdb=" CB MET F 588 " pdb=" CG MET F 588 " pdb=" SD MET F 588 " pdb=" CE MET F 588 " ideal model delta sinusoidal sigma weight residual 60.00 6.90 53.10 3 1.50e+01 4.44e-03 9.18e+00 dihedral pdb=" CB MET D 588 " pdb=" CG MET D 588 " pdb=" SD MET D 588 " pdb=" CE MET D 588 " ideal model delta sinusoidal sigma weight residual 60.00 6.92 53.08 3 1.50e+01 4.44e-03 9.17e+00 ... (remaining 20395 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 2550 0.025 - 0.050: 839 0.050 - 0.075: 425 0.075 - 0.100: 115 0.100 - 0.125: 103 Chirality restraints: 4032 Sorted by residual: chirality pdb=" CA ILE B 728 " pdb=" N ILE B 728 " pdb=" C ILE B 728 " pdb=" CB ILE B 728 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.13 2.00e-01 2.50e+01 3.93e-01 chirality pdb=" CA ILE F 728 " pdb=" N ILE F 728 " pdb=" C ILE F 728 " pdb=" CB ILE F 728 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.85e-01 chirality pdb=" CA ILE E 728 " pdb=" N ILE E 728 " pdb=" C ILE E 728 " pdb=" CB ILE E 728 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.82e-01 ... (remaining 4029 not shown) Planarity restraints: 7098 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL F 314 " -0.007 2.00e-02 2.50e+03 1.43e-02 2.04e+00 pdb=" C VAL F 314 " 0.025 2.00e-02 2.50e+03 pdb=" O VAL F 314 " -0.009 2.00e-02 2.50e+03 pdb=" N ASN F 315 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL G 314 " -0.007 2.00e-02 2.50e+03 1.42e-02 2.03e+00 pdb=" C VAL G 314 " 0.025 2.00e-02 2.50e+03 pdb=" O VAL G 314 " -0.009 2.00e-02 2.50e+03 pdb=" N ASN G 315 " -0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA VAL C 314 " 0.007 2.00e-02 2.50e+03 1.42e-02 2.02e+00 pdb=" C VAL C 314 " -0.025 2.00e-02 2.50e+03 pdb=" O VAL C 314 " 0.009 2.00e-02 2.50e+03 pdb=" N ASN C 315 " 0.008 2.00e-02 2.50e+03 ... (remaining 7095 not shown) Histogram of nonbonded interaction distances: 1.59 - 2.19: 1870 2.19 - 2.80: 78162 2.80 - 3.40: 109231 3.40 - 4.00: 130120 4.00 - 4.60: 203302 Nonbonded interactions: 522685 Sorted by model distance: nonbonded pdb=" OE1 GLU B 676 " pdb=" H GLU B 676 " model vdw 1.594 1.850 nonbonded pdb=" OE1 GLU G 676 " pdb=" H GLU G 676 " model vdw 1.594 1.850 nonbonded pdb=" OE1 GLU F 676 " pdb=" H GLU F 676 " model vdw 1.594 1.850 nonbonded pdb=" OE1 GLU C 676 " pdb=" H GLU C 676 " model vdw 1.594 1.850 nonbonded pdb=" OE1 GLU A 676 " pdb=" H GLU A 676 " model vdw 1.594 1.850 ... (remaining 522680 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' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.190 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.680 Extract box with map and model: 7.170 Check model and map are aligned: 0.590 Set scattering table: 0.360 Process input model: 125.090 Find NCS groups from input model: 2.180 Set up NCS constraints: 0.210 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.740 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 140.210 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7710 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 : 0.002 0.033 22617 Z= 0.128 Angle : 0.426 8.145 31052 Z= 0.231 Chirality : 0.036 0.125 4032 Planarity : 0.002 0.016 3927 Dihedral : 12.429 73.441 7014 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 4.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 0.00 % Allowed : 11.94 % Favored : 88.06 % 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: 5.24 (0.15), residues: 3213 helix: 4.32 (0.10), residues: 2170 sheet: 0.97 (0.31), residues: 301 loop : 1.77 (0.28), residues: 742 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP B 263 HIS 0.001 0.000 HIS E 718 PHE 0.005 0.000 PHE E 563 TYR 0.002 0.000 TYR F 721 ARG 0.001 0.000 ARG D 712 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 318 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 318 time to evaluate : 3.376 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 720 ASP cc_start: 0.7371 (m-30) cc_final: 0.7138 (m-30) REVERT: D 720 ASP cc_start: 0.7324 (m-30) cc_final: 0.7112 (m-30) REVERT: E 720 ASP cc_start: 0.7406 (m-30) cc_final: 0.7166 (m-30) REVERT: F 678 MET cc_start: 0.7799 (ptt) cc_final: 0.7564 (ppp) REVERT: G 720 ASP cc_start: 0.7534 (m-30) cc_final: 0.7296 (m-30) outliers start: 0 outliers final: 0 residues processed: 318 average time/residue: 0.5013 time to fit residues: 276.8967 Evaluate side-chains 311 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 311 time to evaluate : 3.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 271 optimal weight: 4.9990 chunk 244 optimal weight: 7.9990 chunk 135 optimal weight: 3.9990 chunk 83 optimal weight: 5.9990 chunk 164 optimal weight: 0.9990 chunk 130 optimal weight: 3.9990 chunk 252 optimal weight: 20.0000 chunk 97 optimal weight: 20.0000 chunk 153 optimal weight: 20.0000 chunk 187 optimal weight: 20.0000 chunk 292 optimal weight: 30.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 594 ASN B 594 ASN D 594 ASN F 594 ASN G 594 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7829 moved from start: 0.1191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 22617 Z= 0.350 Angle : 0.521 8.045 31052 Z= 0.289 Chirality : 0.038 0.155 4032 Planarity : 0.003 0.027 3927 Dihedral : 2.708 11.603 3346 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 5.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 1.17 % Allowed : 12.22 % Favored : 86.61 % 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: 4.98 (0.15), residues: 3213 helix: 4.21 (0.10), residues: 2191 sheet: 0.23 (0.28), residues: 301 loop : 1.61 (0.27), residues: 721 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP G 664 HIS 0.009 0.001 HIS G 668 PHE 0.016 0.001 PHE D 635 TYR 0.010 0.001 TYR C 609 ARG 0.002 0.000 ARG A 652 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 323 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 302 time to evaluate : 3.265 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 522 MET cc_start: 0.9296 (mmp) cc_final: 0.9079 (mmm) REVERT: D 522 MET cc_start: 0.9042 (mmm) cc_final: 0.8593 (mmm) REVERT: E 522 MET cc_start: 0.9118 (mmm) cc_final: 0.8702 (mmm) REVERT: F 678 MET cc_start: 0.8177 (ptt) cc_final: 0.7823 (ppp) REVERT: G 522 MET cc_start: 0.9034 (mmm) cc_final: 0.8620 (mmm) outliers start: 21 outliers final: 10 residues processed: 310 average time/residue: 0.5525 time to fit residues: 298.2501 Evaluate side-chains 300 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 290 time to evaluate : 3.297 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain D residue 293 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain E residue 293 THR Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain G residue 521 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 162 optimal weight: 5.9990 chunk 90 optimal weight: 0.9990 chunk 243 optimal weight: 1.9990 chunk 199 optimal weight: 9.9990 chunk 80 optimal weight: 4.9990 chunk 292 optimal weight: 30.0000 chunk 316 optimal weight: 0.9990 chunk 260 optimal weight: 3.9990 chunk 290 optimal weight: 7.9990 chunk 99 optimal weight: 7.9990 chunk 235 optimal weight: 30.0000 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 594 ASN D 594 ASN F 594 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7828 moved from start: 0.1352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 22617 Z= 0.215 Angle : 0.429 5.469 31052 Z= 0.243 Chirality : 0.036 0.136 4032 Planarity : 0.002 0.021 3927 Dihedral : 2.677 11.059 3346 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 4.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.15 % Favored : 97.85 % Rotamer: Outliers : 1.28 % Allowed : 12.67 % Favored : 86.05 % 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: 5.02 (0.15), residues: 3213 helix: 4.38 (0.10), residues: 2177 sheet: 0.12 (0.28), residues: 301 loop : 1.25 (0.27), residues: 735 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP D 263 HIS 0.003 0.001 HIS E 689 PHE 0.008 0.001 PHE D 543 TYR 0.006 0.001 TYR C 686 ARG 0.002 0.000 ARG F 652 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 330 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 307 time to evaluate : 3.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 564 GLU cc_start: 0.8054 (pt0) cc_final: 0.7809 (pt0) REVERT: A 629 MET cc_start: 0.8286 (mtp) cc_final: 0.8045 (mmm) REVERT: C 522 MET cc_start: 0.8800 (mmm) cc_final: 0.8533 (mmm) REVERT: E 522 MET cc_start: 0.9124 (mmm) cc_final: 0.8690 (mmm) REVERT: F 678 MET cc_start: 0.8156 (ptt) cc_final: 0.7939 (ppp) REVERT: F 720 ASP cc_start: 0.7898 (m-30) cc_final: 0.7619 (m-30) REVERT: G 522 MET cc_start: 0.9143 (mmm) cc_final: 0.8726 (mmm) outliers start: 23 outliers final: 10 residues processed: 315 average time/residue: 0.5098 time to fit residues: 276.9312 Evaluate side-chains 297 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 287 time to evaluate : 3.444 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 593 MET Chi-restraints excluded: chain D residue 293 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain E residue 293 THR Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain G residue 521 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 289 optimal weight: 7.9990 chunk 220 optimal weight: 0.7980 chunk 152 optimal weight: 7.9990 chunk 32 optimal weight: 4.9990 chunk 139 optimal weight: 50.0000 chunk 196 optimal weight: 1.9990 chunk 293 optimal weight: 8.9990 chunk 311 optimal weight: 0.8980 chunk 153 optimal weight: 7.9990 chunk 278 optimal weight: 40.0000 chunk 83 optimal weight: 4.9990 overall best weight: 2.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 594 ASN D 594 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7853 moved from start: 0.1751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 22617 Z= 0.244 Angle : 0.448 9.049 31052 Z= 0.252 Chirality : 0.037 0.137 4032 Planarity : 0.002 0.023 3927 Dihedral : 2.774 11.660 3346 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.09 % Favored : 97.91 % Rotamer: Outliers : 2.40 % Allowed : 12.00 % Favored : 85.60 % 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: 5.01 (0.15), residues: 3213 helix: 4.38 (0.10), residues: 2184 sheet: -0.10 (0.27), residues: 301 loop : 1.32 (0.27), residues: 728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP B 263 HIS 0.004 0.001 HIS F 668 PHE 0.011 0.001 PHE C 543 TYR 0.007 0.001 TYR F 656 ARG 0.002 0.000 ARG F 652 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 336 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 43 poor density : 293 time to evaluate : 3.335 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 564 GLU cc_start: 0.8062 (pt0) cc_final: 0.7804 (pt0) REVERT: E 522 MET cc_start: 0.9172 (mmm) cc_final: 0.8696 (mmm) REVERT: F 678 MET cc_start: 0.8306 (ptt) cc_final: 0.8028 (ppp) REVERT: F 683 MET cc_start: 0.7811 (mpp) cc_final: 0.7605 (mpp) REVERT: G 522 MET cc_start: 0.9163 (mmm) cc_final: 0.8731 (mmm) outliers start: 43 outliers final: 26 residues processed: 315 average time/residue: 0.5294 time to fit residues: 289.8489 Evaluate side-chains 309 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 283 time to evaluate : 3.279 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 593 MET Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 593 MET Chi-restraints excluded: chain C residue 690 THR Chi-restraints excluded: chain D residue 293 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 293 THR Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain E residue 690 THR Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 690 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 259 optimal weight: 6.9990 chunk 176 optimal weight: 2.9990 chunk 4 optimal weight: 20.0000 chunk 231 optimal weight: 50.0000 chunk 128 optimal weight: 4.9990 chunk 265 optimal weight: 4.9990 chunk 215 optimal weight: 4.9990 chunk 0 optimal weight: 50.0000 chunk 158 optimal weight: 40.0000 chunk 279 optimal weight: 8.9990 chunk 78 optimal weight: 4.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 594 ASN F 594 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7912 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 0.041 22617 Z= 0.389 Angle : 0.509 5.110 31052 Z= 0.290 Chirality : 0.038 0.154 4032 Planarity : 0.003 0.026 3927 Dihedral : 3.057 12.143 3346 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 7.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.27 % Favored : 97.73 % Rotamer: Outliers : 2.34 % Allowed : 13.28 % Favored : 84.38 % 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: 4.60 (0.15), residues: 3213 helix: 4.18 (0.10), residues: 2184 sheet: -0.55 (0.27), residues: 301 loop : 0.89 (0.26), residues: 728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP B 664 HIS 0.006 0.001 HIS E 689 PHE 0.016 0.001 PHE E 297 TYR 0.011 0.001 TYR D 656 ARG 0.003 0.000 ARG B 702 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 324 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 282 time to evaluate : 3.389 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 522 MET cc_start: 0.9294 (OUTLIER) cc_final: 0.9056 (mmm) REVERT: E 522 MET cc_start: 0.9222 (mmm) cc_final: 0.8693 (mmm) REVERT: F 522 MET cc_start: 0.9089 (mmm) cc_final: 0.8588 (mmm) REVERT: G 522 MET cc_start: 0.9207 (mmm) cc_final: 0.8755 (mmm) outliers start: 42 outliers final: 32 residues processed: 298 average time/residue: 0.5079 time to fit residues: 261.4618 Evaluate side-chains 298 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 265 time to evaluate : 3.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 526 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 593 MET Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 523 VAL Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain B residue 690 THR Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 526 VAL Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 690 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain D residue 690 THR Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 293 THR Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 593 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain E residue 690 THR Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 690 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 655 GLU Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 104 optimal weight: 7.9990 chunk 280 optimal weight: 9.9990 chunk 61 optimal weight: 9.9990 chunk 182 optimal weight: 4.9990 chunk 76 optimal weight: 2.9990 chunk 311 optimal weight: 2.9990 chunk 258 optimal weight: 1.9990 chunk 144 optimal weight: 40.0000 chunk 25 optimal weight: 0.8980 chunk 103 optimal weight: 6.9990 chunk 163 optimal weight: 3.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 594 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7884 moved from start: 0.2514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 22617 Z= 0.222 Angle : 0.443 5.361 31052 Z= 0.252 Chirality : 0.037 0.140 4032 Planarity : 0.003 0.026 3927 Dihedral : 2.989 11.920 3346 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.33 % Favored : 97.67 % Rotamer: Outliers : 1.79 % Allowed : 14.45 % Favored : 83.76 % 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: 4.85 (0.15), residues: 3213 helix: 4.38 (0.10), residues: 2177 sheet: -0.55 (0.27), residues: 301 loop : 1.05 (0.26), residues: 735 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP A 263 HIS 0.004 0.001 HIS E 689 PHE 0.011 0.001 PHE B 543 TYR 0.008 0.001 TYR F 656 ARG 0.002 0.000 ARG D 712 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 304 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 272 time to evaluate : 3.562 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 720 ASP cc_start: 0.8221 (p0) cc_final: 0.7947 (p0) REVERT: C 522 MET cc_start: 0.9063 (mmm) cc_final: 0.8699 (mmm) REVERT: E 522 MET cc_start: 0.9224 (mmm) cc_final: 0.8681 (mmm) REVERT: E 655 GLU cc_start: 0.8557 (OUTLIER) cc_final: 0.7910 (tm-30) REVERT: F 522 MET cc_start: 0.9137 (mmm) cc_final: 0.8724 (mmm) REVERT: F 683 MET cc_start: 0.7864 (mpp) cc_final: 0.7641 (mpp) REVERT: G 522 MET cc_start: 0.9222 (mmm) cc_final: 0.8787 (mmm) outliers start: 32 outliers final: 28 residues processed: 286 average time/residue: 0.5027 time to fit residues: 250.0265 Evaluate side-chains 296 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 267 time to evaluate : 2.729 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 256 LEU Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 593 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 521 LEU Chi-restraints excluded: chain B residue 588 MET Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 690 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 655 GLU Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 593 MET Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 300 optimal weight: 7.9990 chunk 35 optimal weight: 2.9990 chunk 177 optimal weight: 0.0980 chunk 227 optimal weight: 3.9990 chunk 176 optimal weight: 2.9990 chunk 262 optimal weight: 4.9990 chunk 173 optimal weight: 3.9990 chunk 310 optimal weight: 4.9990 chunk 194 optimal weight: 20.0000 chunk 189 optimal weight: 20.0000 chunk 143 optimal weight: 20.0000 overall best weight: 2.8188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 594 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7892 moved from start: 0.2583 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 22617 Z= 0.248 Angle : 0.444 5.825 31052 Z= 0.252 Chirality : 0.037 0.140 4032 Planarity : 0.003 0.025 3927 Dihedral : 2.992 12.197 3346 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 2.18 % Allowed : 14.29 % Favored : 83.54 % 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: 4.80 (0.15), residues: 3213 helix: 4.32 (0.10), residues: 2184 sheet: -0.57 (0.27), residues: 301 loop : 1.06 (0.27), residues: 728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP F 263 HIS 0.003 0.001 HIS E 689 PHE 0.016 0.001 PHE E 297 TYR 0.007 0.001 TYR F 656 ARG 0.002 0.000 ARG D 712 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 309 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 270 time to evaluate : 3.705 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: C 522 MET cc_start: 0.9087 (mmm) cc_final: 0.8688 (mmm) REVERT: D 522 MET cc_start: 0.9091 (mmm) cc_final: 0.8635 (mmm) REVERT: E 522 MET cc_start: 0.9178 (mmm) cc_final: 0.8643 (mmm) REVERT: E 678 MET cc_start: 0.8326 (ptt) cc_final: 0.8096 (ppp) REVERT: F 522 MET cc_start: 0.9157 (mmm) cc_final: 0.8818 (mmm) REVERT: F 683 MET cc_start: 0.7872 (mpp) cc_final: 0.7604 (mpp) REVERT: G 522 MET cc_start: 0.9213 (mmm) cc_final: 0.8806 (mmm) outliers start: 39 outliers final: 31 residues processed: 290 average time/residue: 0.5134 time to fit residues: 258.0890 Evaluate side-chains 297 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 266 time to evaluate : 2.685 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain C residue 690 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 690 THR Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 690 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 593 MET Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 192 optimal weight: 4.9990 chunk 123 optimal weight: 3.9990 chunk 185 optimal weight: 50.0000 chunk 93 optimal weight: 50.0000 chunk 60 optimal weight: 6.9990 chunk 197 optimal weight: 2.9990 chunk 211 optimal weight: 4.9990 chunk 153 optimal weight: 10.0000 chunk 28 optimal weight: 9.9990 chunk 243 optimal weight: 5.9990 chunk 282 optimal weight: 40.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 668 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 moved from start: 0.2954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.037 22617 Z= 0.369 Angle : 0.498 4.905 31052 Z= 0.286 Chirality : 0.038 0.153 4032 Planarity : 0.003 0.028 3927 Dihedral : 3.132 13.110 3346 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.61 % Favored : 97.39 % Rotamer: Outliers : 2.51 % Allowed : 13.78 % Favored : 83.71 % 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: 4.56 (0.15), residues: 3213 helix: 4.16 (0.10), residues: 2177 sheet: -0.50 (0.28), residues: 287 loop : 0.82 (0.26), residues: 749 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP B 664 HIS 0.005 0.001 HIS E 689 PHE 0.017 0.001 PHE B 543 TYR 0.009 0.001 TYR F 656 ARG 0.004 0.001 ARG A 712 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 307 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 262 time to evaluate : 3.421 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: C 522 MET cc_start: 0.9113 (mmm) cc_final: 0.8671 (mmm) REVERT: D 522 MET cc_start: 0.9098 (mmm) cc_final: 0.8693 (mmm) REVERT: E 522 MET cc_start: 0.9198 (mmm) cc_final: 0.8691 (mmm) REVERT: F 683 MET cc_start: 0.7711 (mpp) cc_final: 0.7489 (mpp) REVERT: G 522 MET cc_start: 0.9233 (mmm) cc_final: 0.8834 (mmm) outliers start: 45 outliers final: 38 residues processed: 287 average time/residue: 0.5392 time to fit residues: 269.6893 Evaluate side-chains 296 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 258 time to evaluate : 3.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 522 MET Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain B residue 690 THR Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain D residue 690 THR Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 593 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 677 ASN Chi-restraints excluded: chain E residue 690 THR Chi-restraints excluded: chain F residue 256 LEU Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain F residue 690 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 593 MET Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 297 optimal weight: 50.0000 chunk 271 optimal weight: 0.9990 chunk 289 optimal weight: 6.9990 chunk 174 optimal weight: 0.7980 chunk 125 optimal weight: 2.9990 chunk 227 optimal weight: 4.9990 chunk 88 optimal weight: 2.9990 chunk 261 optimal weight: 3.9990 chunk 273 optimal weight: 0.9980 chunk 288 optimal weight: 8.9990 chunk 189 optimal weight: 20.0000 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 668 HIS F 668 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7889 moved from start: 0.2901 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 22617 Z= 0.185 Angle : 0.442 5.937 31052 Z= 0.250 Chirality : 0.037 0.141 4032 Planarity : 0.002 0.026 3927 Dihedral : 3.062 13.063 3346 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 8.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Rotamer: Outliers : 1.95 % Allowed : 14.96 % Favored : 83.09 % 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: 4.81 (0.15), residues: 3213 helix: 4.31 (0.10), residues: 2177 sheet: -0.40 (0.28), residues: 287 loop : 1.05 (0.26), residues: 749 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 263 HIS 0.003 0.001 HIS E 689 PHE 0.013 0.001 PHE B 543 TYR 0.008 0.001 TYR F 656 ARG 0.002 0.000 ARG F 652 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 307 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 272 time to evaluate : 3.392 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: C 522 MET cc_start: 0.9089 (mmm) cc_final: 0.8643 (mmm) REVERT: D 522 MET cc_start: 0.9081 (mmm) cc_final: 0.8650 (mmm) REVERT: E 522 MET cc_start: 0.9203 (mmm) cc_final: 0.8666 (mmm) REVERT: F 683 MET cc_start: 0.7758 (mpp) cc_final: 0.7507 (mpp) REVERT: G 522 MET cc_start: 0.9222 (mmm) cc_final: 0.8804 (mmm) outliers start: 35 outliers final: 32 residues processed: 290 average time/residue: 0.5137 time to fit residues: 257.0100 Evaluate side-chains 296 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 264 time to evaluate : 3.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 690 THR Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 523 VAL Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain F residue 690 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 593 MET Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 305 optimal weight: 5.9990 chunk 186 optimal weight: 50.0000 chunk 145 optimal weight: 10.0000 chunk 212 optimal weight: 10.0000 chunk 320 optimal weight: 4.9990 chunk 295 optimal weight: 20.0000 chunk 255 optimal weight: 1.9990 chunk 26 optimal weight: 0.5980 chunk 197 optimal weight: 6.9990 chunk 156 optimal weight: 50.0000 chunk 202 optimal weight: 50.0000 overall best weight: 4.1188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7919 moved from start: 0.3105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.034 22617 Z= 0.336 Angle : 0.484 5.419 31052 Z= 0.278 Chirality : 0.037 0.149 4032 Planarity : 0.003 0.029 3927 Dihedral : 3.111 13.498 3346 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 9.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 2.01 % Allowed : 15.07 % Favored : 82.92 % 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: 4.60 (0.15), residues: 3213 helix: 4.15 (0.10), residues: 2184 sheet: -0.45 (0.28), residues: 287 loop : 0.91 (0.27), residues: 742 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP F 263 HIS 0.005 0.001 HIS G 668 PHE 0.017 0.001 PHE B 543 TYR 0.008 0.001 TYR F 656 ARG 0.002 0.000 ARG B 702 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6426 Ramachandran restraints generated. 3213 Oldfield, 0 Emsley, 3213 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Residue THR 166 is missing expected H atoms. Skipping. Residue LEU 167 is missing expected H atoms. Skipping. Residue LEU 169 is missing expected H atoms. Skipping. Residue ILE 170 is missing expected H atoms. Skipping. Residue SER 172 is missing expected H atoms. Skipping. Residue VAL 176 is missing expected H atoms. Skipping. Residue VAL 177 is missing expected H atoms. Skipping. Residue ILE 178 is missing expected H atoms. Skipping. Residue LEU 179 is missing expected H atoms. Skipping. Residue SER 180 is missing expected H atoms. Skipping. Residue LEU 182 is missing expected H atoms. Skipping. Residue VAL 183 is missing expected H atoms. Skipping. Residue SER 185 is missing expected H atoms. Skipping. Residue LEU 186 is missing expected H atoms. Skipping. Residue THR 187 is missing expected H atoms. Skipping. Residue ILE 188 is missing expected H atoms. Skipping. Residue VAL 190 is missing expected H atoms. Skipping. Residue LEU 191 is missing expected H atoms. Skipping. Residue LYS 192 is missing expected H atoms. Skipping. Residue THR 195 is missing expected H atoms. Skipping. Residue LEU 199 is missing expected H atoms. Skipping. Residue VAL 201 is missing expected H atoms. Skipping. Residue LYS 203 is missing expected H atoms. Skipping. Residue LEU 207 is missing expected H atoms. Skipping. Residue MET 209 is missing expected H atoms. Skipping. Residue VAL 210 is missing expected H atoms. Skipping. Residue ILE 211 is missing expected H atoms. Skipping. Residue SER 213 is missing expected H atoms. Skipping. Residue MET 215 is missing expected H atoms. Skipping. Residue LEU 216 is missing expected H atoms. Skipping. Residue VAL 217 is missing expected H atoms. Skipping. Residue THR 218 is missing expected H atoms. Skipping. Residue MET 222 is missing expected H atoms. Skipping. Residue LEU 224 is missing expected H atoms. Skipping. Residue ILE 225 is missing expected H atoms. Skipping. Residue VAL 226 is missing expected H atoms. Skipping. Residue LEU 228 is missing expected H atoms. Skipping. Residue ILE 229 is missing expected H atoms. Skipping. Residue THR 231 is missing expected H atoms. Skipping. Residue LEU 234 is missing expected H atoms. Skipping. Residue LEU 235 is missing expected H atoms. Skipping. Residue LYS 238 is missing expected H atoms. Skipping. Residue TYR 241 is missing expected H atoms. Skipping. Residue LYS 247 is missing expected H atoms. Skipping. Residue LEU 266 is missing expected H atoms. Skipping. Residue VAL 271 is missing expected H atoms. Skipping. Residue LYS 272 is missing expected H atoms. Skipping. Residue SER 274 is missing expected H atoms. Skipping. Residue LYS 279 is missing expected H atoms. Skipping. Residue VAL 280 is missing expected H atoms. Skipping. Residue LEU 281 is missing expected H atoms. Skipping. Residue LYS 282 is missing expected H atoms. Skipping. Residue VAL 314 is missing expected H atoms. Skipping. Residue ILE 321 is missing expected H atoms. Skipping. Residue SER 324 is missing expected H atoms. Skipping. Residue VAL 325 is missing expected H atoms. Skipping. Residue TYR 329 is missing expected H atoms. Skipping. Residue VAL 330 is missing expected H atoms. Skipping. Residue LEU 331 is missing expected H atoms. Skipping. Residue THR 333 is missing expected H atoms. Skipping. Residue LEU 334 is missing expected H atoms. Skipping. Residue THR 389 is missing expected H atoms. Skipping. Residue MET 390 is missing expected H atoms. Skipping. Residue VAL 392 is missing expected H atoms. Skipping. Residue LEU 393 is missing expected H atoms. Skipping. Residue MET 394 is missing expected H atoms. Skipping. Residue LEU 432 is missing expected H atoms. Skipping. Residue TYR 436 is missing expected H atoms. Skipping. Residue VAL 438 is missing expected H atoms. Skipping. Residue VAL 442 is missing expected H atoms. Skipping. Residue TYR 449 is missing expected H atoms. Skipping. Residue ILE 450 is missing expected H atoms. Skipping. Residue LEU 455 is missing expected H atoms. Skipping. Residue LEU 456 is missing expected H atoms. Skipping. Residue MET 459 is missing expected H atoms. Skipping. Residue ILE 460 is missing expected H atoms. Skipping. Residue LYS 461 is missing expected H atoms. Skipping. Residue VAL 464 is missing expected H atoms. Skipping. Residue LEU 466 is missing expected H atoms. Skipping. Residue VAL 467 is missing expected H atoms. Skipping. Residue THR 481 is missing expected H atoms. Skipping. Residue LYS 483 is missing expected H atoms. Skipping. Residue THR 486 is missing expected H atoms. Skipping. Residue VAL 489 is missing expected H atoms. Skipping. Residue VAL 490 is missing expected H atoms. Skipping. Residue LYS 491 is missing expected H atoms. Skipping. Residue VAL 492 is missing expected H atoms. Skipping. Residue TYR 493 is missing expected H atoms. Skipping. Residue THR 494 is missing expected H atoms. Skipping. Residue SER 495 is missing expected H atoms. Skipping. Residue LEU 499 is missing expected H atoms. Skipping. Residue SER 502 is missing expected H atoms. Skipping. Residue LYS 511 is missing expected H atoms. Skipping. Residue LEU 530 is missing expected H atoms. Skipping. Residue LEU 531 is missing expected H atoms. Skipping. Residue VAL 535 is missing expected H atoms. Skipping. Residue LEU 541 is missing expected H atoms. Skipping. Residue LEU 548 is missing expected H atoms. Skipping. Residue LEU 551 is missing expected H atoms. Skipping. Residue ILE 554 is missing expected H atoms. Skipping. Evaluate side-chains 295 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 259 time to evaluate : 2.690 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: C 522 MET cc_start: 0.9135 (mmm) cc_final: 0.8704 (mmm) REVERT: D 522 MET cc_start: 0.9123 (mmm) cc_final: 0.8716 (mmm) REVERT: E 522 MET cc_start: 0.9222 (mmm) cc_final: 0.8701 (mmm) REVERT: F 683 MET cc_start: 0.7714 (mpp) cc_final: 0.7471 (mpp) REVERT: G 522 MET cc_start: 0.9235 (mmm) cc_final: 0.8831 (mmm) outliers start: 36 outliers final: 33 residues processed: 277 average time/residue: 0.5070 time to fit residues: 243.5330 Evaluate side-chains 292 residues out of total 2996 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 259 time to evaluate : 3.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 521 LEU Chi-restraints excluded: chain A residue 562 LEU Chi-restraints excluded: chain A residue 567 VAL Chi-restraints excluded: chain A residue 588 MET Chi-restraints excluded: chain A residue 632 THR Chi-restraints excluded: chain A residue 690 THR Chi-restraints excluded: chain B residue 632 THR Chi-restraints excluded: chain B residue 655 GLU Chi-restraints excluded: chain C residue 256 LEU Chi-restraints excluded: chain C residue 521 LEU Chi-restraints excluded: chain C residue 581 CYS Chi-restraints excluded: chain C residue 588 MET Chi-restraints excluded: chain C residue 632 THR Chi-restraints excluded: chain D residue 521 LEU Chi-restraints excluded: chain D residue 632 THR Chi-restraints excluded: chain D residue 637 ILE Chi-restraints excluded: chain E residue 256 LEU Chi-restraints excluded: chain E residue 521 LEU Chi-restraints excluded: chain E residue 567 VAL Chi-restraints excluded: chain E residue 581 CYS Chi-restraints excluded: chain E residue 588 MET Chi-restraints excluded: chain E residue 637 ILE Chi-restraints excluded: chain E residue 690 THR Chi-restraints excluded: chain F residue 521 LEU Chi-restraints excluded: chain F residue 588 MET Chi-restraints excluded: chain F residue 632 THR Chi-restraints excluded: chain F residue 690 THR Chi-restraints excluded: chain G residue 521 LEU Chi-restraints excluded: chain G residue 581 CYS Chi-restraints excluded: chain G residue 593 MET Chi-restraints excluded: chain G residue 632 THR Chi-restraints excluded: chain G residue 655 GLU Chi-restraints excluded: chain G residue 690 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 272 optimal weight: 2.9990 chunk 78 optimal weight: 2.9990 chunk 235 optimal weight: 20.0000 chunk 37 optimal weight: 2.9990 chunk 70 optimal weight: 6.9990 chunk 255 optimal weight: 0.6980 chunk 107 optimal weight: 10.0000 chunk 262 optimal weight: 3.9990 chunk 32 optimal weight: 2.9990 chunk 47 optimal weight: 50.0000 chunk 224 optimal weight: 0.6980 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 668 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3881 r_free = 0.3881 target = 0.099496 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3251 r_free = 0.3251 target = 0.070298 restraints weight = 246924.577| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3296 r_free = 0.3296 target = 0.072751 restraints weight = 94551.876| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3323 r_free = 0.3323 target = 0.074193 restraints weight = 52968.188| |-----------------------------------------------------------------------------| r_work (final): 0.3223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7858 moved from start: 0.3074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 22617 Z= 0.201 Angle : 0.450 6.712 31052 Z= 0.255 Chirality : 0.037 0.158 4032 Planarity : 0.002 0.027 3927 Dihedral : 3.069 13.296 3346 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.02 % Favored : 97.98 % Rotamer: Outliers : 2.01 % Allowed : 15.01 % Favored : 82.98 % 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: 4.79 (0.15), residues: 3213 helix: 4.29 (0.10), residues: 2177 sheet: -0.39 (0.28), residues: 287 loop : 1.04 (0.26), residues: 749 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP F 263 HIS 0.003 0.001 HIS E 689 PHE 0.012 0.001 PHE B 543 TYR 0.008 0.001 TYR F 656 ARG 0.002 0.000 ARG E 712 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6474.20 seconds wall clock time: 115 minutes 52.50 seconds (6952.50 seconds total)