Starting phenix.real_space_refine on Wed Apr 17 04:47:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdj_41164/04_2024/8tdj_41164.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdj_41164/04_2024/8tdj_41164.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdj_41164/04_2024/8tdj_41164.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdj_41164/04_2024/8tdj_41164.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdj_41164/04_2024/8tdj_41164.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tdj_41164/04_2024/8tdj_41164.pdb" } resolution = 3.7 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= 0.067 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 14679 2.51 5 N 3934 2.21 5 O 4074 1.98 5 H 20391 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 576": "OD1" <-> "OD2" Residue "A ASP 584": "OD1" <-> "OD2" Residue "A TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 634": "OE1" <-> "OE2" Residue "A TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A ASP 716": "OD1" <-> "OD2" Residue "A ASP 720": "OD1" <-> "OD2" Residue "A ASP 727": "OD1" <-> "OD2" Residue "B PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 576": "OD1" <-> "OD2" Residue "B ASP 584": "OD1" <-> "OD2" Residue "B TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 634": "OE1" <-> "OE2" Residue "B TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B ASP 716": "OD1" <-> "OD2" Residue "B ASP 720": "OD1" <-> "OD2" Residue "B ASP 727": "OD1" <-> "OD2" Residue "C PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 576": "OD1" <-> "OD2" Residue "C ASP 584": "OD1" <-> "OD2" Residue "C TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 634": "OE1" <-> "OE2" Residue "C TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C ASP 716": "OD1" <-> "OD2" Residue "C ASP 720": "OD1" <-> "OD2" Residue "C ASP 727": "OD1" <-> "OD2" Residue "D PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 576": "OD1" <-> "OD2" Residue "D ASP 584": "OD1" <-> "OD2" Residue "D TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 634": "OE1" <-> "OE2" Residue "D TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D ASP 716": "OD1" <-> "OD2" Residue "D ASP 720": "OD1" <-> "OD2" Residue "D ASP 727": "OD1" <-> "OD2" Residue "E PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 576": "OD1" <-> "OD2" Residue "E ASP 584": "OD1" <-> "OD2" Residue "E TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 634": "OE1" <-> "OE2" Residue "E TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E ASP 716": "OD1" <-> "OD2" Residue "E ASP 720": "OD1" <-> "OD2" Residue "E ASP 727": "OD1" <-> "OD2" Residue "F PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 576": "OD1" <-> "OD2" Residue "F ASP 584": "OD1" <-> "OD2" Residue "F TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F GLU 634": "OE1" <-> "OE2" Residue "F TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F ASP 716": "OD1" <-> "OD2" Residue "F ASP 720": "OD1" <-> "OD2" Residue "F ASP 727": "OD1" <-> "OD2" Residue "G PHE 297": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G PHE 568": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ASP 576": "OD1" <-> "OD2" Residue "G ASP 584": "OD1" <-> "OD2" Residue "G TYR 610": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G GLU 634": "OE1" <-> "OE2" Residue "G TYR 686": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G ASP 716": "OD1" <-> "OD2" Residue "G ASP 720": "OD1" <-> "OD2" Residue "G ASP 727": "OD1" <-> "OD2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 43162 Number of models: 1 Model: "" Number of chains: 7 Chain: "A" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Chain: "B" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Chain: "C" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Chain: "D" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Chain: "E" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Chain: "F" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Chain: "G" Number of atoms: 6166 Number of conformers: 1 Conformer: "" Number of residues, atoms: 467, 6166 Classifications: {'peptide': 467} Link IDs: {'PTRANS': 10, 'TRANS': 456} Chain breaks: 3 Unresolved non-hydrogen bonds: 600 Unresolved non-hydrogen angles: 776 Unresolved non-hydrogen dihedrals: 509 Unresolved non-hydrogen chiralities: 61 Planarities with less than four sites: {'GLN:plan1': 4, 'ASP:plan': 5, 'TYR:plan': 5, 'ASN:plan1': 8, 'TRP:plan': 4, 'HIS:plan': 5, 'PHE:plan': 16, 'GLU:plan': 11, 'ARG:plan': 10} Unresolved non-hydrogen planarities: 341 Time building chain proxies: 19.22, per 1000 atoms: 0.45 Number of scatterers: 43162 At special positions: 0 Unit cell: (145.7, 146.64, 141, 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 4074 8.00 N 3934 7.00 C 14679 6.00 H 20391 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: 33.15 Conformation dependent library (CDL) restraints added in 5.0 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: 6426 Finding SS restraints... Secondary structure from input PDB file: 98 helices and 16 sheets defined 70.1% alpha, 11.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.42 Creating SS restraints... Processing helix chain 'A' and resid 166 through 188 Processing helix chain 'A' and resid 190 through 193 Processing helix chain 'A' and resid 201 through 232 Processing helix chain 'A' and resid 236 through 268 removed outlier: 5.023A pdb=" N LYS A 248 " --> pdb=" O HIS A 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER A 249 " --> pdb=" O GLY A 245 " (cutoff:3.500A) Processing helix chain 'A' and resid 274 through 334 removed outlier: 5.387A pdb=" N PHE A 318 " --> pdb=" O VAL A 314 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASP A 319 " --> pdb=" O ASN A 315 " (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 534 Processing helix chain 'A' and resid 537 through 571 removed outlier: 4.752A pdb=" N SER A 557 " --> pdb=" O PHE A 553 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR A 558 " --> pdb=" O ILE A 554 " (cutoff:3.500A) Processing helix chain 'A' and resid 612 through 618 removed outlier: 3.659A pdb=" N THR A 617 " --> pdb=" O ALA A 613 " (cutoff:3.500A) Processing helix chain 'A' and resid 642 through 659 Processing helix chain 'A' and resid 695 through 718 Processing helix chain 'B' and resid 167 through 188 Processing helix chain 'B' and resid 190 through 193 Processing helix chain 'B' and resid 201 through 232 Processing helix chain 'B' and resid 236 through 268 removed outlier: 5.022A pdb=" N LYS B 248 " --> pdb=" O HIS B 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER B 249 " --> pdb=" O GLY B 245 " (cutoff:3.500A) Processing helix chain 'B' and resid 274 through 334 removed outlier: 5.387A pdb=" N PHE B 318 " --> pdb=" O VAL B 314 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASP B 319 " --> pdb=" O ASN B 315 " (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 534 Processing helix chain 'B' and resid 537 through 571 removed outlier: 4.752A pdb=" N SER B 557 " --> pdb=" O PHE B 553 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR B 558 " --> pdb=" O ILE B 554 " (cutoff:3.500A) Processing helix chain 'B' and resid 612 through 618 removed outlier: 3.658A pdb=" N THR B 617 " --> pdb=" O ALA B 613 " (cutoff:3.500A) Processing helix chain 'B' and resid 642 through 659 Processing helix chain 'B' and resid 695 through 718 Processing helix chain 'C' and resid 167 through 188 Processing helix chain 'C' and resid 190 through 193 Processing helix chain 'C' and resid 201 through 232 Processing helix chain 'C' and resid 236 through 268 removed outlier: 5.023A pdb=" N LYS C 248 " --> pdb=" O HIS C 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER C 249 " --> pdb=" O GLY C 245 " (cutoff:3.500A) Processing helix chain 'C' and resid 274 through 334 removed outlier: 5.386A pdb=" N PHE C 318 " --> pdb=" O VAL C 314 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP C 319 " --> pdb=" O ASN C 315 " (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 534 Processing helix chain 'C' and resid 537 through 571 removed outlier: 4.752A pdb=" N SER C 557 " --> pdb=" O PHE C 553 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR C 558 " --> pdb=" O ILE C 554 " (cutoff:3.500A) Processing helix chain 'C' and resid 612 through 618 removed outlier: 3.659A pdb=" N THR C 617 " --> pdb=" O ALA C 613 " (cutoff:3.500A) Processing helix chain 'C' and resid 642 through 659 Processing helix chain 'C' and resid 695 through 718 Processing helix chain 'D' and resid 167 through 188 Processing helix chain 'D' and resid 190 through 193 Processing helix chain 'D' and resid 201 through 232 Processing helix chain 'D' and resid 236 through 268 removed outlier: 5.023A pdb=" N LYS D 248 " --> pdb=" O HIS D 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER D 249 " --> pdb=" O GLY D 245 " (cutoff:3.500A) Processing helix chain 'D' and resid 274 through 334 removed outlier: 5.387A pdb=" N PHE D 318 " --> pdb=" O VAL D 314 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASP D 319 " --> pdb=" O ASN D 315 " (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 534 Processing helix chain 'D' and resid 537 through 571 removed outlier: 4.752A pdb=" N SER D 557 " --> pdb=" O PHE D 553 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR D 558 " --> pdb=" O ILE D 554 " (cutoff:3.500A) Processing helix chain 'D' and resid 612 through 618 removed outlier: 3.659A pdb=" N THR D 617 " --> pdb=" O ALA D 613 " (cutoff:3.500A) Processing helix chain 'D' and resid 642 through 659 Processing helix chain 'D' and resid 695 through 718 Processing helix chain 'E' and resid 167 through 188 Processing helix chain 'E' and resid 190 through 193 Processing helix chain 'E' and resid 201 through 232 Processing helix chain 'E' and resid 236 through 268 removed outlier: 5.022A pdb=" N LYS E 248 " --> pdb=" O HIS E 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER E 249 " --> pdb=" O GLY E 245 " (cutoff:3.500A) Processing helix chain 'E' and resid 274 through 334 removed outlier: 5.386A pdb=" N PHE E 318 " --> pdb=" O VAL E 314 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASP E 319 " --> pdb=" O ASN E 315 " (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 534 Processing helix chain 'E' and resid 537 through 571 removed outlier: 4.752A pdb=" N SER E 557 " --> pdb=" O PHE E 553 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N THR E 558 " --> pdb=" O ILE E 554 " (cutoff:3.500A) Processing helix chain 'E' and resid 612 through 618 removed outlier: 3.659A pdb=" N THR E 617 " --> pdb=" O ALA E 613 " (cutoff:3.500A) Processing helix chain 'E' and resid 642 through 659 Processing helix chain 'E' and resid 695 through 718 Processing helix chain 'F' and resid 167 through 188 Processing helix chain 'F' and resid 190 through 193 Processing helix chain 'F' and resid 201 through 232 Processing helix chain 'F' and resid 236 through 268 removed outlier: 5.023A pdb=" N LYS F 248 " --> pdb=" O HIS F 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER F 249 " --> pdb=" O GLY F 245 " (cutoff:3.500A) Processing helix chain 'F' and resid 274 through 334 removed outlier: 5.386A pdb=" N PHE F 318 " --> pdb=" O VAL F 314 " (cutoff:3.500A) removed outlier: 5.565A pdb=" N ASP F 319 " --> pdb=" O ASN F 315 " (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 534 Processing helix chain 'F' and resid 537 through 571 removed outlier: 4.753A pdb=" N SER F 557 " --> pdb=" O PHE F 553 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR F 558 " --> pdb=" O ILE F 554 " (cutoff:3.500A) Processing helix chain 'F' and resid 612 through 618 removed outlier: 3.659A pdb=" N THR F 617 " --> pdb=" O ALA F 613 " (cutoff:3.500A) Processing helix chain 'F' and resid 642 through 659 Processing helix chain 'F' and resid 695 through 718 Processing helix chain 'G' and resid 167 through 188 Processing helix chain 'G' and resid 190 through 193 Processing helix chain 'G' and resid 201 through 232 Processing helix chain 'G' and resid 236 through 268 removed outlier: 5.023A pdb=" N LYS G 248 " --> pdb=" O HIS G 244 " (cutoff:3.500A) removed outlier: 4.847A pdb=" N SER G 249 " --> pdb=" O GLY G 245 " (cutoff:3.500A) Processing helix chain 'G' and resid 274 through 334 removed outlier: 5.386A pdb=" N PHE G 318 " --> pdb=" O VAL G 314 " (cutoff:3.500A) removed outlier: 5.566A pdb=" N ASP G 319 " --> pdb=" O ASN G 315 " (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 534 Processing helix chain 'G' and resid 537 through 571 removed outlier: 4.753A pdb=" N SER G 557 " --> pdb=" O PHE G 553 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N THR G 558 " --> pdb=" O ILE G 554 " (cutoff:3.500A) Processing helix chain 'G' and resid 612 through 618 removed outlier: 3.659A pdb=" N THR G 617 " --> pdb=" O ALA G 613 " (cutoff:3.500A) Processing helix chain 'G' and resid 642 through 659 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: 4.248A pdb=" N LYS A 607 " --> pdb=" O ASN G 622 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N LYS G 607 " --> pdb=" O ASN F 622 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LYS F 607 " --> pdb=" O ASN E 622 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LYS E 607 " --> pdb=" O ASN D 622 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LYS D 607 " --> pdb=" O ASN C 622 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LYS C 607 " --> pdb=" O ASN B 622 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N LYS B 607 " --> pdb=" O ASN A 622 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 630 through 638 removed outlier: 6.599A pdb=" N LYS A 680 " --> pdb=" O ILE A 675 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE A 675 " --> pdb=" O LYS A 680 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS A 682 " --> pdb=" O LYS A 673 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP A 688 " --> pdb=" O VAL A 667 " (cutoff:3.500A) removed outlier: 7.043A 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 731 removed outlier: 6.656A pdb=" N ASP A 727 " --> pdb=" O GLN B 726 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N ILE B 728 " --> pdb=" O ASP A 727 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASN A 729 " --> pdb=" O ILE B 728 " (cutoff:3.500A) removed outlier: 7.559A pdb=" N LEU B 730 " --> pdb=" O ASN A 729 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N THR A 731 " --> pdb=" O LEU B 730 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP B 727 " --> pdb=" O GLN C 726 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N ILE C 728 " --> pdb=" O ASP B 727 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASN B 729 " --> pdb=" O ILE C 728 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N LEU C 730 " --> pdb=" O ASN B 729 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N THR B 731 " --> pdb=" O LEU C 730 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ASP C 727 " --> pdb=" O GLN D 726 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N ILE D 728 " --> pdb=" O ASP C 727 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASN C 729 " --> pdb=" O ILE D 728 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N LEU D 730 " --> pdb=" O ASN C 729 " (cutoff:3.500A) removed outlier: 7.329A pdb=" N THR C 731 " --> pdb=" O LEU D 730 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP D 727 " --> pdb=" O GLN E 726 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N ILE E 728 " --> pdb=" O ASP D 727 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASN D 729 " --> pdb=" O ILE E 728 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N LEU E 730 " --> pdb=" O ASN D 729 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N THR D 731 " --> pdb=" O LEU E 730 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP E 727 " --> pdb=" O GLN F 726 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N ILE F 728 " --> pdb=" O ASP E 727 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASN E 729 " --> pdb=" O ILE F 728 " (cutoff:3.500A) removed outlier: 7.561A pdb=" N LEU F 730 " --> pdb=" O ASN E 729 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N THR E 731 " --> pdb=" O LEU F 730 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N ASP F 727 " --> pdb=" O GLN G 726 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N ILE G 728 " --> pdb=" O ASP F 727 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ASN F 729 " --> pdb=" O ILE G 728 " (cutoff:3.500A) removed outlier: 7.560A pdb=" N LEU G 730 " --> pdb=" O ASN F 729 " (cutoff:3.500A) removed outlier: 7.330A pdb=" N THR F 731 " --> pdb=" O LEU G 730 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N LEU A 730 " --> pdb=" O THR G 731 " (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: 6.599A pdb=" N LYS B 680 " --> pdb=" O ILE B 675 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE B 675 " --> pdb=" O LYS B 680 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N LYS B 682 " --> pdb=" O LYS B 673 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP B 688 " --> pdb=" O VAL B 667 " (cutoff:3.500A) removed outlier: 7.043A 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: 6.599A pdb=" N LYS C 680 " --> pdb=" O ILE C 675 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE C 675 " --> pdb=" O LYS C 680 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS C 682 " --> pdb=" O LYS C 673 " (cutoff:3.500A) removed outlier: 4.524A pdb=" N ASP C 688 " --> pdb=" O VAL C 667 " (cutoff:3.500A) removed outlier: 7.044A 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: 6.599A pdb=" N LYS D 680 " --> pdb=" O ILE D 675 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE D 675 " --> pdb=" O LYS D 680 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS D 682 " --> pdb=" O LYS D 673 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP D 688 " --> pdb=" O VAL D 667 " (cutoff:3.500A) removed outlier: 7.044A 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: 6.598A pdb=" N LYS E 680 " --> pdb=" O ILE E 675 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE E 675 " --> pdb=" O LYS E 680 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS E 682 " --> pdb=" O LYS E 673 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP E 688 " --> pdb=" O VAL E 667 " (cutoff:3.500A) removed outlier: 7.043A 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: 6.599A pdb=" N LYS F 680 " --> pdb=" O ILE F 675 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ILE F 675 " --> pdb=" O LYS F 680 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS F 682 " --> pdb=" O LYS F 673 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP F 688 " --> pdb=" O VAL F 667 " (cutoff:3.500A) removed outlier: 7.043A 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: 6.599A pdb=" N LYS G 680 " --> pdb=" O ILE G 675 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ILE G 675 " --> pdb=" O LYS G 680 " (cutoff:3.500A) removed outlier: 6.758A pdb=" N LYS G 682 " --> pdb=" O LYS G 673 " (cutoff:3.500A) removed outlier: 4.525A pdb=" N ASP G 688 " --> pdb=" O VAL G 667 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N VAL G 667 " --> pdb=" O ASP G 688 " (cutoff:3.500A) 2070 hydrogen bonds defined for protein. 6123 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: 16.57 Time building geometry restraints manager: 34.48 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: 20363 1.03 - 1.23: 28 1.23 - 1.42: 9261 1.42 - 1.62: 13734 1.62 - 1.81: 140 Bond restraints: 43526 Sorted by residual: bond pdb=" N THR D 166 " pdb=" CA THR D 166 " ideal model delta sigma weight residual 1.458 1.492 -0.034 1.90e-02 2.77e+03 3.17e+00 bond pdb=" N THR E 166 " pdb=" CA THR E 166 " ideal model delta sigma weight residual 1.458 1.491 -0.033 1.90e-02 2.77e+03 3.09e+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 3.07e+00 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 3.02e+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 2.96e+00 ... (remaining 43521 not shown) Histogram of bond angle deviations from ideal: 100.70 - 107.36: 1362 107.36 - 114.02: 50504 114.02 - 120.67: 15046 120.67 - 127.33: 11208 127.33 - 133.98: 217 Bond angle restraints: 78337 Sorted by residual: angle pdb=" CA MET C 678 " pdb=" CB MET C 678 " pdb=" CG MET C 678 " ideal model delta sigma weight residual 114.10 118.55 -4.45 2.00e+00 2.50e-01 4.95e+00 angle pdb=" CA MET D 678 " pdb=" CB MET D 678 " pdb=" CG MET D 678 " ideal model delta sigma weight residual 114.10 118.54 -4.44 2.00e+00 2.50e-01 4.94e+00 angle pdb=" CA MET E 678 " pdb=" CB MET E 678 " pdb=" CG MET E 678 " ideal model delta sigma weight residual 114.10 118.54 -4.44 2.00e+00 2.50e-01 4.93e+00 angle pdb=" CA MET F 678 " pdb=" CB MET F 678 " pdb=" CG MET F 678 " ideal model delta sigma weight residual 114.10 118.53 -4.43 2.00e+00 2.50e-01 4.91e+00 angle pdb=" CA MET A 678 " pdb=" CB MET A 678 " pdb=" CG MET A 678 " ideal model delta sigma weight residual 114.10 118.53 -4.43 2.00e+00 2.50e-01 4.91e+00 ... (remaining 78332 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.22: 19261 15.22 - 30.45: 1285 30.45 - 45.67: 258 45.67 - 60.89: 133 60.89 - 76.11: 42 Dihedral angle restraints: 20979 sinusoidal: 10010 harmonic: 10969 Sorted by residual: dihedral pdb=" CG ARG C 496 " pdb=" CD ARG C 496 " pdb=" NE ARG C 496 " pdb=" CZ ARG C 496 " ideal model delta sinusoidal sigma weight residual 180.00 -139.10 -40.90 2 1.50e+01 4.44e-03 9.15e+00 dihedral pdb=" CG ARG E 496 " pdb=" CD ARG E 496 " pdb=" NE ARG E 496 " pdb=" CZ ARG E 496 " ideal model delta sinusoidal sigma weight residual 180.00 -139.13 -40.87 2 1.50e+01 4.44e-03 9.13e+00 dihedral pdb=" CG ARG F 496 " pdb=" CD ARG F 496 " pdb=" NE ARG F 496 " pdb=" CZ ARG F 496 " ideal model delta sinusoidal sigma weight residual 180.00 -139.15 -40.85 2 1.50e+01 4.44e-03 9.13e+00 ... (remaining 20976 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.028: 2796 0.028 - 0.055: 735 0.055 - 0.083: 360 0.083 - 0.110: 126 0.110 - 0.138: 64 Chirality restraints: 4081 Sorted by residual: chirality pdb=" CA ILE A 675 " pdb=" N ILE A 675 " pdb=" C ILE A 675 " pdb=" CB ILE A 675 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.74e-01 chirality pdb=" CA ILE D 675 " pdb=" N ILE D 675 " pdb=" C ILE D 675 " pdb=" CB ILE D 675 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.55e-01 chirality pdb=" CA ILE F 691 " pdb=" N ILE F 691 " pdb=" C ILE F 691 " pdb=" CB ILE F 691 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.50e-01 ... (remaining 4078 not shown) Planarity restraints: 7154 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLN D 444 " -0.034 5.00e-02 4.00e+02 5.22e-02 4.36e+00 pdb=" N PRO D 445 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO D 445 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO D 445 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN E 444 " 0.034 5.00e-02 4.00e+02 5.22e-02 4.36e+00 pdb=" N PRO E 445 " -0.090 5.00e-02 4.00e+02 pdb=" CA PRO E 445 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO E 445 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLN B 444 " -0.034 5.00e-02 4.00e+02 5.21e-02 4.35e+00 pdb=" N PRO B 445 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO B 445 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO B 445 " -0.029 5.00e-02 4.00e+02 ... (remaining 7151 not shown) Histogram of nonbonded interaction distances: 1.73 - 2.31: 7849 2.31 - 2.88: 94466 2.88 - 3.45: 109149 3.45 - 4.03: 137503 4.03 - 4.60: 212361 Nonbonded interactions: 561328 Sorted by model distance: nonbonded pdb=" HG1 THR D 598 " pdb=" OD1 ASN D 612 " model vdw 1.734 1.850 nonbonded pdb=" HG1 THR F 598 " pdb=" OD1 ASN F 612 " model vdw 1.734 1.850 nonbonded pdb=" HG1 THR A 598 " pdb=" OD1 ASN A 612 " model vdw 1.734 1.850 nonbonded pdb=" HG1 THR B 598 " pdb=" OD1 ASN B 612 " model vdw 1.734 1.850 nonbonded pdb=" HG1 THR E 598 " pdb=" OD1 ASN E 612 " model vdw 1.735 1.850 ... (remaining 561323 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: 5.150 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: 14.540 Check model and map are aligned: 0.550 Set scattering table: 0.310 Process input model: 127.800 Find NCS groups from input model: 2.020 Set up NCS constraints: 0.190 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 153.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7883 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 0.034 23135 Z= 0.144 Angle : 0.464 5.769 31710 Z= 0.262 Chirality : 0.036 0.138 4081 Planarity : 0.003 0.052 3983 Dihedral : 11.529 76.115 7343 Min Nonbonded Distance : 2.162 Molprobity Statistics. All-atom Clashscore : 3.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.65 % Favored : 99.35 % Rotamer: Outliers : 0.36 % Allowed : 11.27 % Favored : 88.36 % 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: 3.76 (0.15), residues: 3213 helix: 3.21 (0.10), residues: 2226 sheet: 0.42 (0.30), residues: 287 loop : 0.99 (0.28), residues: 700 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP G 298 HIS 0.003 0.000 HIS B 689 PHE 0.006 0.001 PHE D 635 TYR 0.005 0.001 TYR G 623 ARG 0.001 0.000 ARG G 703 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 307 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 300 time to evaluate : 3.470 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: B 516 LEU cc_start: 0.9605 (tp) cc_final: 0.9405 (tp) outliers start: 7 outliers final: 0 residues processed: 300 average time/residue: 0.5493 time to fit residues: 283.9372 Evaluate side-chains 279 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 279 time to evaluate : 3.486 ------------------------------------------------------------------------------- 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: 0.9980 chunk 244 optimal weight: 6.9990 chunk 135 optimal weight: 3.9990 chunk 83 optimal weight: 3.9990 chunk 164 optimal weight: 5.9990 chunk 130 optimal weight: 3.9990 chunk 252 optimal weight: 40.0000 chunk 97 optimal weight: 30.0000 chunk 153 optimal weight: 50.0000 chunk 187 optimal weight: 30.0000 chunk 292 optimal weight: 50.0000 overall best weight: 3.7988 ------------------------------------------------------------------------------- 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: 0.7958 moved from start: 0.0884 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.031 23135 Z= 0.314 Angle : 0.490 6.761 31710 Z= 0.269 Chirality : 0.036 0.127 4081 Planarity : 0.004 0.046 3983 Dihedral : 3.205 12.547 3360 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 3.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.24 % Favored : 98.76 % Rotamer: Outliers : 0.57 % Allowed : 9.87 % Favored : 89.56 % 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: 4.01 (0.15), residues: 3213 helix: 3.37 (0.10), residues: 2247 sheet: 0.86 (0.27), residues: 273 loop : 0.89 (0.29), residues: 693 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 263 HIS 0.006 0.001 HIS A 668 PHE 0.016 0.001 PHE B 635 TYR 0.009 0.001 TYR C 721 ARG 0.002 0.000 ARG G 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 298 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 287 time to evaluate : 3.805 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 outliers start: 11 outliers final: 7 residues processed: 287 average time/residue: 0.5621 time to fit residues: 279.2325 Evaluate side-chains 281 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 274 time to evaluate : 3.396 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 610 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 162 optimal weight: 2.9990 chunk 90 optimal weight: 3.9990 chunk 243 optimal weight: 4.9990 chunk 199 optimal weight: 7.9990 chunk 80 optimal weight: 0.8980 chunk 292 optimal weight: 50.0000 chunk 316 optimal weight: 1.9990 chunk 260 optimal weight: 2.9990 chunk 290 optimal weight: 6.9990 chunk 99 optimal weight: 9.9990 chunk 235 optimal weight: 30.0000 overall best weight: 2.5788 ------------------------------------------------------------------------------- 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: 0.7964 moved from start: 0.1137 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 23135 Z= 0.223 Angle : 0.459 8.395 31710 Z= 0.249 Chirality : 0.036 0.131 4081 Planarity : 0.003 0.040 3983 Dihedral : 3.232 12.771 3360 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 3.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.93 % Favored : 99.07 % Rotamer: Outliers : 0.78 % Allowed : 8.36 % Favored : 90.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.23 (0.15), residues: 3213 helix: 3.56 (0.10), residues: 2240 sheet: 0.80 (0.28), residues: 287 loop : 1.02 (0.29), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP A 263 HIS 0.008 0.001 HIS C 689 PHE 0.012 0.001 PHE D 635 TYR 0.007 0.001 TYR D 721 ARG 0.001 0.000 ARG E 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 289 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 274 time to evaluate : 3.231 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: B 553 PHE cc_start: 0.9113 (t80) cc_final: 0.8902 (t80) REVERT: E 553 PHE cc_start: 0.9154 (t80) cc_final: 0.8923 (t80) REVERT: G 553 PHE cc_start: 0.9146 (t80) cc_final: 0.8923 (t80) outliers start: 15 outliers final: 12 residues processed: 274 average time/residue: 0.6284 time to fit residues: 296.4603 Evaluate side-chains 277 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 265 time to evaluate : 3.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 289 optimal weight: 5.9990 chunk 220 optimal weight: 4.9990 chunk 152 optimal weight: 6.9990 chunk 32 optimal weight: 0.2980 chunk 139 optimal weight: 50.0000 chunk 196 optimal weight: 10.0000 chunk 293 optimal weight: 30.0000 chunk 311 optimal weight: 0.7980 chunk 153 optimal weight: 30.0000 chunk 278 optimal weight: 50.0000 chunk 83 optimal weight: 3.9990 overall best weight: 3.2186 ------------------------------------------------------------------------------- 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: 0.7993 moved from start: 0.1489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 23135 Z= 0.297 Angle : 0.471 6.805 31710 Z= 0.258 Chirality : 0.036 0.137 4081 Planarity : 0.003 0.037 3983 Dihedral : 3.251 12.459 3360 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 4.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 0.83 % Allowed : 9.71 % Favored : 89.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.29 (0.15), residues: 3213 helix: 3.61 (0.10), residues: 2240 sheet: 0.78 (0.29), residues: 287 loop : 1.02 (0.29), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP G 263 HIS 0.007 0.001 HIS C 689 PHE 0.014 0.001 PHE G 600 TYR 0.010 0.001 TYR A 721 ARG 0.001 0.000 ARG E 712 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 283 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 267 time to evaluate : 3.429 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 553 PHE cc_start: 0.9098 (t80) cc_final: 0.8861 (t80) REVERT: D 553 PHE cc_start: 0.9084 (t80) cc_final: 0.8863 (t80) REVERT: E 553 PHE cc_start: 0.9132 (t80) cc_final: 0.8894 (t80) REVERT: E 584 ASP cc_start: 0.8654 (m-30) cc_final: 0.8428 (m-30) REVERT: F 553 PHE cc_start: 0.9120 (t80) cc_final: 0.8915 (t80) REVERT: G 553 PHE cc_start: 0.9138 (t80) cc_final: 0.8902 (t80) outliers start: 16 outliers final: 12 residues processed: 272 average time/residue: 0.5937 time to fit residues: 275.7752 Evaluate side-chains 271 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 259 time to evaluate : 3.225 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 292 LEU Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 259 optimal weight: 5.9990 chunk 176 optimal weight: 2.9990 chunk 4 optimal weight: 6.9990 chunk 231 optimal weight: 50.0000 chunk 128 optimal weight: 3.9990 chunk 265 optimal weight: 0.9980 chunk 215 optimal weight: 3.9990 chunk 0 optimal weight: 50.0000 chunk 158 optimal weight: 10.0000 chunk 279 optimal weight: 4.9990 chunk 78 optimal weight: 0.8980 overall best weight: 2.5786 ------------------------------------------------------------------------------- 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: 0.7991 moved from start: 0.1645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 23135 Z= 0.234 Angle : 0.456 7.442 31710 Z= 0.248 Chirality : 0.036 0.134 4081 Planarity : 0.003 0.037 3983 Dihedral : 3.247 12.893 3360 Min Nonbonded Distance : 2.195 Molprobity Statistics. All-atom Clashscore : 4.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Rotamer: Outliers : 0.73 % Allowed : 10.65 % Favored : 88.62 % 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: 4.44 (0.15), residues: 3213 helix: 3.71 (0.10), residues: 2240 sheet: 0.82 (0.30), residues: 287 loop : 1.10 (0.29), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP G 263 HIS 0.007 0.001 HIS C 689 PHE 0.010 0.001 PHE D 600 TYR 0.008 0.001 TYR E 721 ARG 0.001 0.000 ARG B 697 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 276 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 262 time to evaluate : 3.561 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 553 PHE cc_start: 0.9106 (t80) cc_final: 0.8859 (t80) REVERT: C 553 PHE cc_start: 0.9076 (t80) cc_final: 0.8843 (t80) REVERT: D 553 PHE cc_start: 0.9068 (t80) cc_final: 0.8833 (t80) REVERT: D 683 MET cc_start: 0.9093 (mmm) cc_final: 0.8376 (mmm) outliers start: 14 outliers final: 12 residues processed: 267 average time/residue: 0.5943 time to fit residues: 275.8112 Evaluate side-chains 266 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 254 time to evaluate : 3.629 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET 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: 6.9990 chunk 61 optimal weight: 10.0000 chunk 182 optimal weight: 3.9990 chunk 76 optimal weight: 2.9990 chunk 311 optimal weight: 1.9990 chunk 258 optimal weight: 0.9990 chunk 144 optimal weight: 50.0000 chunk 25 optimal weight: 2.9990 chunk 103 optimal weight: 0.8980 chunk 163 optimal weight: 2.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- 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: 0.7988 moved from start: 0.1800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 23135 Z= 0.195 Angle : 0.446 7.283 31710 Z= 0.241 Chirality : 0.035 0.133 4081 Planarity : 0.003 0.037 3983 Dihedral : 3.219 13.045 3360 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 4.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Rotamer: Outliers : 0.83 % Allowed : 10.70 % Favored : 88.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.55 (0.15), residues: 3213 helix: 3.80 (0.10), residues: 2240 sheet: 0.88 (0.30), residues: 287 loop : 1.13 (0.29), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP G 263 HIS 0.006 0.001 HIS C 689 PHE 0.011 0.001 PHE F 553 TYR 0.008 0.001 TYR E 721 ARG 0.002 0.000 ARG D 652 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 280 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 264 time to evaluate : 3.565 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 16 outliers final: 13 residues processed: 271 average time/residue: 0.6149 time to fit residues: 291.2829 Evaluate side-chains 271 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 258 time to evaluate : 3.608 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain C residue 713 MET Chi-restraints excluded: chain D residue 551 LEU Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 300 optimal weight: 3.9990 chunk 35 optimal weight: 3.9990 chunk 177 optimal weight: 0.9980 chunk 227 optimal weight: 3.9990 chunk 176 optimal weight: 2.9990 chunk 262 optimal weight: 0.8980 chunk 173 optimal weight: 1.9990 chunk 310 optimal weight: 3.9990 chunk 194 optimal weight: 20.0000 chunk 189 optimal weight: 30.0000 chunk 143 optimal weight: 30.0000 overall best weight: 2.1786 ------------------------------------------------------------------------------- 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: 0.7993 moved from start: 0.1895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.024 23135 Z= 0.208 Angle : 0.445 6.706 31710 Z= 0.242 Chirality : 0.035 0.133 4081 Planarity : 0.003 0.037 3983 Dihedral : 3.197 13.036 3360 Min Nonbonded Distance : 2.205 Molprobity Statistics. All-atom Clashscore : 5.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.34 % Favored : 98.66 % Rotamer: Outliers : 0.88 % Allowed : 11.12 % Favored : 88.00 % 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: 4.61 (0.15), residues: 3213 helix: 3.86 (0.10), residues: 2240 sheet: 0.85 (0.30), residues: 287 loop : 1.10 (0.29), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.000 TRP G 263 HIS 0.006 0.001 HIS C 689 PHE 0.012 0.001 PHE D 553 TYR 0.007 0.001 TYR E 721 ARG 0.002 0.000 ARG A 652 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 278 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 261 time to evaluate : 3.289 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 17 outliers final: 13 residues processed: 268 average time/residue: 0.6339 time to fit residues: 297.5553 Evaluate side-chains 272 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 259 time to evaluate : 3.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain C residue 713 MET Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 566 ILE Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 192 optimal weight: 10.0000 chunk 123 optimal weight: 1.9990 chunk 185 optimal weight: 50.0000 chunk 93 optimal weight: 50.0000 chunk 60 optimal weight: 5.9990 chunk 197 optimal weight: 4.9990 chunk 211 optimal weight: 0.9990 chunk 153 optimal weight: 6.9990 chunk 28 optimal weight: 8.9990 chunk 243 optimal weight: 2.9990 chunk 282 optimal weight: 50.0000 overall best weight: 3.3990 ------------------------------------------------------------------------------- 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: 0.8015 moved from start: 0.2117 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 23135 Z= 0.305 Angle : 0.480 6.587 31710 Z= 0.262 Chirality : 0.036 0.133 4081 Planarity : 0.003 0.036 3983 Dihedral : 3.230 12.707 3360 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % Rotamer: Outliers : 0.83 % Allowed : 11.48 % Favored : 87.69 % 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: 3.86 (0.10), residues: 2240 sheet: 0.68 (0.30), residues: 287 loop : 1.01 (0.29), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP G 263 HIS 0.006 0.001 HIS C 689 PHE 0.012 0.001 PHE D 600 TYR 0.009 0.001 TYR A 721 ARG 0.002 0.000 ARG A 652 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 278 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 262 time to evaluate : 3.836 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: D 683 MET cc_start: 0.9072 (mmm) cc_final: 0.8385 (mmm) outliers start: 16 outliers final: 14 residues processed: 270 average time/residue: 0.5803 time to fit residues: 269.9888 Evaluate side-chains 271 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 257 time to evaluate : 3.652 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain C residue 713 MET Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 566 ILE Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 566 ILE Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 297 optimal weight: 2.9990 chunk 271 optimal weight: 1.9990 chunk 289 optimal weight: 4.9990 chunk 174 optimal weight: 0.7980 chunk 125 optimal weight: 2.9990 chunk 227 optimal weight: 0.2980 chunk 88 optimal weight: 0.7980 chunk 261 optimal weight: 0.8980 chunk 273 optimal weight: 0.9990 chunk 288 optimal weight: 0.7980 chunk 189 optimal weight: 30.0000 overall best weight: 0.7180 ------------------------------------------------------------------------------- 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: 0.7979 moved from start: 0.2079 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.022 23135 Z= 0.136 Angle : 0.442 7.211 31710 Z= 0.236 Chirality : 0.036 0.136 4081 Planarity : 0.003 0.037 3983 Dihedral : 3.218 13.536 3360 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 5.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.12 % Favored : 98.88 % Rotamer: Outliers : 0.68 % Allowed : 11.74 % Favored : 87.58 % 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: 4.76 (0.15), residues: 3213 helix: 4.00 (0.10), residues: 2240 sheet: 0.82 (0.30), residues: 287 loop : 1.13 (0.30), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP C 255 HIS 0.005 0.001 HIS F 689 PHE 0.010 0.001 PHE B 543 TYR 0.006 0.001 TYR E 721 ARG 0.001 0.000 ARG E 703 *********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 271 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 258 time to evaluate : 3.056 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 outliers start: 13 outliers final: 13 residues processed: 265 average time/residue: 0.5665 time to fit residues: 259.9744 Evaluate side-chains 269 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 256 time to evaluate : 3.614 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain C residue 713 MET Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 566 ILE Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 305 optimal weight: 1.9990 chunk 186 optimal weight: 50.0000 chunk 145 optimal weight: 9.9990 chunk 212 optimal weight: 0.7980 chunk 320 optimal weight: 3.9990 chunk 295 optimal weight: 30.0000 chunk 255 optimal weight: 2.9990 chunk 26 optimal weight: 4.9990 chunk 197 optimal weight: 3.9990 chunk 156 optimal weight: 6.9990 chunk 202 optimal weight: 10.0000 overall best weight: 2.7588 ------------------------------------------------------------------------------- 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: 0.8006 moved from start: 0.2225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 23135 Z= 0.255 Angle : 0.469 7.512 31710 Z= 0.253 Chirality : 0.036 0.136 4081 Planarity : 0.003 0.036 3983 Dihedral : 3.177 13.118 3360 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.49 % Favored : 98.51 % Rotamer: Outliers : 0.68 % Allowed : 11.74 % Favored : 87.58 % 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: 4.70 (0.15), residues: 3213 helix: 3.98 (0.10), residues: 2240 sheet: 0.65 (0.30), residues: 287 loop : 1.04 (0.30), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP C 255 HIS 0.005 0.001 HIS C 689 PHE 0.008 0.001 PHE D 635 TYR 0.009 0.001 TYR E 721 ARG 0.002 0.000 ARG F 625 ********************** 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 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 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 265 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 LEU 299 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 LYS 511 is missing expected H atoms. Skipping. Evaluate side-chains 273 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 260 time to evaluate : 3.434 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 outliers start: 13 outliers final: 12 residues processed: 267 average time/residue: 0.5983 time to fit residues: 277.3090 Evaluate side-chains 268 residues out of total 2989 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 256 time to evaluate : 3.568 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 292 LEU Chi-restraints excluded: chain A residue 610 TYR Chi-restraints excluded: chain B residue 610 TYR Chi-restraints excluded: chain C residue 610 TYR Chi-restraints excluded: chain D residue 610 TYR Chi-restraints excluded: chain E residue 610 TYR Chi-restraints excluded: chain E residue 713 MET Chi-restraints excluded: chain F residue 610 TYR Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 566 ILE Chi-restraints excluded: chain G residue 610 TYR Chi-restraints excluded: chain G residue 713 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 322 random chunks: chunk 272 optimal weight: 3.9990 chunk 78 optimal weight: 0.0000 chunk 235 optimal weight: 30.0000 chunk 37 optimal weight: 3.9990 chunk 70 optimal weight: 0.9990 chunk 255 optimal weight: 2.9990 chunk 107 optimal weight: 7.9990 chunk 262 optimal weight: 0.0980 chunk 32 optimal weight: 0.9980 chunk 47 optimal weight: 50.0000 chunk 224 optimal weight: 0.9980 overall best weight: 0.6186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.097093 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.070172 restraints weight = 243539.077| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 49)----------------| | r_work = 0.3082 r_free = 0.3082 target = 0.071860 restraints weight = 90251.425| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.072833 restraints weight = 49521.984| |-----------------------------------------------------------------------------| r_work (final): 0.3027 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.2180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 23135 Z= 0.133 Angle : 0.442 7.545 31710 Z= 0.235 Chirality : 0.036 0.132 4081 Planarity : 0.003 0.035 3983 Dihedral : 3.167 13.819 3360 Min Nonbonded Distance : 2.255 Molprobity Statistics. All-atom Clashscore : 5.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.93 % Favored : 99.07 % Rotamer: Outliers : 0.57 % Allowed : 11.84 % Favored : 87.58 % 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: 4.08 (0.10), residues: 2240 sheet: 0.81 (0.30), residues: 287 loop : 1.09 (0.30), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP G 255 HIS 0.004 0.001 HIS F 689 PHE 0.011 0.001 PHE F 553 TYR 0.007 0.001 TYR B 623 ARG 0.002 0.000 ARG C 652 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6801.30 seconds wall clock time: 125 minutes 29.67 seconds (7529.67 seconds total)